Sample records for van der walls

  1. Scaling laws for van der Waals interactions in nanostructured materials.

    PubMed

    Gobre, Vivekanand V; Tkatchenko, Alexandre

    2013-01-01

    Van der Waals interactions have a fundamental role in biology, physics and chemistry, in particular in the self-assembly and the ensuing function of nanostructured materials. Here we utilize an efficient microscopic method to demonstrate that van der Waals interactions in nanomaterials act at distances greater than typically assumed, and can be characterized by different scaling laws depending on the dimensionality and size of the system. Specifically, we study the behaviour of van der Waals interactions in single-layer and multilayer graphene, fullerenes of varying size, single-wall carbon nanotubes and graphene nanoribbons. As a function of nanostructure size, the van der Waals coefficients follow unusual trends for all of the considered systems, and deviate significantly from the conventionally employed pairwise-additive picture. We propose that the peculiar van der Waals interactions in nanostructured materials could be exploited to control their self-assembly.

  2. Effect of van der Waals forces on thermal conductance at the interface of a single-wall carbon nanotube array and silicon

    NASA Astrophysics Data System (ADS)

    Feng, Ya; Zhu, Jie; Tang, Dawei

    2014-12-01

    Molecular dynamics simulations are performed to evaluate the effect of van der Waals forces among single-wall carbon nanotubes (SWNTs) on the interfacial thermal conductance between a SWNT array and silicon substrate. First, samples of SWNTs vertically aligned on silicon substrate are simulated, where both the number and arrangement of SWNTs are varied. Results reveal that the interfacial thermal conductance of a SWNT array/Si with van der Waals forces present is higher than when they are absent. To better understand how van der Waals forces affect heat transfer through the interface between SWNTs and silicon, further constructs of one SWNT surrounded by different numbers of other ones are studied, and the results show that the interfacial thermal conductance of the central SWNT increases with increasing van der Waals forces. Through analysis of the covalent bonds and vibrational density of states at the interface, we find that heat transfer across the interface is enhanced with a greater number of chemical bonds and that improved vibrational coupling of the two sides of the interface results in higher interfacial thermal conductance. Van der Waals forces stimulate heat transfer at the interface.

  3. Van der Waals interaction in uniaxial anisotropic media.

    PubMed

    Kornilovitch, Pavel E

    2013-01-23

    Van der Waals interactions between flat surfaces in uniaxial anisotropic media are investigated in the nonretarded limit. The main focus is the effect of nonzero tilt between the optical axis and the surface normal on the strength of the van der Waals attraction. General expressions for the van der Waals free energy are derived using the surface mode method and the transfer-matrix formalism. To facilitate numerical calculations a temperature-dependent three-band parameterization of the dielectric tensor of the liquid crystal 5CB is developed. A solid slab immersed in a liquid crystal experiences a van der Waals torque that aligns the surface normal relative to the optical axis of the medium. The preferred orientation is different for different materials. Two solid slabs in close proximity experience a van der Waals attraction that is strongest for homeotropic alignment of the intervening liquid crystal for all the materials studied. The results have implications for the stability of plate-like colloids in liquid crystal hosts.

  4. Genetics Home Reference: van der Woude syndrome

    MedlinePlus

    ... What is the prognosis of a genetic condition? Genetic and Rare Diseases Information Center Frequency Van der Woude syndrome is believed to occur in 1 in 35,000 to 1 in 100,000 people, based on data from Europe and Asia. Van der Woude syndrome ...

  5. Effective field theories for van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Brambilla, Nora; Shtabovenko, Vladyslav; Tarrús Castellà, Jaume; Vairo, Antonio

    2017-06-01

    Van der Waals interactions between two neutral but polarizable systems at a separation R much larger than the typical size of the systems are at the core of a broad sweep of contemporary problems in settings ranging from atomic, molecular and condensed matter physics to strong interactions and gravity. In this paper, we reexamine the dispersive van der Waals interactions between two hydrogen atoms. The novelty of the analysis resides in the usage of nonrelativistic effective field theories of quantum electrodynamics. In this framework, the van der Waals potential acquires the meaning of a matching coefficient in an effective field theory, dubbed van der Waals effective field theory, suited to describe the low-energy dynamics of an atom pair. It may be computed systematically as a series in R times some typical atomic scale and in the fine-structure constant α . The van der Waals potential gets short-range contributions and radiative corrections, which we compute in dimensional regularization and renormalize here for the first time. Results are given in d space-time dimensions. One can distinguish among different regimes depending on the relative size between 1 /R and the typical atomic bound-state energy, which is of order m α2. Each regime is characterized by a specific hierarchy of scales and a corresponding tower of effective field theories. The short-distance regime is characterized by 1 /R ≫m α2 and the leading-order van der Waals potential is the London potential. We also compute next-to-next-to-next-to-leading-order corrections. In the long-distance regime we have 1 /R ≪m α2. In this regime, the van der Waals potential contains contact terms, which are parametrically larger than the Casimir-Polder potential that describes the potential at large distances. In the effective field theory, the Casimir-Polder potential counts as a next-to-next-to-next-to-leading-order effect. In the intermediate-distance regime, 1 /R ˜m α2, a significantly more complex

  6. Van der Waals model for phase transitions in thermoresponsive surface films.

    PubMed

    McCoy, John D; Curro, John G

    2009-05-21

    Phase transitions in polymeric surface films are studied with a simple model based on the van der Waals equation of state. Each chain is modeled by a single bead attached to the surface by an entropic-Hooke's law spring. The surface coverage is controlled by adjusting the chemical potential, and the equilibrium density profile is calculated with density functional theory. The interesting feature of this model is the multivalued nature of the density profile seen at low temperature. This van der Waals loop behavior is resolved with a Maxwell construction between a high-density phase near the wall and a low-density phase in a "vertical" phase transition. Signatures of the phase transition in experimentally measurable quantities are then found. Numerical calculations are presented for isotherms of surface pressure, for the Poisson ratio, and for the swelling ratio.

  7. The Economics of van der Waals Force Engineering

    NASA Astrophysics Data System (ADS)

    Pinto, Fabrizio

    2008-01-01

    As micro-electro-mechanical system (MEMS) fabrication continues on an ever-decreasing scale, new technological challenges must be successfully negotiated if Moore's Law is to be an even approximately valid model of the future of device miniaturization. Among the most significant obstacles is the existence of strong surface forces related to quantum mechanical van der Waals interatomic interactions, which rapidly diverge as the distance between any two neutral boundaries decreases. The van der Waals force is a contributing factor in several device failures and limitations, including, for instance, stiction and oscillator non-linearities. In the last decade, however, it has been conclusively shown that van der Waals forces are not just a MEMS limitation but can be engineered in both magnitude and sign so as to enable classes of proprietary inventions which either deliver novel capabilities or improve upon existing ones. The evolution of van der Waals force research from an almost exclusively theoretical field in quantum-electro-dynamics to an enabling nanotechnology discipline represents a useful example of the ongoing paradigm shift from government-centered to private-capital funded R&D in cutting-edge physics leading to potentially profitable products. In this paper, we discuss the reasons van der Waals force engineering may lead to the creation of thriving markets both in the short and medium terms by highlighting technical challenges that can be competitively addressed by this novel approach. We also discuss some notable obstacles to the cultural transformation of the academic research community required for the emergence of a functional van der Waals force engineering industry worldwide.

  8. van der Waals heterostructures of germanene, stanene, and silicene with hexagonal boron nitride and their topological domain walls

    NASA Astrophysics Data System (ADS)

    Wang, Maoyuan; Liu, Liping; Liu, Cheng-Cheng; Yao, Yugui

    2016-04-01

    We investigate van der Waals (vdW) heterostructures made of germanene, stanene, or silicene with hexagonal boron nitride (h-BN). The intriguing topological properties of these buckled honeycomb materials can be maintained and further engineered in the heterostructures, where the competition between the substrate effect and external electric fields can be used to control the tunable topological phase transitions. Using such heterostructures as building blocks, various vdW topological domain walls (DW) are designed, along which there exist valley polarized quantum spin Hall edge states or valley-contrasting edge states which are protected by valley(spin)- resolved topological charges and can be tailored by the patterning of the heterojunctions and by external fields.

  9. Van der waals forces on thin liquid films in capillary tubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Herdt, G.C.; Swanson, L.W.

    1993-10-01

    A theory of the van der Waals attraction between a thin liquid films and a capillary tube is presented assuming the presence of a vapor-liquid interface. The model is based on the surface mode analysis method of van Kampen et al. Values for the van der Waals interaction energy per unit area were calculated for liquid films of pentane on a gold substrate assuming a thin liquid film. Results indicate that the effect of capillary curvature on the van der Waals interaction increases as the ratio of the liquid film thickness to the capillary radius is increased. This trend ismore » consistent with predictions based on the Hamaker theory. Deviations from results based on the Hamaker theory are easily explained in terms of retardation of the van der Waals interaction. Because the effect of capillary curvature increases in the regime where retardation effects become important, curvature effects constitute a small correction to the van der Waals forces in a capillary tube.« less

  10. Two-probe versus van der Pauw method in studying the piezoresistivity of single-wall carbon nanotube thin films

    NASA Astrophysics Data System (ADS)

    Yao, Yanbo; Duan, Xiaoshuang; Luo, Jiangjiang; Liu, Tao

    2017-11-01

    The use of the van der Pauw (VDP) method for characterizing and evaluating the piezoresistive behavior of carbon nanomaterial enabled piezoresistive sensors have not been systematically studied. By using single-wall carbon nanotube (SWCNT) thin films as a model system, herein we report a coupled electrical-mechanical experimental study in conjunction with a multiphysics finite element simulation as well as an analytic analysis to compare the two-probe and VDP testing configuration in evaluating the piezoresistive behavior of carbon nanomaterial enabled piezoresistive sensors. The key features regarding the sample aspect ratio dependent piezoresistive sensitivity or gauge factor were identified for the VDP testing configuration. It was found that the VDP test configuration offers consistently higher piezoresistive sensitivity than the two-probe testing method.

  11. Isotope separation by photodissociation of Van der Waal's molecules

    DOEpatents

    Lee, Yuan T.

    1977-01-01

    A method of separating isotopes based on the dissociation of a Van der Waal's complex. A beam of molecules of a Van der Waal's complex containing, as one partner of the complex, a molecular species in which an element is present in a plurality of isotopes is subjected to radiation from a source tuned to a frequency which will selectively excite vibrational motion by a vibrational transition or through electronic transition of those complexed molecules of the molecular species which contain a desired isotope. Since the Van der Waal's binding energy is much smaller than the excitational energy of vibrational motion, the thus excited Van der Waal's complex dissociate into molecular components enriched in the desired isotope. The recoil velocity associated with vibrational to translational and rotational relaxation will send the separated molecules away from the beam whereupon the product enriched in the desired isotope can be separated from the constituents of the beam.

  12. Materials perspective on Casimir and van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Woods, L. M.; Dalvit, D. A. R.; Tkatchenko, A.; Rodriguez-Lopez, P.; Rodriguez, A. W.; Podgornik, R.

    2016-10-01

    Interactions induced by electromagnetic fluctuations, such as van der Waals and Casimir forces, are of universal nature present at any length scale between any types of systems. Such interactions are important not only for the fundamental science of materials behavior, but also for the design and improvement of micro- and nanostructured devices. In the past decade, many new materials have become available, which has stimulated the need for understanding their dispersive interactions. The field of van der Waals and Casimir forces has experienced an impetus in terms of developing novel theoretical and computational methods to provide new insights into related phenomena. The understanding of such forces has far reaching consequences as it bridges concepts in materials, atomic and molecular physics, condensed-matter physics, high-energy physics, chemistry, and biology. This review summarizes major breakthroughs and emphasizes the common origin of van der Waals and Casimir interactions. Progress related to novel ab initio modeling approaches and their application in various systems, interactions in materials with Dirac-like spectra, force manipulations through nontrivial boundary conditions, and applications of van der Waals forces in organic and biological matter are examined. The outlook of the review is to give the scientific community a materials perspective of van der Waals and Casimir phenomena and stimulate the development of experimental techniques and applications.

  13. Materials perspective on Casimir and van der Waals interactions

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Woods, L. M.; Dalvit, D. A. R.; Tkatchenko, A.

    Interactions induced by electromagnetic fluctuations, such as van der Waals and Casimir forces, are of universal nature present at any length scale between any types of systems. In such interactions these are important not only for the fundamental science of materials behavior, but also for the design and improvement of micro- and nanostructured devices. In the past decade, many new materials have become available, which has stimulated the need for understanding their dispersive interactions. The field of van der Waals and Casimir forces has experienced an impetus in terms of developing novel theoretical and computational methods to provide new insightsmore » into related phenomena. The understanding of such forces has far reaching consequences as it bridges concepts in materials, atomic and molecular physics, condensed-matter physics, high-energy physics, chemistry, and biology. Our review summarizes major breakthroughs and emphasizes the common origin of van der Waals and Casimir interactions. Progress related to novel ab initio modeling approaches and their application in various systems, interactions in materials with Dirac-like spectra, force manipulations through nontrivial boundary conditions, and applications of van der Waals forces in organic and biological matter are examined. Finally, the outlook of the review is to give the scientific community a materials perspective of van der Waals and Casimir phenomena and stimulate the development of experimental techniques and applications.« less

  14. Materials perspective on Casimir and van der Waals interactions

    DOE PAGES

    Woods, L. M.; Dalvit, D. A. R.; Tkatchenko, A.; ...

    2016-11-02

    Interactions induced by electromagnetic fluctuations, such as van der Waals and Casimir forces, are of universal nature present at any length scale between any types of systems. In such interactions these are important not only for the fundamental science of materials behavior, but also for the design and improvement of micro- and nanostructured devices. In the past decade, many new materials have become available, which has stimulated the need for understanding their dispersive interactions. The field of van der Waals and Casimir forces has experienced an impetus in terms of developing novel theoretical and computational methods to provide new insightsmore » into related phenomena. The understanding of such forces has far reaching consequences as it bridges concepts in materials, atomic and molecular physics, condensed-matter physics, high-energy physics, chemistry, and biology. Our review summarizes major breakthroughs and emphasizes the common origin of van der Waals and Casimir interactions. Progress related to novel ab initio modeling approaches and their application in various systems, interactions in materials with Dirac-like spectra, force manipulations through nontrivial boundary conditions, and applications of van der Waals forces in organic and biological matter are examined. Finally, the outlook of the review is to give the scientific community a materials perspective of van der Waals and Casimir phenomena and stimulate the development of experimental techniques and applications.« less

  15. Modified Van der Waals equation and law of corresponding states

    NASA Astrophysics Data System (ADS)

    Zhong, Wei; Xiao, Changming; Zhu, Yongkai

    2017-04-01

    It is well known that the Van der Waals equation is a modification of the ideal gas law, yet it can be used to describe both gas and liquid, and some important messages can be obtained from this state equation. However, the Van der Waals equation is not a precise state equation, and it does not give a good description of the law of corresponding states. In this paper, we expand the Van der Waals equation into its Taylor's series form, and then modify the fourth order expansion by changing the constant Virial coefficients into their analogous ones. Via this way, a more precise result about the law of corresponding states has been obtained, and the law of corresponding states can then be expressed as: in terms of the reduced variables, all fluids should obey the same equation with the analogous Virial coefficients. In addition, the system of 3 He with quantum effects has also been taken into consideration with our modified Van der Waals equation, and it is found that, for a normal system without quantum effect, the modification on ideal gas law from the Van der Waals equation is more significant than the real case, however, for a system with quantum effect, this modification is less significant than the real case, thus a factor is introduced in this paper to weaken or strengthen the modification of the Van der Waals equation, respectively.

  16. van der Waals torque

    NASA Astrophysics Data System (ADS)

    Esquivel-Sirvent, Raul; Schatz, George

    2014-03-01

    The theory of generalized van der Waals forces by Lifshtz when applied to optically anisotropic media predicts the existence of a torque. In this work we present a theoretical calculation of the van der Waals torque for two systems. First we consider two isotropic parallel plates where the anisotropy is induced using an external magnetic field. The anisotropy will in turn induce a torque. As a case study we consider III-IV semiconductors such as InSb that can support magneto plasmons. The calculations of the torque are done in the Voigt configuration, that occurs when the magnetic field is parallel to the surface of the slabs. The change in the dielectric function as the magnetic field increases has the effect of decreasing the van der Waals force and increasing the torque. Thus, the external magnetic field is used to tune both the force and torque. The second example we present is the use of the torque in the non retarded regime to align arrays of nano particle slabs. The torque is calculated within Barash and Ginzburg formalism in the nonretarded limit, and is quantified by the introduction of a Hamaker torque constant. Calculations are conducted between anisotropic slabs of materials including BaTiO3 and arrays of Ag nano particles. Depending on the shape and arrangement of the Ag nano particles the effective dielectric function of the array can be tuned as to make it more or less anisotropic. We show how this torque can be used in self assembly of arrays of nano particles. ref. R. Esquivel-Sirvent, G. C. Schatz, Phys. Chem C, 117, 5492 (2013). partial support from DGAPA-UNAM.

  17. Mixed Dimensional Van der Waals Heterostructures for Opto-Electronics.

    NASA Astrophysics Data System (ADS)

    Jariwala, Deep

    The isolation of a growing number of two-dimensional (2D) materials has inspired worldwide efforts to integrate distinct 2D materials into van der Waals (vdW) heterostructures. While a tremendous amount of research activity has occurred in assembling disparate 2D materials into ``all-2D'' van der Waals heterostructures, this concept is not limited to 2D materials alone. Given that any passivated, dangling bond-free surface will interact with another via vdW forces, the vdW heterostructure concept can be extended to include the integration of 2D materials with non-2D materials that adhere primarily through noncovalent interactions. In the first part of this talk I will present our work on emerging mixed-dimensional (2D + nD, where n is 0, 1 or 3) heterostructure devices performed at Northwestern University. I will present two distinct examples of gate-tunable p-n heterojunctions 1. Single layer n-type MoS2\\ (2D) combined with p-type semiconducting single walled carbon nanotubes (1D) and 2. Single layer MoS2 combined with 0D molecular semiconductor, pentacene. I will present the unique electrical properties, underlying charge transport mechanisms and photocurrent responses in both the above systems using a variety of scanning probe microscopy techniques as well as computational analysis. This work shows that van der Waals interactions are robust across different dimensionalities of materials and can allow fabrication of semiconductor devices with unique geometries and properties unforeseen in bulk semiconductors. Finally, I will briefly discuss our recent work from Caltech on near-unity absorption in atomically-thin photovoltaic devices. This work is supported by the Materials Research Center at Northwestern University, funded by the National Science Foundation (NSF DMR-1121262) and the Resnick Sustainability Institute at Caltech.

  18. Enhanced Chiral Discriminatory van der Waals Interactions Mediated by Chiral Surfaces

    NASA Astrophysics Data System (ADS)

    Barcellona, Pablo; Safari, Hassan; Salam, A.; Buhmann, Stefan Yoshi

    2017-05-01

    We predict a discriminatory interaction between a chiral molecule and an achiral molecule which is mediated by a chiral body. To achieve this, we generalize the van der Waals interaction potential between two ground-state molecules with electric, magnetic, and chiral response to nontrivial environments. The force is evaluated using second-order perturbation theory with an effective Hamiltonian. Chiral media enhance or reduce the free interaction via many-body interactions, making it possible to measure the chiral contributions to the van der Waals force with current technology. The van der Waals interaction is discriminatory with respect to enantiomers of different handedness and could be used to separate enantiomers. We also suggest a specific geometric configuration where the electric contribution to the van der Waals interaction is zero, making the chiral component the dominant effect.

  19. Jacobus Schroeder van der Kolk (1797-1862): his resistance against materialism.

    PubMed

    Eling, P

    1998-07-01

    Schroeder van der Kolk is regarded as the founder of Dutch psychiatry and neurology. This paper describes his vitalistic views on the relation between body and soul, as formulated by him in a series of lectures. These lectures were intended to counteract the materialistic tendencies of some of Schroeder van der Kolk's French and German contemporaries. It is argued that Schroeder van der Kolk can be regarded as the transition in Holland from the "Naturphilosophie" approach to the modern experimental approach in physiology. Copyright 1998 Academic Press.

  20. Quantum synchronization of quantum van der Pol oscillators with trapped ions.

    PubMed

    Lee, Tony E; Sadeghpour, H R

    2013-12-06

    The van der Pol oscillator is the prototypical self-sustained oscillator and has been used to model nonlinear behavior in biological and other classical processes. We investigate how quantum fluctuations affect phase locking of one or many van der Pol oscillators. We find that phase locking is much more robust in the quantum model than in the equivalent classical model. Trapped-ion experiments are ideally suited to simulate van der Pol oscillators in the quantum regime via sideband heating and cooling of motional modes. We provide realistic experimental parameters for 171Yb+ achievable with current technology.

  1. Colossal terahertz nonlinearity of tunneling van der Waals gap (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Bahk, Young-Mi; Kang, Bong Joo; Kim, Yong Seung; Kim, Joon-Yeon; Kim, Won Tae; Kim, Tae Yun; Kang, Taehee; Rhie, Ji Yeah; Han, Sanghoon; Park, Cheol-Hwan; Rotermund, Fabian; Kim, Dai-Sik

    2016-09-01

    We manufactured an array of three angstrom-wide, five millimeter-long van der Waals gaps of copper-graphene-copper composite, in which unprecedented nonlinearity was observed. To probe and manipulate van der Waals gaps with long wavelength electromagnetic waves such as terahertz waves, one is required to fabricate vertically oriented van der Waals gaps sandwiched between two metal planes with an infinite length in the sense of being much larger than any of the wavelengths used. By comparison with the simple vertical stacking of metal-graphene-metal structure, in our structure, background signals are completely blocked enabling all the light to squeeze through the gap without any strays. When the angstrom-sized van der Waals gaps are irradiated with intense terahertz pulses, the transient voltage across the gap reaches up to 5 V with saturation, sufficiently strong to deform the quantum barrier of angstrom gaps. The large transient potential difference across the gap facilitates electron tunneling through the quantum barrier, blocking terahertz waves completely. This negative feedback of electron tunneling leads to colossal nonlinear optical response, a 97% decrease in the normalized transmittance. Our technology for infinitely long van der Waals gaps can be utilized for other atomically thin materials than single layer graphene, enabling linear and nonlinear angstrom optics in a broad spectral range.

  2. Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions

    DOE PAGES

    Benali, Anouar; Shulenburger, Luke; Romero, Nichols A.; ...

    2014-06-12

    Van der Waals forces are notoriously difficult to account for from first principles. We perform extensive calculation to assess the usefulness and validity of diffusion quantum Monte Carlo when applied to van der Waals forces. We present results for noble gas solids and clusters - archetypical van der Waals dominated assemblies, as well as a relevant pi-pi stacking supramolecular complex: DNA + intercalating anti-cancer drug Ellipticine.

  3. Cosmological models constructed by van der Waals fluid approximation and volumetric expansion

    NASA Astrophysics Data System (ADS)

    Samanta, G. C.; Myrzakulov, R.

    The universe modeled with van der Waals fluid approximation, where the van der Waals fluid equation of state contains a single parameter ωv. Analytical solutions to the Einstein’s field equations are obtained by assuming the mean scale factor of the metric follows volumetric exponential and power-law expansions. The model describes a rapid expansion where the acceleration grows in an exponential way and the van der Waals fluid behaves like an inflation for an initial epoch of the universe. Also, the model describes that when time goes away the acceleration is positive, but it decreases to zero and the van der Waals fluid approximation behaves like a present accelerated phase of the universe. Finally, it is observed that the model contains a type-III future singularity for volumetric power-law expansion.

  4. Theory of coherent van der Waals matter.

    PubMed

    Kulić, Igor M; Kulić, Miodrag L

    2014-12-01

    We explain in depth the previously proposed theory of the coherent van der Waals (cvdW) interaction, the counterpart of van der Waals (vdW) force, emerging in spatially coherently fluctuating electromagnetic fields. We show that cvdW driven matter is dominated by many-body interactions, which are significantly stronger than those found in standard van der Waals (vdW) systems. Remarkably, the leading two- and three-body interactions are of the same order with respect to the distance (∝R(-6)), in contrast to the usually weak vdW three-body effects (∝R(-9)). From a microscopic theory we show that the anisotropic cvdW many-body interactions drive the formation of low-dimensional structures such as chains, membranes, and vesicles with very unusual, nonlocal properties. In particular, cvdW chains display a logarithmically growing stiffness with the chain length, while cvdW membranes have a bending modulus growing linearly with their size. We argue that the cvdW anisotropic many-body forces cause local cohesion but also a negative effective "surface tension." We conclude by deriving the equation of state for cvdW materials and propose experiments to test the theory, in particular the unusual three-body nature of cvdW.

  5. Theory of coherent van der Waals matter

    NASA Astrophysics Data System (ADS)

    Kulić, Igor M.; Kulić, Miodrag L.

    2014-12-01

    We explain in depth the previously proposed theory of the coherent van der Waals (cvdW) interaction, the counterpart of van der Waals (vdW) force, emerging in spatially coherently fluctuating electromagnetic fields. We show that cvdW driven matter is dominated by many-body interactions, which are significantly stronger than those found in standard van der Waals (vdW) systems. Remarkably, the leading two- and three-body interactions are of the same order with respect to the distance (∝R-6) , in contrast to the usually weak vdW three-body effects (∝R-9 ). From a microscopic theory we show that the anisotropic cvdW many-body interactions drive the formation of low-dimensional structures such as chains, membranes, and vesicles with very unusual, nonlocal properties. In particular, cvdW chains display a logarithmically growing stiffness with the chain length, while cvdW membranes have a bending modulus growing linearly with their size. We argue that the cvdW anisotropic many-body forces cause local cohesion but also a negative effective "surface tension." We conclude by deriving the equation of state for cvdW materials and propose experiments to test the theory, in particular the unusual three-body nature of cvdW.

  6. Implication of Two-Coupled Differential Van der Pol Duffing Oscillator in Weak Signal Detection

    NASA Astrophysics Data System (ADS)

    Peng, Hang-hang; Xu, Xue-mei; Yang, Bing-chu; Yin, Lin-zi

    2016-04-01

    The principle of the Van der Pol Duffing oscillator for state transition and for determining critical value is described, which has been studied to indicate that the application of the Van der Pol Duffing oscillator in weak signal detection is feasible. On the basis of this principle, an improved two-coupled differential Van der Pol Duffing oscillator is proposed which can identify signals under any frequency and ameliorate signal-to-noise ratio (SNR). The analytical methods of the proposed model and the construction of the proposed oscillator are introduced in detail. Numerical experiments on the properties of the proposed oscillator compared with those of the Van der Pol Duffing oscillator are carried out. Our numerical simulations have confirmed the analytical treatment. The results demonstrate that this novel oscillator has better detection performance than the Van der Pol Duffing oscillator.

  7. Measuring the thermal boundary resistance of van der Waals contacts using an individual carbon nanotube.

    PubMed

    Hirotani, Jun; Ikuta, Tatsuya; Nishiyama, Takashi; Takahashi, Koji

    2013-01-16

    Interfacial thermal transport via van der Waals interaction is quantitatively evaluated using an individual multi-walled carbon nanotube bonded on a platinum hot-film sensor. The thermal boundary resistance per unit contact area was obtained at the interface between the closed end or sidewall of the nanotube and platinum, gold, or a silicon dioxide surface. When taking into consideration the surface roughness, the thermal boundary resistance at the sidewall is found to coincide with that at the closed end. A new finding is that the thermal boundary resistance between a carbon nanotube and a solid surface is independent of the materials within the experimental errors, which is inconsistent with a traditional phonon mismatch model, which shows a clear material dependence of the thermal boundary resistance. Our data indicate the inapplicability of existing phonon models when weak van der Waals forces are dominant at the interfaces.

  8. Dynamical screening of the van der Waals interaction between graphene layers.

    PubMed

    Dappe, Y J; Bolcatto, P G; Ortega, J; Flores, F

    2012-10-24

    The interaction between graphene layers is analyzed combining local orbital DFT and second order perturbation theory. For this purpose we use the linear combination of atomic orbitals-orbital occupancy (LCAO-OO) formalism, that allows us to separate the interaction energy as the sum of a weak chemical interaction between graphene layers plus the van der Waals interaction (Dappe et al 2006 Phys. Rev. B 74 205434). In this work, the weak chemical interaction is calculated by means of corrected-LDA calculations using an atomic-like sp(3)d(5) basis set. The van der Waals interaction is calculated by means of second order perturbation theory using an atom-atom interaction approximation and the atomic-like-orbital occupancies. We also analyze the effect of dynamical screening in the van der Waals interaction using a simple model. We find that this dynamical screening reduces by 40% the van der Waals interaction. Taking this effect into account, we obtain a graphene-graphene interaction energy of 70 ± 5 meV/atom in reasonable agreement with the experimental evidence.

  9. Dynamical property analysis of fractionally damped van der pol oscillator and its application

    NASA Astrophysics Data System (ADS)

    Zhong, Qiuhui; Zhang, Chunrui

    2012-01-01

    In this paper, the fractionally damped van der pol equation was studied. Firstly, the fractionally damped van der pol equation was transformed into a set of integer order equations. Then the Lyapunov exponents diagram was given. Secondly, it was transformed into a set of fractional integral equations and solved by a predictor-corrector method. The time domain diagrams and phase trajectory were used to describe the dynamic behavior. Finally, the fractionally damped van der pol equation was used to detect a weak signal.

  10. van der Waals Interactions on the Mesoscale: Open-Science Implementation, Anisotropy, Retardation, and Solvent Effects.

    PubMed

    Dryden, Daniel M; Hopkins, Jaime C; Denoyer, Lin K; Poudel, Lokendra; Steinmetz, Nicole F; Ching, Wai-Yim; Podgornik, Rudolf; Parsegian, Adrian; French, Roger H

    2015-09-22

    The self-assembly of heterogeneous mesoscale systems is mediated by long-range interactions, including van der Waals forces. Diverse mesoscale architectures, built of optically and morphologically anisotropic elements such as DNA, collagen, single-walled carbon nanotubes, and inorganic materials, require a tool to calculate the forces, torques, interaction energies, and Hamaker coefficients that govern assembly in such systems. The mesoscale Lifshitz theory of van der Waals interactions can accurately describe solvent and temperature effects, retardation, and optically and morphologically anisotropic materials for cylindrical and planar interaction geometries. The Gecko Hamaker open-science software implementation of this theory enables new and sophisticated insights into the properties of important organic/inorganic systems: interactions show an extended range of magnitudes and retardation rates, DNA interactions show an imprint of base pair composition, certain SWCNT interactions display retardation-dependent nonmonotonicity, and interactions are mapped across a range of material systems in order to facilitate rational mesoscale design.

  11. Atomically thin p-n junctions with van der Waals heterointerfaces.

    PubMed

    Lee, Chul-Ho; Lee, Gwan-Hyoung; van der Zande, Arend M; Chen, Wenchao; Li, Yilei; Han, Minyong; Cui, Xu; Arefe, Ghidewon; Nuckolls, Colin; Heinz, Tony F; Guo, Jing; Hone, James; Kim, Philip

    2014-09-01

    Semiconductor p-n junctions are essential building blocks for electronic and optoelectronic devices. In conventional p-n junctions, regions depleted of free charge carriers form on either side of the junction, generating built-in potentials associated with uncompensated dopant atoms. Carrier transport across the junction occurs by diffusion and drift processes influenced by the spatial extent of this depletion region. With the advent of atomically thin van der Waals materials and their heterostructures, it is now possible to realize a p-n junction at the ultimate thickness limit. Van der Waals junctions composed of p- and n-type semiconductors--each just one unit cell thick--are predicted to exhibit completely different charge transport characteristics than bulk heterojunctions. Here, we report the characterization of the electronic and optoelectronic properties of atomically thin p-n heterojunctions fabricated using van der Waals assembly of transition-metal dichalcogenides. We observe gate-tunable diode-like current rectification and a photovoltaic response across the p-n interface. We find that the tunnelling-assisted interlayer recombination of the majority carriers is responsible for the tunability of the electronic and optoelectronic processes. Sandwiching an atomic p-n junction between graphene layers enhances the collection of the photoexcited carriers. The atomically scaled van der Waals p-n heterostructures presented here constitute the ultimate functional unit for nanoscale electronic and optoelectronic devices.

  12. Resonance oscillations of nonreciprocal long-range van der Waals forces between atoms in electromagnetic fields

    NASA Astrophysics Data System (ADS)

    Sherkunov, Yury

    2018-03-01

    We study theoretically the van der Waals interaction between two atoms out of equilibrium with an isotropic electromagnetic field. We demonstrate that at large interatomic separations, the van der Waals forces are resonant, spatially oscillating, and nonreciprocal due to resonance absorption and emission of virtual photons. We suggest that the van der Waals forces can be controlled and manipulated by tuning the spectrum of artificially created random light.

  13. Concurrent Van der Woude syndrome and Turner syndrome: A case report.

    PubMed

    Los, Evan; Baines, Hayley; Guttmann-Bauman, Ines

    2017-01-01

    Most cases of Van der Woude syndrome are caused by a mutation to interferon regulatory factor 6 on chromosome 1. Turner syndrome is caused by complete or partial absence of the second sex chromosome in girls. We describe a unique case of the two syndromes occurring concurrently though apparently independently in a girl with Van der Woude syndrome diagnosed at birth and Turner syndrome at 14 years 9 months. Short stature was initially misattributed to Van der Woude syndrome and pituitary insufficiency associated with clefts before correctly diagnosing Turner syndrome. We discuss the prevalence of delayed diagnosis of Turner syndrome, the rarity of reports of concurrent autosomal chromosome mutation and sex chromosome deletion, as well as the need to consider the diagnosis of Turner syndrome in all girls with short stature regardless of prior medical history.

  14. Compressible liquid flow in nano- or micro-sized circular tubes considering wall-liquid Lifshitz-van der Waals interaction

    NASA Astrophysics Data System (ADS)

    Zhang, Xueling; Zhu, Weiyao; Cai, Qiang; Shi, Yutao; Wu, Xuehong; Jin, Tingxiang; Yang, Lianzhi; Song, Hongqing

    2018-06-01

    Although nano- and micro-scale phenomena for fluid flows are ubiquitous in tight oil reservoirs or in nano- or micro-sized channels, the mechanisms behind them remain unclear. In this study, we consider the wall-liquid interaction to investigate the flow mechanisms behind a compressible liquid flow in nano- or micro-sized circular tubes. We assume that the liquid is attracted by the wall surface primarily by the Lifshitz-van der Waals (LW) force, whereas electrostatic forces are negligible. The long-range LW force is thus introduced into the Navier-Stokes equations. The nonlinear equations of motion are decoupled by using the hydrodynamic vorticity-stream functions, from which an approximate analytical perturbation solution is obtained. The proposed model considers the LW force and liquid compressibility to obtain the velocity and pressure fields, which are consistent with experimentally observed micro-size effects. A smaller tube radius implies smaller dimensionless velocity, and when the tube radius decreases to a certain radius Rm, a fluid no longer flows, where Rm is the lower limit of the movable-fluid radius. The radius Rm is calculated, and the results are consistent with previous experimental results. These results reveal that micro-size effects are caused by liquid compressibility and wall-liquid interactions, such as the LW force, for a liquid flowing in nano- or micro-sized channels or pores. The attractive LW force enhances the flow's radial resistance, and the liquid compressibility transmits the radial resistance to the streaming direction via volume deformation, thereby decreasing the streaming velocity.

  15. Simon van der Meer (1925-2011):. A Modest Genius of Accelerator Science

    NASA Astrophysics Data System (ADS)

    Chohan, Vinod C.

    2011-02-01

    Simon van der Meer was a brilliant scientist and a true giant of accelerator science. His seminal contributions to accelerator science have been essential to this day in our quest for satisfying the demands of modern particle physics. Whether we talk of long base-line neutrino physics or antiproton-proton physics at Fermilab or proton-proton physics at LHC, his techniques and inventions have been a vital part of the modern day successes. Simon van der Meer and Carlo Rubbia were the first CERN scientists to become Nobel laureates in Physics, in 1984. Van der Meer's lesserknown contributions spanned a whole range of subjects in accelerator science, from magnet design to power supply design, beam measurements, slow beam extraction, sophisticated programs and controls.

  16. Engineering Low Dimensional Materials with van der Waals Interaction

    NASA Astrophysics Data System (ADS)

    Jin, Chenhao

    the consequence of interlayer interaction, as well as its systematic evolution in the parameter space. Experimentally, optical spectroscopy is a powerful tool to investigate properties of materials, owing to its insusceptibility to extrinsic effects like defects, capability of obtaining information in large spectral range, and the sensitivity to not only density of states but also wavefunction through transition matrix element. Following the classification of interlayer interaction, I will present optical spectroscopy studies of three van der Waals systems: Two-dimensional few layer phosphorene, one-dimensional double-walled nanotubes, and two-dimensional graphene/hexagonal Boron Nitride heterostructure. Experimental results exhibit rich and distinctively different effects of interlayer interaction in these systems, as a demonstration of the colorful physics from the large parameter space. On the other hand, all these cases can be well-described by the methods developed in the theory part, which explains experimental results quantitatively through only a few parameters each with clear physical meaning. Therefore, the formalism given here, both from theoretical and experimental aspects, offers a generally useful methodology to study, understand and design van der Waals materials for both fascinating physics and novel applications.

  17. A New Method for Suppressing Periodic Narrowband Interference Based on the Chaotic van der Pol Oscillator

    NASA Astrophysics Data System (ADS)

    Lu, Jia; Zhang, Xiaoxing; Xiong, Hao

    The chaotic van der Pol oscillator is a powerful tool for detecting defects in electric systems by using online partial discharge (PD) monitoring. This paper focuses on realizing weak PD signal detection in the strong periodic narrowband interference by using high sensitivity to the periodic narrowband interference signals and immunity to white noise and PD signals of chaotic systems. A new approach to removing the periodic narrowband interference by using a van der Pol chaotic oscillator is described by analyzing the motion characteristic of the chaotic oscillator on the basis of the van der Pol equation. Furthermore, the Floquet index for measuring the amplitude of periodic narrowband signals is redefined. The denoising signal processed by the chaotic van der Pol oscillators is further processed by wavelet analysis. Finally, the denoising results verify that the periodic narrowband and white noise interference can be removed efficiently by combining the theory of the chaotic van der Pol oscillator and wavelet analysis.

  18. The Forced van der Pol Equation

    ERIC Educational Resources Information Center

    Fay, Temple H.

    2009-01-01

    We report on a study of the forced van der Pol equation x + [epsilon](x[superscript 2] - 1)x + x = F cos[omega]t, by solving numerically the differential equation for a variety of values of the parameters [epsilon], F and [omega]. In doing so, many striking and interesting trajectories can be discovered and phenomena such as frequency entrainment,…

  19. Dynamical importance of van der Waals saddle and excited potential surface in C(1D)+D2 complex-forming reaction

    PubMed Central

    Shen, Zhitao; Ma, Haitao; Zhang, Chunfang; Fu, Mingkai; Wu, Yanan; Bian, Wensheng; Cao, Jianwei

    2017-01-01

    Encouraged by recent advances in revealing significant effects of van der Waals wells on reaction dynamics, many people assume that van der Waals wells are inevitable in chemical reactions. Here we find that the weak long-range forces cause van der Waals saddles in the prototypical C(1D)+D2 complex-forming reaction that have very different dynamical effects from van der Waals wells at low collision energies. Accurate quantum dynamics calculations on our highly accurate ab initio potential energy surfaces with van der Waals saddles yield cross-sections in close agreement with crossed-beam experiments, whereas the same calculations on an earlier surface with van der Waals wells produce much smaller cross-sections at low energies. Further trajectory calculations reveal that the van der Waals saddle leads to a torsion then sideways insertion reaction mechanism, whereas the well suppresses reactivity. Quantum diffraction oscillations and sharp resonances are also predicted based on our ground- and excited-state potential energy surfaces. PMID:28094253

  20. Near-Unity Absorption in van der Waals Semiconductors for Ultrathin Optoelectronics.

    PubMed

    Jariwala, Deep; Davoyan, Artur R; Tagliabue, Giulia; Sherrott, Michelle C; Wong, Joeson; Atwater, Harry A

    2016-09-14

    We demonstrate near-unity, broadband absorbing optoelectronic devices using sub-15 nm thick transition metal dichalcogenides (TMDCs) of molybdenum and tungsten as van der Waals semiconductor active layers. Specifically, we report that near-unity light absorption is possible in extremely thin (<15 nm) van der Waals semiconductor structures by coupling to strongly damped optical modes of semiconductor/metal heterostructures. We further fabricate Schottky junction devices using these highly absorbing heterostructures and characterize their optoelectronic performance. Our work addresses one of the key criteria to enable TMDCs as potential candidates to achieve high optoelectronic efficiency.

  1. Van der Waals forces in pNRQED

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Shtabovenko, Vladyslav

    2016-01-22

    We report on the calculation of electromagnetic van der Waals forces [1] between two hydrogen atoms using non-relativistic effective field theories (EFTs) of QED for large and small momentum transfers with respect to the intrinsic energy scale of the hydrogen atom. Our results reproduce the well known London and Casimir-Polder forces.

  2. A notable difference between ideal gas and infinite molar volume limit of van der Waals gas

    NASA Astrophysics Data System (ADS)

    Liu, Q. H.; Shen, Y.; Bai, R. L.; Wang, X.

    2010-05-01

    The van der Waals equation of state does not sufficiently represent a gas unless a thermodynamic potential with two proper and independent variables is simultaneously determined. The limiting procedures under which the behaviour of the van der Waals gas approaches that of an ideal gas are letting two van der Waals coefficients be zero rather than letting the molar volume become infinitely large; otherwise, the partial derivative of internal energy with respect to pressure at a fixed temperature does not vanish.

  3. Self-Aligned van der Waals Heterojunction Diodes and Transistors.

    PubMed

    Sangwan, Vinod K; Beck, Megan E; Henning, Alex; Luo, Jiajia; Bergeron, Hadallia; Kang, Junmo; Balla, Itamar; Inbar, Hadass; Lauhon, Lincoln J; Hersam, Mark C

    2018-02-14

    A general self-aligned fabrication scheme is reported here for a diverse class of electronic devices based on van der Waals materials and heterojunctions. In particular, self-alignment enables the fabrication of source-gated transistors in monolayer MoS 2 with near-ideal current saturation characteristics and channel lengths down to 135 nm. Furthermore, self-alignment of van der Waals p-n heterojunction diodes achieves complete electrostatic control of both the p-type and n-type constituent semiconductors in a dual-gated geometry, resulting in gate-tunable mean and variance of antiambipolar Gaussian characteristics. Through finite-element device simulations, the operating principles of source-gated transistors and dual-gated antiambipolar devices are elucidated, thus providing design rules for additional devices that employ self-aligned geometries. For example, the versatility of this scheme is demonstrated via contact-doped MoS 2 homojunction diodes and mixed-dimensional heterojunctions based on organic semiconductors. The scalability of this approach is also shown by fabricating self-aligned short-channel transistors with subdiffraction channel lengths in the range of 150-800 nm using photolithography on large-area MoS 2 films grown by chemical vapor deposition. Overall, this self-aligned fabrication method represents an important step toward the scalable integration of van der Waals heterojunction devices into more sophisticated circuits and systems.

  4. Isotope engineering of van der Waals interactions in hexagonal boron nitride

    NASA Astrophysics Data System (ADS)

    Vuong, T. Q. P.; Liu, S.; van der Lee, A.; Cuscó, R.; Artús, L.; Michel, T.; Valvin, P.; Edgar, J. H.; Cassabois, G.; Gil, B.

    2018-02-01

    Hexagonal boron nitride is a model lamellar compound where weak, non-local van der Waals interactions ensure the vertical stacking of two-dimensional honeycomb lattices made of strongly bound boron and nitrogen atoms. We study the isotope engineering of lamellar compounds by synthesizing hexagonal boron nitride crystals with nearly pure boron isotopes (10B and 11B) compared to those with the natural distribution of boron (20 at% 10B and 80 at% 11B). On the one hand, as with standard semiconductors, both the phonon energy and electronic bandgap varied with the boron isotope mass, the latter due to the quantum effect of zero-point renormalization. On the other hand, temperature-dependent experiments focusing on the shear and breathing motions of adjacent layers revealed the specificity of isotope engineering in a layered material, with a modification of the van der Waals interactions upon isotope purification. The electron density distribution is more diffuse between adjacent layers in 10BN than in 11BN crystals. Our results open perspectives in understanding and controlling van der Waals bonding in layered materials.

  5. Isotope engineering of van der Waals interactions in hexagonal boron nitride.

    PubMed

    Vuong, T Q P; Liu, S; Van der Lee, A; Cuscó, R; Artús, L; Michel, T; Valvin, P; Edgar, J H; Cassabois, G; Gil, B

    2018-02-01

    Hexagonal boron nitride is a model lamellar compound where weak, non-local van der Waals interactions ensure the vertical stacking of two-dimensional honeycomb lattices made of strongly bound boron and nitrogen atoms. We study the isotope engineering of lamellar compounds by synthesizing hexagonal boron nitride crystals with nearly pure boron isotopes ( 10 B and 11 B) compared to those with the natural distribution of boron (20 at% 10 B and 80 at% 11 B). On the one hand, as with standard semiconductors, both the phonon energy and electronic bandgap varied with the boron isotope mass, the latter due to the quantum effect of zero-point renormalization. On the other hand, temperature-dependent experiments focusing on the shear and breathing motions of adjacent layers revealed the specificity of isotope engineering in a layered material, with a modification of the van der Waals interactions upon isotope purification. The electron density distribution is more diffuse between adjacent layers in 10 BN than in 11 BN crystals. Our results open perspectives in understanding and controlling van der Waals bonding in layered materials.

  6. Inflationary universe in terms of a van der Waals viscous fluid

    NASA Astrophysics Data System (ADS)

    Brevik, I.; Elizalde, E.; Odintsov, S. D.; Timoshkin, A. V.

    The inflationary expansion of our early-time universe is considered in terms of the van der Waals equation, as equation of state for the cosmic fluid, where a bulk viscosity contribution is assumed to be present. The corresponding gravitational equations for the energy density in a homogeneous and isotropic Friedmann-Lemaître-Robertson-Walker universe are solved, and an analytic expression for the scale factor is obtained. Attention is paid, specifically, to the role of the viscosity term in the accelerated expansion; the values of the slow-roll parameters, the spectral index, and the tensor-to-scalar ratio for the van der Waals model are calculated and compared with the most recent astronomical data from the Planck satellite. By imposing reasonable restrictions on the parameters of the van der Waals equation, in the presence of viscosity, it is shown to be possible for this model to comply quite precisely with the observational data. One can therefore conclude that the inclusion of viscosity in the theory of the inflationary epoch may definitely improve the cosmological models.

  7. Vibration-rotation-tunneling spectroscopy of the van der Waals Bond: A new look at intermolecular forces

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Cohen, R.C.; Saykally, R.J.

    Measurements of the low-frequency van der Waals vibrations in weakly bound complexes by high-resolution laser spectroscopy provide a means to probe intermolecular forces at unprecedented levels of detail and precision. Several new methods are presently being used to record vibration/rotation-tunneling (VRT) transitions associated with the motions of the weak bonds in van der Waals clusters. The most direct measurements are those probing only the van der Waals modes themselves, which occur at far-infrared wavelengths. This article presents a review of the information on both intramolecular forces and intramolecular dynamics that has been obtained from far-infrared VRT spectra of 18 complexesmore » during the past several years. Some rotationally resolved measurements of van der Waals modes observed in combination with electronic or vibrational excitation are also discussed. 185 refs., 15 figs., 1 tab.« less

  8. Phase-Defined van der Waals Schottky Junctions with Significantly Enhanced Thermoelectric Properties.

    PubMed

    Wang, Qiaoming; Yang, Liangliang; Zhou, Shengwen; Ye, Xianjun; Wang, Zhe; Zhu, Wenguang; McCluskey, Matthew D; Gu, Yi

    2017-07-06

    We demonstrate a van der Waals Schottky junction defined by crystalline phases of multilayer In 2 Se 3 . Besides ideal diode behaviors and the gate-tunable current rectification, the thermoelectric power is significantly enhanced in these junctions by more than three orders of magnitude compared with single-phase multilayer In 2 Se 3 , with the thermoelectric figure-of-merit approaching ∼1 at room temperature. Our results suggest that these significantly improved thermoelectric properties are not due to the 2D quantum confinement effects but instead are a consequence of the Schottky barrier at the junction interface, which leads to hot carrier transport and shifts the balance between thermally and field-driven currents. This "bulk" effect extends the advantages of van der Waals materials beyond the few-layer limit. Adopting such an approach of using energy barriers between van der Waals materials, where the interface states are minimal, is expected to enhance the thermoelectric performance in other 2D materials as well.

  9. Van der Waals interaction mediated by an optically uniaxial layer

    NASA Astrophysics Data System (ADS)

    Šarlah, A.; Žumer, S.

    2001-11-01

    We study the van der Waals interaction between macroscopic bodies separated by a thin anisotropic film with a uniaxial permittivity tensor. We describe the effect of anisotropy of the media on the magnitude and sign of the interaction. The resulting differences in the van der Waals interaction are especially important for the stability of strongly confined liquid crystals, and nanostructures characterized by highly uniaxial macroscopic molecular arrangement, such as in self-assemblies of long organic molecules forming films, membranes, colloids, etc. We introduce an improved expression for the Hamaker constant which takes into account the uniaxial symmetry of a medium. In special cases neglecting the optical anisotropy even leads to an incorrect sign of the interaction.

  10. Geometrothermodynamics of Van der Waals black hole

    NASA Astrophysics Data System (ADS)

    Hu, Yumin; Chen, Juhua; Wang, Yongjiu

    2017-12-01

    We study the geometrothermodynamics of a special asymptotically AdS black hole, i.e. Van der Waals ( VdW) black hole, in the extended phase space where the negative cosmological constant Λ can be regarded as thermodynamic pressure. Analysing some special conditions of this black hole with geometrothermodynamical method, we find a good correlation with ordinary cases according to the state equation.

  11. Spin-Flavor van der Waals Forces and NN interaction

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Alvaro Calle Cordon, Enrique Ruiz Arriola

    A major goal in Nuclear Physics is the derivation of the Nucleon-Nucleon (NN) interaction from Quantum Chromodynamics (QCD). In QCD the fundamental degrees of freedom are colored quarks and gluons which are confined to form colorless strongly interacting hadrons. Because of this the resulting nuclear forces at sufficiently large distances correspond to spin-flavor excitations, very much like the dipole excitations generating the van der Waals (vdW) forces acting between atoms. We study the Nucleon-Nucleon interaction in the Born-Oppenheimer approximation at second order in perturbation theory including the Delta resonance as an intermediate state. The potential resembles strongly chiral potentials computedmore » either via soliton models or chiral perturbation theory and has a van der Waals like singularity at short distances which is handled by means of renormalization techniques. Results for the deuteron are discussed.« less

  12. A high-pressure van der Waals compound in solid nitrogen-helium mixtures

    NASA Technical Reports Server (NTRS)

    Vos, W. L.; Finger, L. W.; Hemley, R. J.; Hu, J. Z.; Mao, H. K.; Schouten, J. A.

    1992-01-01

    A detailed diamond anvil-cell study using synchrotron X-ray diffraction, Raman scattering, and optical microscopy has been conducted for the He-N system, with a view to the weakly-bound van der Waals molecule interactions that can be formed in the gas phase. High pressure is found to stabilize the formation of a stoichiometric, solid van der Waals compound of He(N2)11 composition which may exemplify a novel class of compounds found at high pressures in the interiors of the outer planets and their satellites.

  13. Accurate van der Waals force field for gas adsorption in porous materials.

    PubMed

    Sun, Lei; Yang, Li; Zhang, Ya-Dong; Shi, Qi; Lu, Rui-Feng; Deng, Wei-Qiao

    2017-09-05

    An accurate van der Waals force field (VDW FF) was derived from highly precise quantum mechanical (QM) calculations. Small molecular clusters were used to explore van der Waals interactions between gas molecules and porous materials. The parameters of the accurate van der Waals force field were determined by QM calculations. To validate the force field, the prediction results from the VDW FF were compared with standard FFs, such as UFF, Dreiding, Pcff, and Compass. The results from the VDW FF were in excellent agreement with the experimental measurements. This force field can be applied to the prediction of the gas density (H 2 , CO 2 , C 2 H 4 , CH 4 , N 2 , O 2 ) and adsorption performance inside porous materials, such as covalent organic frameworks (COFs), zeolites and metal organic frameworks (MOFs), consisting of H, B, N, C, O, S, Si, Al, Zn, Mg, Ni, and Co. This work provides a solid basis for studying gas adsorption in porous materials. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  14. Van der Waals equation of state revisited: importance of the dispersion correction.

    PubMed

    de Visser, Sam P

    2011-04-28

    One of the most basic equations of state describing nonideal gases and liquids is the van der Waals equation of state, and as a consequence, it is generally taught in most first year undergraduate chemistry courses. In this work, we show that the constants a and b in the van der Waals equation of state are linearly proportional to the polarizability volume of the molecules in a gas or liquid. Using this information, a new thermodynamic one-parameter equation of state is derived that contains experimentally measurable variables and physics constants only. This is the first equation of state apart from the Ideal Gas Law that contains experimentally measurable variables and physics constants only, and as such, it may be a very useful and practical equation for the description of dilute gases and liquids. The modified van der Waals equation of state describes pV as the sum of repulsive and attractive intermolecular interaction energies that are represented by an exponential repulsion function between the electron clouds of the molecules and a London dispersion component, respectively. The newly derived equation of state is tested against experimental data for several gas and liquid examples, and the agreement is satisfactory. The description of the equation of state as a one-parameter function also has implications on other thermodynamic functions, such as critical parameters, virial coefficients, and isothermal compressibilities. Using our modified van der Waals equation of state, we show that all of these properties are a function of the molecular polarizability volume. Correlations of experimental data confirm the derived proportionalities.

  15. Van der Waals interactions and the limits of isolated atom models at interfaces

    PubMed Central

    Kawai, Shigeki; Foster, Adam S.; Björkman, Torbjörn; Nowakowska, Sylwia; Björk, Jonas; Canova, Filippo Federici; Gade, Lutz H.; Jung, Thomas A.; Meyer, Ernst

    2016-01-01

    Van der Waals forces are among the weakest, yet most decisive interactions governing condensation and aggregation processes and the phase behaviour of atomic and molecular matter. Understanding the resulting structural motifs and patterns has become increasingly important in studies of the nanoscale regime. Here we measure the paradigmatic van der Waals interactions represented by the noble gas atom pairs Ar–Xe, Kr–Xe and Xe–Xe with a Xe-functionalized tip of an atomic force microscope at low temperature. Individual rare gas atoms were fixed at node sites of a surface-confined two-dimensional metal–organic framework. We found that the magnitude of the measured force increased with the atomic radius, yet detailed simulation by density functional theory revealed that the adsorption induced charge redistribution strengthened the van der Waals forces by a factor of up to two, thus demonstrating the limits of a purely atomic description of the interaction in these representative systems. PMID:27174162

  16. Dynamics of three coupled van der Pol oscillators with application to circadian rhythms

    NASA Astrophysics Data System (ADS)

    Rompala, Kevin; Rand, Richard; Howland, Howard

    2007-08-01

    In this work we study a system of three van der Pol oscillators. Two of the oscillators are identical, and are not directly coupled to each other, but rather are coupled via the third oscillator. We investigate the existence of the in-phase mode in which the two identical oscillators have the same behavior. To this end we use the two variable expansion perturbation method (also known as multiple scales) to obtain a slow flow, which we then analyze using the computer algebra system MACSYMA and the numerical bifurcation software AUTO. Our motivation for studying this system comes from the presence of circadian rhythms in the chemistry of the eyes. We model the circadian oscillator in each eye as a van der Pol oscillator. Although there is no direct connection between the two eyes, they are both connected to the brain, especially to the pineal gland, which is here represented by a third van der Pol oscillator.

  17. Probing low-energy hyperbolic polaritons in van der Waals crystals with an electron microscope.

    PubMed

    Govyadinov, Alexander A; Konečná, Andrea; Chuvilin, Andrey; Vélez, Saül; Dolado, Irene; Nikitin, Alexey Y; Lopatin, Sergei; Casanova, Fèlix; Hueso, Luis E; Aizpurua, Javier; Hillenbrand, Rainer

    2017-07-21

    Van der Waals materials exhibit intriguing structural, electronic, and photonic properties. Electron energy loss spectroscopy within scanning transmission electron microscopy allows for nanoscale mapping of such properties. However, its detection is typically limited to energy losses in the eV range-too large for probing low-energy excitations such as phonons or mid-infrared plasmons. Here, we adapt a conventional instrument to probe energy loss down to 100 meV, and map phononic states in hexagonal boron nitride, a representative van der Waals material. The boron nitride spectra depend on the flake thickness and on the distance of the electron beam to the flake edges. To explain these observations, we developed a classical response theory that describes the interaction of fast electrons with (anisotropic) van der Waals slabs, revealing that the electron energy loss is dominated by excitation of hyperbolic phonon polaritons, and not of bulk phonons as often reported. Thus, our work is of fundamental importance for interpreting future low-energy loss spectra of van der Waals materials.Here the authors adapt a STEM-EELS system to probe energy loss down to 100 meV, and apply it to map phononic states in hexagonal boron nitride, revealing that the electron loss is dominated by hyperbolic phonon polaritons.

  18. van der Waals interactions between nanostructures: Some analytic results from series expansions

    NASA Astrophysics Data System (ADS)

    Stedman, T.; Drosdoff, D.; Woods, L. M.

    2014-01-01

    The van der Waals force between objects of nontrivial geometries is considered. A technique based on a perturbation series approach is formulated in the dilute limit. We show that the dielectric response and object size can be decoupled and dominant contributions in terms of object separations can be obtained. This is a powerful method, which enables straightforward calculations of the interaction for different geometries. Our results for planar structures, such as thin sheets, infinitely long ribbons, and ribbons with finite dimensions, may be applicable for nanostructured devices where the van der Waals interaction plays an important role.

  19. Photovoltaic Effect in an Electrically Tunable van der Waals Heterojunction

    PubMed Central

    2014-01-01

    Semiconductor heterostructures form the cornerstone of many electronic and optoelectronic devices and are traditionally fabricated using epitaxial growth techniques. More recently, heterostructures have also been obtained by vertical stacking of two-dimensional crystals, such as graphene and related two-dimensional materials. These layered designer materials are held together by van der Waals forces and contain atomically sharp interfaces. Here, we report on a type-II van der Waals heterojunction made of molybdenum disulfide and tungsten diselenide monolayers. The junction is electrically tunable, and under appropriate gate bias an atomically thin diode is realized. Upon optical illumination, charge transfer occurs across the planar interface and the device exhibits a photovoltaic effect. Advances in large-scale production of two-dimensional crystals could thus lead to a new photovoltaic solar technology. PMID:25057817

  20. The nonlinear effect of resistive inhomogeneities on van der Pauw measurements

    NASA Astrophysics Data System (ADS)

    Koon, Daniel W.

    2005-03-01

    The resistive weighting function [D. W. Koon and C. J. Knickerbocker, Rev. Sci. Instrum. 63, 207 (1992)] quantifies the effect of small local inhomogeneities on van der Pauw resistivity measurements, but assumes such effects to be linear. This talk will describe deviations from linearity for a square van der Pauw geometry, modeled using a 5 x 5 grid network of discrete resistors and introducing both positive and negative perturbations to local resistors, covering nearly two orders of magnitude in -δρ/ρ or -δσ/σ. While there is a relatively modest quadratic nonlinearity for inhomogeneities of decreasing conductivity, the nonlinear term for inhomogeneities of decreasing resistivity is approximately cubic and can exceed the linear term.

  1. Li intercalation in graphite: A van der Waals density-functional study

    NASA Astrophysics Data System (ADS)

    Hazrati, E.; de Wijs, G. A.; Brocks, G.

    2014-10-01

    Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van der Waals interactions is often lacking. Using van der Waals density functionals we study the structures, phonons and energetics of the archetype layered intercalation compound Li-graphite. Intercalation of Li in graphite leads to stable systems with calculated intercalation energies of -0.2 to -0.3 eV/Li atom, (referred to bulk graphite and Li metal). The fully loaded stage 1 and stage 2 compounds LiC6 and Li1 /2C6 are stable, corresponding to two-dimensional √{3 }×√{3 } lattices of Li atoms intercalated between two graphene planes. Stage N >2 structures are unstable compared to dilute stage 2 compounds with the same concentration. At elevated temperatures dilute stage 2 compounds easily become disordered, but the structure of Li3 /16C6 is relatively stable, corresponding to a √{7 }×√{7 } in-plane packing of Li atoms. First-principles calculations, along with a Bethe-Peierls model of finite temperature effects, allow for a microscopic description of the observed voltage profiles.

  2. van der Waals torque and force between dielectrically anisotropic layered media.

    PubMed

    Lu, Bing-Sui; Podgornik, Rudolf

    2016-07-28

    We analyse van der Waals interactions between a pair of dielectrically anisotropic plane-layered media interacting across a dielectrically isotropic solvent medium. We develop a general formalism based on transfer matrices to investigate the van der Waals torque and force in the limit of weak birefringence and dielectric matching between the ordinary axes of the anisotropic layers and the solvent. We apply this formalism to study the following systems: (i) a pair of single anisotropic layers, (ii) a single anisotropic layer interacting with a multilayered slab consisting of alternating anisotropic and isotropic layers, and (iii) a pair of multilayered slabs each consisting of alternating anisotropic and isotropic layers, looking at the cases where the optic axes lie parallel and/or perpendicular to the plane of the layers. For the first case, the optic axes of the oppositely facing anisotropic layers of the two interacting slabs generally possess an angular mismatch, and within each multilayered slab the optic axes may either be the same or undergo constant angular increments across the anisotropic layers. In particular, we examine how the behaviors of the van der Waals torque and force can be "tuned" by adjusting the layer thicknesses, the relative angular increment within each slab, and the angular mismatch between the slabs.

  3. Understanding the nanoscale local buckling behavior of vertically aligned MWCNT arrays with van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Li, Yupeng; Kim, Hyung-Ick; Wei, Bingqing; Kang, Junmo; Choi, Jae-Boong; Nam, Jae-Do; Suhr, Jonghwan

    2015-08-01

    The local buckling behavior of vertically aligned carbon nanotubes (VACNTs) has been investigated and interpreted in the view of a collective nanotube response by taking van der Waals interactions into account. To the best of our knowledge, this is the first report on the case of collective VACNT behavior regarding van der Waals force among nanotubes as a lateral support effect during the buckling process. The local buckling propagation and development of VACNTs were experimentally observed and theoretically analyzed by employing finite element modeling with lateral support from van der Waals interactions among nanotubes. Both experimental and theoretical analyses show that VACNTs buckled in the bottom region with many short waves and almost identical wavelengths, indicating a high mode buckling. Furthermore, the propagation and development mechanism of buckling waves follow the wave damping effect.The local buckling behavior of vertically aligned carbon nanotubes (VACNTs) has been investigated and interpreted in the view of a collective nanotube response by taking van der Waals interactions into account. To the best of our knowledge, this is the first report on the case of collective VACNT behavior regarding van der Waals force among nanotubes as a lateral support effect during the buckling process. The local buckling propagation and development of VACNTs were experimentally observed and theoretically analyzed by employing finite element modeling with lateral support from van der Waals interactions among nanotubes. Both experimental and theoretical analyses show that VACNTs buckled in the bottom region with many short waves and almost identical wavelengths, indicating a high mode buckling. Furthermore, the propagation and development mechanism of buckling waves follow the wave damping effect. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr03581c

  4. A review on data and predictions of water dielectric spectra for calculations of van der Waals surface forces.

    PubMed

    Wang, Jianlong; Nguyen, Anh V

    2017-12-01

    Van der Waals forces are one of the important components of intermolecular, colloidal and surface forces governing many phenomena and processes. The latest examples include the colloidal interactions between hydrophobic colloids and interfaces in ambient (non-degassed) water in which dissolved gases and nanobubbles are shown to affect the van der Waals attractions significantly. The advanced computation of van der Waals forces in aqueous systems by the Lifshitz theory requires reliable data for water dielectric spectra. In this paper we review the available predictions of water dielectric spectra for calculating colloidal and surface van der Waals forces. Specifically, the available experimental data for the real and imaginary parts of the complex dielectric function of liquid water in the microwave, IR and UV regions and various corresponding predictions of the water spectra are critically reviewed. The data in the UV region are critical, but the available predictions are still based on the outdated data obtained in 1974 (for frequency only up to 25.5eV). We also reviewed and analysed the experimental data obtained for the UV region in 2000 (for frequency up to 50eV) and 2015 (for frequency up to 100eV). The 1974 and 2000 data require extrapolations to higher frequencies needed for calculating the van der Waals forces but remain inaccurate. Our analysis shows that the latest data of 2015 do not require the extrapolation and can be used to reliably calculate van der Waals forces. The most recent water dielectric spectra gives the (non-retarded) Hamaker constant, A=5.20×10 -20 J, for foam films of liquid water. This review provides the most updated and reliable water dielectric spectra to compute van der Waals forces in aqueous systems. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Accurate van der Waals coefficients from density functional theory

    PubMed Central

    Tao, Jianmin; Perdew, John P.; Ruzsinszky, Adrienn

    2012-01-01

    The van der Waals interaction is a weak, long-range correlation, arising from quantum electronic charge fluctuations. This interaction affects many properties of materials. A simple and yet accurate estimate of this effect will facilitate computer simulation of complex molecular materials and drug design. Here we develop a fast approach for accurate evaluation of dynamic multipole polarizabilities and van der Waals (vdW) coefficients of all orders from the electron density and static multipole polarizabilities of each atom or other spherical object, without empirical fitting. Our dynamic polarizabilities (dipole, quadrupole, octupole, etc.) are exact in the zero- and high-frequency limits, and exact at all frequencies for a metallic sphere of uniform density. Our theory predicts dynamic multipole polarizabilities in excellent agreement with more expensive many-body methods, and yields therefrom vdW coefficients C6, C8, C10 for atom pairs with a mean absolute relative error of only 3%. PMID:22205765

  6. Franckeite as a naturally occurring van der Waals heterostructure

    PubMed Central

    Molina-Mendoza, Aday J.; Giovanelli, Emerson; Paz, Wendel S.; Niño, Miguel Angel; Island, Joshua O.; Evangeli, Charalambos; Aballe, Lucía; Foerster, Michael; van der Zant, Herre S. J.; Rubio-Bollinger, Gabino; Agraït, Nicolás; Palacios, J. J.; Pérez, Emilio M.; Castellanos-Gomez, Andres

    2017-01-01

    The fabrication of van der Waals heterostructures, artificial materials assembled by individual stacking of 2D layers, is among the most promising directions in 2D materials research. Until now, the most widespread approach to stack 2D layers relies on deterministic placement methods, which are cumbersome and tend to suffer from poor control over the lattice orientations and the presence of unwanted interlayer adsorbates. Here, we present a different approach to fabricate ultrathin heterostructures by exfoliation of bulk franckeite which is a naturally occurring and air stable van der Waals heterostructure (composed of alternating SnS2-like and PbS-like layers stacked on top of each other). Presenting both an attractive narrow bandgap (<0.7 eV) and p-type doping, we find that the material can be exfoliated both mechanically and chemically down to few-layer thicknesses. We present extensive theoretical and experimental characterizations of the material's electronic properties and crystal structure, and explore applications for near-infrared photodetectors. PMID:28194037

  7. Spectral asymmetry of atoms in the van der Waals potential of an optical nanofiber

    NASA Astrophysics Data System (ADS)

    Patterson, B. D.; Solano, P.; Julienne, P. S.; Orozco, L. A.; Rolston, S. L.

    2018-03-01

    We measure the modification of the transmission spectra of cold 87Rb atoms in the proximity of an optical nanofiber (ONF). Van der Waals interactions between the atoms an the ONF surface decrease the resonance frequency of atoms closer to the surface. An asymmetric spectra of the atoms holds information of their spatial distribution around the ONF. We use a far-detuned laser beam coupled to the ONF to thermally excite atoms at the ONF surface. We study the change of transmission spectrum of these atoms as a function of heating laser power. A semiclassical phenomenological model for the thermal excitation of atoms in the atom-surface van der Waals bound states is in good agreement with the measurements. This result suggests that van der Waals potentials could be used to trap and probe atoms at few nanometers from a dielectric surface, a key tool for hybrid photonic-atomic quantum systems.

  8. The effects of van der Waals attractions on cloud droplet growth by coalescence

    NASA Technical Reports Server (NTRS)

    Rogers, Jan R.; Davis, Robert H.

    1990-01-01

    The inclusion of van der Waals attractions in the interaction between cloud droplets has been recently shown to significantly increase the collision efficiencies of the smaller droplets. In the current work, these larger values for the collision efficiencies are used in a population dynamics model of the droplet size distribution evolution with time, in hopes of at least partially resolving the long-standing paradox in cloud microphysics that predicted rates of the onset of precipitation are generally much lower than those which are observed. Evolutions of several initial cloud droplet spectra have been tracked in time. Size evolutions are compared as predicted from the use of collision efficiencies computed using two different models to allow for droplet-droplet contact: one which considers slip flow effects only, and one which considers the combined effects of van der Waals forces and slip flow. The rate at which the droplet mass density function shifts to larger droplet sizes is increased by typically 20-25 percent, when collision efficiencies which include van der Waals forces are used.

  9. Consistent van der Waals radii for the whole main group.

    PubMed

    Mantina, Manjeera; Chamberlin, Adam C; Valero, Rosendo; Cramer, Christopher J; Truhlar, Donald G

    2009-05-14

    Atomic radii are not precisely defined but are nevertheless widely used parameters in modeling and understanding molecular structure and interactions. The van der Waals radii determined by Bondi from molecular crystals and data for gases are the most widely used values, but Bondi recommended radius values for only 28 of the 44 main-group elements in the periodic table. In the present Article, we present atomic radii for the other 16; these new radii were determined in a way designed to be compatible with Bondi's scale. The method chosen is a set of two-parameter correlations of Bondi's radii with repulsive-wall distances calculated by relativistic coupled-cluster electronic structure calculations. The newly determined radii (in A) are Be, 1.53; B, 1.92; Al, 1.84; Ca, 2.31; Ge, 2.11; Rb, 3.03; Sr, 2.49; Sb, 2.06; Cs, 3.43; Ba, 2.68; Bi, 2.07; Po, 1.97; At, 2.02; Rn, 2.20; Fr, 3.48; and Ra, 2.83.

  10. Uncovering Droop Control Laws Embedded Within the Nonlinear Dynamics of Van der Pol Oscillators

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sinha, Mohit; Dorfler, Florian; Johnson, Brian B.

    This paper examines the dynamics of power-electronic inverters in islanded microgrids that are controlled to emulate the dynamics of Van der Pol oscillators. The general strategy of controlling inverters to emulate the behavior of nonlinear oscillators presents a compelling time-domain alternative to ubiquitous droop control methods which presume the existence of a quasistationary sinusoidal steady state and operate on phasor quantities. We present two main results in this paper. First, by leveraging the method of periodic averaging, we demonstrate that droop laws are intrinsically embedded within a slower time scale in the nonlinear dynamics of Van der Pol oscillators. Second,more » we establish the global convergence of amplitude and phase dynamics in a resistive network interconnecting inverters controlled as Van der Pol oscillators. Furthermore, under a set of nonrestrictive decoupling approximations, we derive sufficient conditions for local exponential stability of desirable equilibria of the linearized amplitude and phase dynamics.« less

  11. Graphene Substrate for van der Waals Epitaxy of Layer-Structured Bismuth Antimony Telluride Thermoelectric Film.

    PubMed

    Kim, Eun Sung; Hwang, Jae-Yeol; Lee, Kyu Hyoung; Ohta, Hiromichi; Lee, Young Hee; Kim, Sung Wng

    2017-02-01

    Graphene as a substrate for the van der Waals epitaxy of 2D layered materials is utilized for the epitaxial growth of a layer-structured thermoelectric film. Van der Waals epitaxial Bi 0.5 Sb 1.5 Te 3 film on graphene synthesized via a simple and scalable fabrication method exhibits good crystallinity and high thermoelectric transport properties comparable to single crystals. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Aqueous gating of van der Waals materials on bilayer nanopaper.

    PubMed

    Bao, Wenzhong; Fang, Zhiqiang; Wan, Jiayu; Dai, Jiaqi; Zhu, Hongli; Han, Xiaogang; Yang, Xiaofeng; Preston, Colin; Hu, Liangbing

    2014-10-28

    In this work, we report transistors made of van der Waals materials on a mesoporous paper with a smooth nanoscale surface. The aqueous transistor has a novel planar structure with source, drain, and gate electrodes on the same surface of the paper, while the mesoporous paper is used as an electrolyte reservoir. These transistors are enabled by an all-cellulose paper with nanofibrillated cellulose (NFC) on the top surface that leads to an excellent surface smoothness, while the rest of the microsized cellulose fibers can absorb electrolyte effectively. Based on two-dimensional van der Waals materials, including MoS2 and graphene, we demonstrate high-performance transistors with a large on-off ratio and low subthreshold swing. Such planar transistors with absorbed electrolyte gating can be used as sensors integrated with other components to form paper microfluidic systems. This study is significant for future paper-based electronics and biosensors.

  13. Cosmology with an interacting van der Waals fluid

    NASA Astrophysics Data System (ADS)

    Elizalde, E.; Khurshudyan, M.

    A model for the late-time accelerated expansion of the Universe is considered where a van der Waals fluid interacting with matter plays the role of dark energy. The transition towards this phase in the cosmic evolution history is discussed in detail and, moreover, a complete classification of the future finite-time singularities is obtained for six different possible forms of the nongravitational interaction between dark energy (the van der Waals fluid) and dark matter. This study shows, in particular, that a Universe with a noninteracting three-parameter van der Waals fluid can evolve into a Universe characterized by a type IV (generalized sudden) singularity. On the other hand, for certain values of the parameters, exit from the accelerated expanding phase is possible in the near future, what means that the expansion of the Universe in the future could become decelerated - to our knowledge, this interesting situation is not commonplace in the literature. On the other hand, our study shows that space can be divided into different regions. For some of them, in particular, the nongravitational interactions Q = 3Hbρde, Q = 3Hbρdm and Q = 3Hb(ρde + ρde) may completely suppress future finite-time singularity formation, for sufficiently high values of b. On the other hand, for some other regions of the parameter space, the mentioned interactions would not affect the singularity type, namely the type IV singularity generated in the case of the noninteracting model would be preserved. A similar conclusion has been archived for the cases of Q = 3bHρdeρdm/(ρde + ρdm), Q = 3bHρdm2/(ρ de + ρdm) and Q = 3bHρde2/(ρ de + ρdm) nongravitational interactions, with only one difference: the Q = 3bHρdm2/(ρ de + ρdm) interaction will change the type IV singularity of the noninteracting model into a type II (the sudden) singularity.

  14. Holographic Van der Waals phase transition of the higher-dimensional electrically charged hairy black hole

    NASA Astrophysics Data System (ADS)

    Li, Hui-Ling; Feng, Zhong-Wen; Zu, Xiao-Tao

    2018-01-01

    With motivation by holography, employing black hole entropy, two-point connection function and entanglement entropy, we show that, for the higher-dimensional Anti-de Sitter charged hairy black hole in the fixed charged ensemble, a Van der Waals-like phase transition can be observed. Furthermore, based on the Maxwell equal-area construction, we check numerically the equal-area law for a first order phase transition in order to further characterize the Van der Waals-like phase transition.

  15. Bell's palsy before Bell: Cornelis Stalpart van der Wiel's observation of Bell's palsy in 1683.

    PubMed

    van de Graaf, Robert C; Nicolai, Jean-Philippe A

    2005-11-01

    Bell's palsy is named after Sir Charles Bell (1774-1842), who has long been considered to be the first to describe idiopathic facial paralysis in the early 19th century. However, it was discovered that Nicolaus Anton Friedreich (1761-1836) and James Douglas (1675-1742) preceded him in the 18th century. Recently, an even earlier account of Bell's palsy was found, as observed by Cornelis Stalpart van der Wiel (1620-1702) from The Hague, The Netherlands in 1683. Because our current knowledge of the history of Bell's palsy before Bell is limited to a few documents, it is interesting to discuss Stalpart van der Wiel's description and determine its additional value for the history of Bell's palsy. It is concluded that Cornelis Stalpart van der Wiel was the first to record Bell's palsy in 1683. His manuscript provides clues for future historical research.

  16. Effect of van der Waals interactions on the structural and binding properties of GaSe

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sarkisov, Sergey Y., E-mail: sarkisov@mail.tsu.ru; Kosobutsky, Alexey V., E-mail: kosobutsky@kemsu.ru; Kemerovo State University, Krasnaya 6, 650043 Kemerovo

    The influence of van der Waals interactions on the lattice parameters, band structure, elastic moduli and binding energy of layered GaSe compound has been studied using projector-augmented wave method within density functional theory. We employed the conventional local/semilocal exchange-correlation functionals and recently developed van der Waals functionals which are able to describe dispersion forces. It is found that application of van der Waals density functionals allows to substantially increase the accuracy of calculations of the lattice constants a and c and interlayer distance in GaSe at ambient conditions and under hydrostatic pressure. The pressure dependences of the a-parameter, Ga–Ga, Ga–Semore » bond lengths and Ga–Ga–Se bond angle are characterized by a relatively low curvature, while c(p) has a distinct downward bowing due to nonlinear shrinking of the interlayer spacing. From the calculated binding energy curves we deduce the interlayer binding energy of GaSe, which is found to be in the range 0.172–0.197 eV/layer (14.2–16.2 meV/Å{sup 2}). - Highlights: • Effects of van der Waals interactions are analyzed using advanced density functionals. • Calculations with vdW-corrected functionals closely agree with experiment. • Interlayer binding energy of GaSe is estimated to be 14.2–16.2 meV/Å{sup 2}.« less

  17. van der Pauw's Theorem on Sheet Resistance

    ERIC Educational Resources Information Center

    Bolt, Michael

    2017-01-01

    The sheet resistance of a conducting material of uniform thickness is analogous to the resistivity of a solid material and provides a measure of electrical resistance. In 1958, L. J. van der Pauw found an effective method for computing sheet resistance that requires taking two electrical measurements from four points on the edge of a simply…

  18. Van Driest transformation and compressible wall-bounded flows

    NASA Technical Reports Server (NTRS)

    Huang, P. G.; Coleman, G. N.

    1994-01-01

    The transformation validity question utilizing resulting data from direct numerical simulations (DNS) of supersonic, isothermal cold wall channel flow was investigated. The DNS results stood for a wide scope of parameter and were suitable for the purpose of examining the generality of Van Driest transformation. The Van Driest law of the wall can be obtained from the inner-layer similarity arguments. It was demonstrated that the Van Driest transformation cannot be incorporated to collapse the sublayer and log-layer velocity profiles simultaneously. Velocity and temperature predictions according to the preceding composite mixing-length model were presented. Despite satisfactory congruity with the DNS data, the model must be perceived as an engineering guide and not as a rigorous analysis.

  19. Evaluation of van der Waals density functionals for layered materials

    NASA Astrophysics Data System (ADS)

    Tawfik, Sherif Abdulkader; Gould, Tim; Stampfl, Catherine; Ford, Michael J.

    2018-03-01

    In 2012, Björkman et al. posed the question "Are we van der Waals ready?" [T. Björkman et al., J. Phys.: Condens. Matter 24, 424218 (2012), 10.1088/0953-8984/24/42/424218] about the ability of ab initio modeling to reproduce van der Waals (vdW) dispersion forces in layered materials. The answer at that time was no, however. Here we report on a new generation of vdW dispersion models and show that one, i.e., the fractionally ionic atom theory with many-body dispersions, offers close to quantitative predictions for layered structures. Furthermore, it does so from a qualitatively correct picture of dispersion forces. Other methods, such as D3 and optB88vdW, also work well, albeit with some exceptions. We thus argue that we are nearly vdW ready and that some modern dispersion methods are accurate enough to be used for nanomaterial prediction, albeit with some caution required.

  20. Temperature-Dependent and Gate-Tunable Rectification in a Black Phosphorus/WS2 van der Waals Heterojunction Diode.

    PubMed

    Dastgeer, Ghulam; Khan, Muhammad Farooq; Nazir, Ghazanfar; Afzal, Amir Muhammad; Aftab, Sikandar; Naqvi, Bilal Abbas; Cha, Janghwan; Min, Kyung-Ah; Jamil, Yasir; Jung, Jongwan; Hong, Suklyun; Eom, Jonghwa

    2018-04-18

    Heterostructures comprising two-dimensional (2D) semiconductors fabricated by individual stacking exhibit interesting characteristics owing to their 2D nature and atomically sharp interface. As an emerging 2D material, black phosphorus (BP) nanosheets have drawn much attention because of their small band gap semiconductor characteristics along with high mobility. Stacking structures composed of p-type BP and n-type transition metal dichalcogenides can produce an atomically sharp interface with van der Waals interaction which leads to p-n diode functionality. In this study, for the first time, we fabricated a heterojunction p-n diode composed of BP and WS 2 . The rectification effects are examined for monolayer, bilayer, trilayer, and multilayer WS 2 flakes in our BP/WS 2 van der Waals heterojunction diodes and also verified by density function theory calculations. We report superior functionalities as compared to other van der Waals heterojunction, such as efficient gate-dependent static rectification of 2.6 × 10 4 , temperature dependence, thickness dependence of rectification, and ideality factor of the device. The temperature dependence of Zener breakdown voltage and avalanche breakdown voltage were analyzed in the same device. Additionally, superior optoelectronic characteristics such as photoresponsivity of 500 mA/W and external quantum efficiency of 103% are achieved in the BP/WS 2 van der Waals p-n diode, which is unprecedented for BP/transition metal dichalcogenides heterostructures. The BP/WS 2 van der Waals p-n diodes have a profound potential to fabricate rectifiers, solar cells, and photovoltaic diodes in 2D semiconductor electronics and optoelectronics.

  1. Influence of van der Waals forces on increasing the strength and toughness in dynamic fracture of nanofibre networks: a peridynamic approach

    NASA Astrophysics Data System (ADS)

    Bobaru, F.

    2007-07-01

    The peridynamic method is used here to analyse the effect of van der Waals forces on the mechanical behaviour and strength and toughness properties of three-dimensional nanofibre networks under imposed stretch deformation. The peridynamic formulation allows for a natural inclusion of long-range forces (such as van der Waals forces) by considering all interactions as 'long-range'. We use van der Waals interactions only between different fibres and do not need to model individual atoms. Fracture is introduced at the microstructural (peridynamic bond) level for the microelastic type bonds, while van der Waals bonds can reform at any time. We conduct statistical studies to determine a certain volume element for which the network of randomly oriented fibres becomes quasi-isotropic and insensitive to statistical variations. This qualitative study shows that the presence of van der Waals interactions and of heterogeneities (sacrificial bonds) in the strength of the bonds at the crosslinks between fibres can help in increasing the strength and toughness of the nanofibre network. Two main mechanisms appear to control the deformation of nanofibre networks: fibre reorientation (caused by deformation and breakage) and fibre accretion (due to van der Waals interaction). Similarities to the observed toughness of polymer adhesive in the abalone shell composition are explained. The author would like to dedicate this work to the 60th anniversary of Professor Subrata Mukherjee.

  2. van der Waals epitaxial ZnTe thin film on single-crystalline graphene

    NASA Astrophysics Data System (ADS)

    Sun, Xin; Chen, Zhizhong; Wang, Yiping; Lu, Zonghuan; Shi, Jian; Washington, Morris; Lu, Toh-Ming

    2018-01-01

    Graphene template has long been promoted as a promising host to support van der Waals flexible electronics. However, van der Waals epitaxial growth of conventional semiconductors in planar thin film form on transferred graphene sheets is challenging because the nucleation rate of film species on graphene is significantly low due to the passive surface of graphene. In this work, we demonstrate the epitaxy of zinc-blende ZnTe thin film on single-crystalline graphene supported by an amorphous glass substrate. Given the amorphous nature and no obvious remote epitaxy effect of the glass substrate, this study clearly proves the van der Waals epitaxy of a 3D semiconductor thin film on graphene. X-ray pole figure analysis reveals the existence of two ZnTe epitaxial orientational domains on graphene, a strong X-ray intensity observed from the ZnTe [ 1 ¯ 1 ¯ 2] ǁ graphene [10] orientation domain, and a weaker intensity from the ZnTe [ 1 ¯ 1 ¯ 2] ǁ graphene [11] orientation domain. Furthermore, this study systematically investigates the optoelectronic properties of this epitaxial ZnTe film on graphene using temperature-dependent Raman spectroscopy, steady-state and time-resolved photoluminescence spectroscopy, and fabrication and characterization of a ZnTe-graphene photodetector. The research suggests an effective approach towards graphene-templated flexible electronics.

  3. Defect mediated van der Waals epitaxy of hexagonal boron nitride on graphene

    NASA Astrophysics Data System (ADS)

    Heilmann, M.; Bashouti, M.; Riechert, H.; Lopes, J. M. J.

    2018-04-01

    Van der Waals heterostructures comprising of hexagonal boron nitride and graphene are promising building blocks for novel two-dimensional devices such as atomically thin transistors or capacitors. However, demonstrators of those devices have been so far mostly fabricated by mechanical assembly, a non-scalable and time-consuming method, where transfer processes can contaminate the surfaces. Here, we investigate a direct growth process for the fabrication of insulating hexagonal boron nitride on high quality epitaxial graphene using plasma assisted molecular beam epitaxy. Samples were grown at varying temperatures and times and studied using atomic force microscopy, revealing a growth process limited by desorption at high temperatures. Nucleation was mostly commencing from morphological defects in epitaxial graphene, such as step edges or wrinkles. Raman spectroscopy combined with x-ray photoelectron measurements confirm the formation of hexagonal boron nitride and prove the resilience of graphene against the nitrogen plasma used during the growth process. The electrical properties and defects in the heterostructures were studied with high lateral resolution by tunneling current and Kelvin probe force measurements. This correlated approach revealed a nucleation apart from morphological defects in epitaxial graphene, which is mediated by point defects. The presented results help understanding the nucleation and growth behavior during van der Waals epitaxy of 2D materials, and point out a route for a scalable production of van der Waals heterostructures.

  4. Consistent van der Waals Radii for the Whole Main Group

    PubMed Central

    Mantina, Manjeera; Chamberlin, Adam C.; Valero, Rosendo; Cramer, Christopher J.; Truhlar, Donald G.

    2013-01-01

    Atomic radii are not precisely defined but are nevertheless widely used parameters in modeling and understanding molecular structure and interactions. The van der Waals radii determined by Bondi from molecular crystals and noble gas crystals are the most widely used values, but Bondi recommended radius values for only 28 of the 44 main-group elements in the periodic table. In the present article we present atomic radii for the other 16; these new radii were determined in a way designed to be compatible with Bondi’s scale. The method chosen is a set of two-parameter correlations of Bondi’s radii with repulsive-wall distances calculated by relativistic coupled-cluster electronic structure calculations. The newly determined radii (in Å) are Be, 1.53; B, 1.92; Al, 1.84; Ca, 2.31; Ge, 2.11; Rb, 3.03; Sr, 2.50; Sb, 2.06; Cs, 3.43; Ba, 2.68; Bi, 2.07; Po, 1.97; At, 2.02; Rn, 2.20; Fr, 3.48; and Ra, 2.83. PMID:19382751

  5. Interlayer excitons in a bulk van der Waals semiconductor.

    PubMed

    Arora, Ashish; Drüppel, Matthias; Schmidt, Robert; Deilmann, Thorsten; Schneider, Robert; Molas, Maciej R; Marauhn, Philipp; Michaelis de Vasconcellos, Steffen; Potemski, Marek; Rohlfing, Michael; Bratschitsch, Rudolf

    2017-09-21

    Bound electron-hole pairs called excitons govern the electronic and optical response of many organic and inorganic semiconductors. Excitons with spatially displaced wave functions of electrons and holes (interlayer excitons) are important for Bose-Einstein condensation, superfluidity, dissipationless current flow, and the light-induced exciton spin Hall effect. Here we report on the discovery of interlayer excitons in a bulk van der Waals semiconductor. They form due to strong localization and spin-valley coupling of charge carriers. By combining high-field magneto-reflectance experiments and ab initio calculations for 2H-MoTe 2 , we explain their salient features: the positive sign of the g-factor and the large diamagnetic shift. Our investigations solve the long-standing puzzle of positive g-factors in transition metal dichalcogenides, and pave the way for studying collective phenomena in these materials at elevated temperatures.Excitons, quasi-particles of bound electron-hole pairs, are at the core of the optoelectronic properties of layered transition metal dichalcogenides. Here, the authors unveil the presence of interlayer excitons in bulk van der Waals semiconductors, arising from strong localization and spin-valley coupling of charge carriers.

  6. Control of excitons in multi-layer van der Waals heterostructures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Calman, E. V., E-mail: ecalman@gmail.com; Dorow, C. J.; Fogler, M. M.

    2016-03-07

    We report an experimental study of excitons in a double quantum well van der Waals heterostructure made of atomically thin layers of MoS{sub 2} and hexagonal boron nitride. The emission of neutral and charged excitons is controlled by gate voltage, temperature, and both the helicity and the power of optical excitation.

  7. Crater Wall in Van de Graaff

    NASA Image and Video Library

    2010-02-11

    This image taken NASA Lunar Reconnaissance Orbiter shows the wall of crater Van de Graaff C, where brighter material is exposed by more active processes associated with steeper slopes, recent small craters, and even individual rolling boulders.

  8. Van der Waals Epitaxy of Functional Oxide Heterostructures

    NASA Astrophysics Data System (ADS)

    Chu, Ying-Hao

    In the diligent pursuit of low-power consumption, multifunctional, and environmentally friendly electronics, more sophisticated requirements on functional materials are on demand. Recently, the discovery of 2D layered materials has created a revolution to this field. Pioneered by graphene, these new 2D materials exhibit abundant unusual physical phenomena that is undiscovered in bulk forms. These materials are characterized with their layer form and almost pure 2D electronic behavior. The confinement of charge and heat transport at such ultrathin planes offers possibilities to overcome the bottleneck of present device development in thickness limitation, and thus push the technologies into next generation. Van der Waals epitaxy, an epitaxial growth method to combine 2D and 3D materials, is one of current reliable manufacturing processes to fabricate 2D materials by growing these 2D materials epitaxially on 3D materials. Then, transferring the 2D materials to the substrates for practical applications. In the mean time, van der Waals epitaxy has also been used to create free-standing 3D materials by growing 3D materials on 2D materials and then removing them from 2D materials since the interfacial boding between 2D and 3D materials should be weak van der Waals bonds. In this study, we intend to take the same concept, but to integrate a family of functional materials in order to open new avenue to flexible electronics. Due to the interplay of lattice, charge, orbital, and spin degrees of freedom, correlated electrons in oxides generate a rich spectrum of competing phases and physical properties. Recently, lots of studies have suggested that oxide heterostructures provide a powerful route to create and manipulate the degrees of freedom and offer new possibilities for next generation devices, thus create a new playground for researchers to investigate novel physics and the emergence of fascinating states of condensed matter. In this talk, we use a 2D layered material as

  9. Strong van der Waals attractive forces in nanotechnology

    NASA Astrophysics Data System (ADS)

    Reimers, Jeffrey

    The Dobson classification scheme for failure of London-like expressions for describing dispersion is reviewed. New ways to measure using STM data and calculate by first principles free energies of organic self-assembly processes from solution will be discussed, considering tetraalkylporphyrins on graphite. How strong van der Waals forces can compete against covalent bonding to produce new molecular isomers and reaction pathways will also be demonstrated, focusing on golds-sulfur bonds for sensors and stabilizing nanoparticles.

  10. Communication: Determining the structure of the N{sub 2}Ar van der Waals complex with laser-based channel-selected Coulomb explosion

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wu, Chengyin, E-mail: cywu@pku.edu.cn; Liu, Yunquan; Gong, Qihuang

    2014-04-14

    We experimentally reconstructed the structure of the N{sub 2}Ar van der Waals complex with the technique of laser-based channel-selected Coulomb explosion imaging. The internuclear distance between the N{sub 2} center of mass and the Ar atom, i.e., the length of the van der Waals bond, was determined to be 3.88 Å from the two-body explosion channels. The angle between the van der Waals bond and the N{sub 2} principal axis was determined to be 90° from the three-body explosion channels. The reconstructed structure was contrasted with our high level ab initio calculations. The agreement demonstrated the potential application of laser-basedmore » Coulomb explosion in imaging transient molecular structure, particularly for floppy van der Waals complexes, whose structures remain difficult to be determined by conventional spectroscopic methods.« less

  11. Quantum Monte Carlo Simulation of condensed van der Waals Systems

    NASA Astrophysics Data System (ADS)

    Benali, Anouar; Shulenburger, Luke; Romero, Nichols A.; Kim, Jeongnim; Anatole von Lilienfeld, O.

    2012-02-01

    Van der Waals forces are as ubiquitous as infamous. While post-Hartree-Fock methods enable accurate estimates of these forces in molecules and clusters, they remain elusive for dealing with many-electron condensed phase systems. We present Quantum Monte Carlo [1,2] results for condensed van der Waals systems. Interatomic many-body contributions to cohesive energies and bulk modulus will be discussed. Numerical evidence is presented for crystals of rare gas atoms, and compared to experiments and methods [3]. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DoE's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000.[4pt] [1] J. Kim, K. Esler, J. McMinis and D. Ceperley, SciDAC 2010, J. of Physics: Conference series, Chattanooga, Tennessee, July 11 2011 [0pt] [2] QMCPACK simulation suite, http://qmcpack.cmscc.org (unpublished)[0pt] [3] O. A. von Lillienfeld and A. Tkatchenko, J. Chem. Phys. 132 234109 (2010)

  12. Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ganesh, P.; Kim, Jeongnim; Park, Changwon

    2014-11-03

    In highly accurate diffusion quantum Monte Carlo (QMC) studies of the adsorption and diffusion of atomic lithium in AA-stacked graphite are compared with van der Waals-including density functional theory (DFT) calculations. Predicted QMC lattice constants for pure AA graphite agree with experiment. Pure AA-stacked graphite is shown to challenge many van der Waals methods even when they are accurate for conventional AB graphite. Moreover, the highest overall DFT accuracy, considering pure AA-stacked graphite as well as lithium binding and diffusion, is obtained by the self-consistent van der Waals functional vdW-DF2, although errors in binding energies remain. Empirical approaches based onmore » point charges such as DFT-D are inaccurate unless the local charge transfer is assessed. Our results demonstrate that the lithium carbon system requires a simultaneous highly accurate description of both charge transfer and van der Waals interactions, favoring self-consistent approaches.« less

  13. Two dimensional graphene nanogenerator by coulomb dragging: Moving van der Waals heterostructure

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhong, Huikai; Li, Xiaoqiang; Wu, Zhiqian

    2015-06-15

    Harvesting energy from environment is the current focus of scientific community. Here, we demonstrate a graphene nanogenerator, which is based on moving van der Waals heterostructure formed between graphene and two dimensional (2D) graphene oxide (GO). This nanogenerator can convert mechanical energy into electricity with a voltage output of around 10 mV. Systematic experiments reveal the generated electricity originates from the coulomb interaction induced momentum transfer between 2D GO and holes in graphene. 2D boron nitride was also demonstrated to be effective in the framework of moving van der Waals heterostructure nanogenerator. This investigation of nanogenerator based on the interaction betweenmore » 2D macromolecule materials will be important to understand the origin of the flow-induced potential in nanomaterials and may have great potential in practical applications.« less

  14. van der Waals-Tonks-type equations of state for hard-hypersphere fluids in four and five dimensions

    NASA Astrophysics Data System (ADS)

    Wang, Xian-Zhi

    2004-04-01

    Recently, we developed accurate van der Waals-Tonks-type equations of state for hard-disk and hard-sphere fluids by using the known virial coefficients. In this paper, we derive the van der Waals-Tonks-type equations of state. We further apply these equations of state to hard-hypersphere fluids in four and five dimensions. In the low-density fluid regime, these equations of state are in good agreement with the simulation results and existing equations of state.

  15. Antiferromagnetism in the van der Waals layered spin-lozenge semiconductor CrTe 3

    DOE PAGES

    McGuire, Michael A.; Garlea, V. Ovidiu; KC, Santosh; ...

    2017-04-14

    We have investigated the crystallographic, magnetic, and transport properties of the van der Waals bonded, layered compound CrTe 3 on single-crystal and polycrystalline materials. Furthermore, the crystal structure contains layers made up of lozenge-shaped Cr 4 tetramers. Electrical resistivity measurements show the crystals to be semiconducting, with a temperature dependence consistent with a band gap of 0.3 eV. The magnetic susceptibility exhibits a broad maximum near 300 K characteristic of low dimensional magnetic systems. Weak anomalies are observed in the susceptibility and heat capacity near 55 K, and single-crystal neutron diffraction reveals the onset of long-range antiferromagnetic order at thismore » temperature. Strongly dispersive spin waves are observed in the ordered state. Significant magnetoelastic coupling is indicated by the anomalous temperature dependence of the lattice parameters and is evident in structural optimization in van der Waals density functional theory calculations for different magnetic configurations. The cleavability of the compound is apparent from its handling and is confirmed by first-principles calculations, which predict a cleavage energy 0.5 J / m 2 , similar to graphite. Based on our results, CrTe 3 is identified as a promising compound for studies of low dimensional magnetism in bulk crystals as well as magnetic order in monolayer materials and van der Waals heterostructures.« less

  16. Antiferromagnetism in the van der Waals layered spin-lozenge semiconductor CrTe 3

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    McGuire, Michael A.; Garlea, V. Ovidiu; KC, Santosh

    We have investigated the crystallographic, magnetic, and transport properties of the van der Waals bonded, layered compound CrTe 3 on single-crystal and polycrystalline materials. Furthermore, the crystal structure contains layers made up of lozenge-shaped Cr 4 tetramers. Electrical resistivity measurements show the crystals to be semiconducting, with a temperature dependence consistent with a band gap of 0.3 eV. The magnetic susceptibility exhibits a broad maximum near 300 K characteristic of low dimensional magnetic systems. Weak anomalies are observed in the susceptibility and heat capacity near 55 K, and single-crystal neutron diffraction reveals the onset of long-range antiferromagnetic order at thismore » temperature. Strongly dispersive spin waves are observed in the ordered state. Significant magnetoelastic coupling is indicated by the anomalous temperature dependence of the lattice parameters and is evident in structural optimization in van der Waals density functional theory calculations for different magnetic configurations. The cleavability of the compound is apparent from its handling and is confirmed by first-principles calculations, which predict a cleavage energy 0.5 J / m 2 , similar to graphite. Based on our results, CrTe 3 is identified as a promising compound for studies of low dimensional magnetism in bulk crystals as well as magnetic order in monolayer materials and van der Waals heterostructures.« less

  17. Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials.

    PubMed

    Ding, Wenjun; Zhu, Jianbao; Wang, Zhe; Gao, Yanfei; Xiao, Di; Gu, Yi; Zhang, Zhenyu; Zhu, Wenguang

    2017-04-07

    Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In 2 Se 3 and other III 2 -VI 3 van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In 2 Se 3 /graphene, exhibiting a tunable Schottky barrier, and In 2 Se 3 /WSe 2 , showing a significant band gap reduction in the combined system. These findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications.

  18. Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials

    PubMed Central

    Ding, Wenjun; Zhu, Jianbao; Wang, Zhe; Gao, Yanfei; Xiao, Di; Gu, Yi; Zhang, Zhenyu; Zhu, Wenguang

    2017-01-01

    Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In2Se3 and other III2-VI3 van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In2Se3/graphene, exhibiting a tunable Schottky barrier, and In2Se3/WSe2, showing a significant band gap reduction in the combined system. These findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications. PMID:28387225

  19. Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials

    NASA Astrophysics Data System (ADS)

    Ding, Wenjun; Zhu, Jianbao; Wang, Zhe; Gao, Yanfei; Xiao, Di; Gu, Yi; Zhang, Zhenyu; Zhu, Wenguang

    2017-04-01

    Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In2Se3 and other III2-VI3 van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In2Se3/graphene, exhibiting a tunable Schottky barrier, and In2Se3/WSe2, showing a significant band gap reduction in the combined system. These findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications.

  20. Hybrid, Gate-Tunable, van der Waals p–n Heterojunctions from Pentacene and MoS 2

    DOE PAGES

    Jariwala, Deep; Howell, Sarah L.; Chen, Kan-Sheng; ...

    2015-12-18

    The recent emergence of a wide variety of two-dimensional (2D) materials has created new opportunities for device concepts and applications. In particular, the availability of semiconducting transition metal dichalcogenides, in addition to semimetallic graphene and insulating boron nitride, has enabled the fabrication of “all 2D” van der Waals heterostructure devices. Furthermore, the concept of van der Waals heterostructures has the potential to be significantly broadened beyond layered solids. For example, molecular and polymeric organic solids, whose surface atoms possess saturated bonds, are also known to interact via van der Waals forces and thus offer an alternative for scalable integration withmore » 2D materials. Here, we demonstrate the integration of an organic small molecule p-type semiconductor, pentacene, with a 2D n-type semiconductor, MoS2. The resulting p–n heterojunction is gate-tunable and shows asymmetric control over the antiambipolar transfer characteristic. In addition, the pentacene/MoS2 heterojunction exhibits a photovoltaic effect attributable to type II band alignment, which suggests that MoS2 can function as an acceptor in hybrid solar cells.« less

  1. Hybrid, Gate-Tunable, van der Waals p–n Heterojunctions from Pentacene and MoS 2

    DOE PAGES

    Jariwala, Deep; Howell, Sarah L.; Chen, Kan -Sheng; ...

    2015-12-10

    Here, the recent emergence of a wide variety of two-dimensional (2D) materials has created new opportunities for device concepts and applications. In particular, the availability of semiconducting transition metal dichalcogenides, in addition to semimetallic graphene and insulating boron nitride, has enabled the fabrication of “all 2D” van der Waals heterostructure devices. Furthermore, the concept of van der Waals heterostructures has the potential to be significantly broadened beyond layered solids. For example, molecular and polymeric organic solids, whose surface atoms possess saturated bonds, are also known to interact via van der Waals forces and thus offer an alternative for scalable integrationmore » with 2D materials. Here, we demonstrate the integration of an organic small molecule p-type semiconductor, pentacene, with a 2D n-type semiconductor, MoS 2. The resulting p–n heterojunction is gate-tunable and shows asymmetric control over the antiambipolar transfer characteristic. In addition, the pentacene/MoS 2 heterojunction exhibits a photovoltaic effect attributable to type II band alignment, which suggests that MoS 2 can function as an acceptor in hybrid solar cells.« less

  2. Hybrid, Gate-Tunable, van der Waals p–n Heterojunctions from Pentacene and MoS 2

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Jariwala, Deep; Howell, Sarah L.; Chen, Kan -Sheng

    Here, the recent emergence of a wide variety of two-dimensional (2D) materials has created new opportunities for device concepts and applications. In particular, the availability of semiconducting transition metal dichalcogenides, in addition to semimetallic graphene and insulating boron nitride, has enabled the fabrication of “all 2D” van der Waals heterostructure devices. Furthermore, the concept of van der Waals heterostructures has the potential to be significantly broadened beyond layered solids. For example, molecular and polymeric organic solids, whose surface atoms possess saturated bonds, are also known to interact via van der Waals forces and thus offer an alternative for scalable integrationmore » with 2D materials. Here, we demonstrate the integration of an organic small molecule p-type semiconductor, pentacene, with a 2D n-type semiconductor, MoS 2. The resulting p–n heterojunction is gate-tunable and shows asymmetric control over the antiambipolar transfer characteristic. In addition, the pentacene/MoS 2 heterojunction exhibits a photovoltaic effect attributable to type II band alignment, which suggests that MoS 2 can function as an acceptor in hybrid solar cells.« less

  3. Effects of van der Waals Force and Thermal Stresses on Pull-in Instability of Clamped Rectangular Microplates.

    PubMed

    Batra, Romesh C; Porfiri, Maurizio; Spinello, Davide

    2008-02-15

    We study the influence of von Karman nonlinearity, van der Waals force, and a athermal stresses on pull-in instability and small vibrations of electrostatically actuated mi-croplates. We use the Galerkin method to develop a tractable reduced-order model for elec-trostatically actuated clamped rectangular microplates in the presence of van der Waals forcesand thermal stresses. More specifically, we reduce the governing two-dimensional nonlineartransient boundary-value problem to a single nonlinear ordinary differential equation. For thestatic problem, the pull-in voltage and the pull-in displacement are determined by solving apair of nonlinear algebraic equations. The fundamental vibration frequency corresponding toa deflected configuration of the microplate is determined by solving a linear algebraic equa-tion. The proposed reduced-order model allows for accurately estimating the combined effectsof van der Waals force and thermal stresses on the pull-in voltage and the pull-in deflectionprofile with an extremely limited computational effort.

  4. Effects of van der Waals Force and Thermal Stresses on Pull-in Instability of Clamped Rectangular Microplates

    PubMed Central

    Batra, Romesh C.; Porfiri, Maurizio; Spinello, Davide

    2008-01-01

    We study the influence of von Kármán nonlinearity, van der Waals force, and thermal stresses on pull-in instability and small vibrations of electrostatically actuated microplates. We use the Galerkin method to develop a tractable reduced-order model for electrostatically actuated clamped rectangular microplates in the presence of van der Waals forces and thermal stresses. More specifically, we reduce the governing two-dimensional nonlinear transient boundary-value problem to a single nonlinear ordinary differential equation. For the static problem, the pull-in voltage and the pull-in displacement are determined by solving a pair of nonlinear algebraic equations. The fundamental vibration frequency corresponding to a deflected configuration of the microplate is determined by solving a linear algebraic equation. The proposed reduced-order model allows for accurately estimating the combined effects of van der Waals force and thermal stresses on the pull-in voltage and the pull-in deflection profile with an extremely limited computational effort. PMID:27879752

  5. van der Waals criticality in AdS black holes: A phenomenological study

    NASA Astrophysics Data System (ADS)

    Bhattacharya, Krishnakanta; Majhi, Bibhas Ranjan; Samanta, Saurav

    2017-10-01

    Anti-de Sitter black holes exhibit van der Waals-type phase transition. In the extended phase-space formalism, the critical exponents for any spacetime metric are identical to the standard ones. Motivated by this fact, we give a general expression for the Helmholtz free energy near the critical point, which correctly reproduces these exponents. The idea is similar to the Landau model, which gives a phenomenological description of the usual second-order phase transition. Here, two main inputs are taken into account for the analysis: (a) black holes should have van der Waals-like isotherms, and (b) free energy can be expressed solely as a function of thermodynamic volume and horizon temperature. Resulting analysis shows that the form of Helmholtz free energy correctly encapsulates the features of the Landau function. We also discuss the isolated critical point accompanied by nonstandard values of critical exponents. The whole formalism is then extended to two other criticalities, namely, Y -X and T -S (based on the standard; i.e., nonextended phase space), where X and Y are generalized force and displacement, whereas T and S are the horizon temperature and entropy. We observe that in the former case Gibbs free energy plays the role of Landau function, whereas in the later case, that role is played by the internal energy (here, it is the black hole mass). Our analysis shows that, although the existence of a van der Waals phase transition depends on the explicit form of the black hole metric, the values of the critical exponents are universal in nature.

  6. Electric-field switching of two-dimensional van der Waals magnets

    NASA Astrophysics Data System (ADS)

    Jiang, Shengwei; Shan, Jie; Mak, Kin Fai

    2018-05-01

    Controlling magnetism by purely electrical means is a key challenge to better information technology1. A variety of material systems, including ferromagnetic (FM) metals2-4, FM semiconductors5, multiferroics6-8 and magnetoelectric (ME) materials9,10, have been explored for the electric-field control of magnetism. The recent discovery of two-dimensional (2D) van der Waals magnets11,12 has opened a new door for the electrical control of magnetism at the nanometre scale through a van der Waals heterostructure device platform13. Here we demonstrate the control of magnetism in bilayer CrI3, an antiferromagnetic (AFM) semiconductor in its ground state12, by the application of small gate voltages in field-effect devices and the detection of magnetization using magnetic circular dichroism (MCD) microscopy. The applied electric field creates an interlayer potential difference, which results in a large linear ME effect, whose sign depends on the interlayer AFM order. We also achieve a complete and reversible electrical switching between the interlayer AFM and FM states in the vicinity of the interlayer spin-flip transition. The effect originates from the electric-field dependence of the interlayer exchange bias.

  7. Combination Rules for Morse-Based van der Waals Force Fields.

    PubMed

    Yang, Li; Sun, Lei; Deng, Wei-Qiao

    2018-02-15

    In traditional force fields (FFs), van der Waals interactions have been usually described by the Lennard-Jones potentials. Conventional combination rules for the parameters of van der Waals (VDW) cross-termed interactions were developed for the Lennard-Jones based FFs. Here, we report that the Morse potentials were a better function to describe VDW interactions calculated by highly precise quantum mechanics methods. A new set of combination rules was developed for Morse-based FFs, in which VDW interactions were described by Morse potentials. The new set of combination rules has been verified by comparing the second virial coefficients of 11 noble gas mixtures. For all of the mixed binaries considered in this work, the combination rules work very well and are superior to all three other existing sets of combination rules reported in the literature. We further used the Morse-based FF by using the combination rules to simulate the adsorption isotherms of CH 4 at 298 K in four covalent-organic frameworks (COFs). The overall agreement is great, which supports the further applications of this new set of combination rules in more realistic simulation systems.

  8. Beam-dynamic effects at the CMS BRIL van der Meer scans

    NASA Astrophysics Data System (ADS)

    Babaev, A.

    2018-03-01

    The CMS Beam Radiation Instrumentation and Luminosity Project (BRIL) is responsible for the simulation and measurement of luminosity, beam conditions and radiation fields in the CMS experiment. The project is engaged in operating and developing new detectors (luminometers), adequate for the experimental conditions associated with high values of instantaneous luminosity delivered by the CERN LHC . BRIL operates several detectors based on different physical principles and technologies. Precise and accurate measurements of the delivered luminosity is of paramount importance for the CMS physics program. The absolute calibration of luminosity is achieved by the van der Meer method, which is carried out under specially tailored conditions. This paper presents models used to simulate of beam-dynamic effects arising due to the electromagnetic interaction of colliding bunches. These effects include beam-beam deflection and dynamic-β effect. Both effects are important to luminosity measurements and influence calibration constants at the level of 1-2%. The simulations are carried out based on 2016 CMS van der Meer scan data for proton-proton collisions at a center-of-mass energy of 13 TeV.

  9. Spontaneous doping on high quality talc-graphene-hBN van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Mania, E.; Alencar, A. B.; Cadore, A. R.; Carvalho, B. R.; Watanabe, K.; Taniguchi, T.; Neves, B. R. A.; Chacham, H.; Campos, L. C.

    2017-09-01

    Steady doping, added to its remarkable electronic properties, would make graphene a valuable commodity in the solar cell market, as energy power conversion could be substantially increased. Here we report a graphene van der Waals heterostructure which is able to spontaneously dope graphene (p-type) up to n ~ 2.2  ×  1013 cm-2 while providing excellent charge mobility (μ ~ 25 000 cm2 V-1 s-1). Such properties are achieved via deposition of graphene on atomically flat layered talc, a natural and abundant dielectric crystal. Raman investigation shows a preferential charge accumulation on graphene-talc van der Waals heterostructures, which are investigated through the electronic properties of talc/graphene/hBN heterostructure devices. These heterostructures preserve graphene’s good electronic quality, verified by the observation of quantum Hall effect at low magnetic fields (B  =  0.4 T) at T  =  4.2 K. In order to investigate the physical mechanisms behind graphene-on-talc p-type doping, we performed first-principles calculations of their interface structural and electronic properties. In addition to potentially improving solar cell efficiency, graphene doping via van der Waals stacking is also a promising route towards controlling the band gap opening in bilayer graphene, promoting a steady n or p type doping in graphene and, eventually, providing a new path to access superconducting states in graphene, predicted to exist only at very high doping.

  10. Pattern-free thermal modulator via thermal radiation between Van der Waals materials

    NASA Astrophysics Data System (ADS)

    Liu, Xianglei; Shen, Jiadong; Xuan, Yimin

    2017-10-01

    Modulating heat flux provides a platform for a plethora of emerging devices such as thermal diodes, thermal transistors, and thermal memories. Here, a pattern-free noncontact thermal modulator is proposed based on the mechanical rotation between two Van der Waals films with optical axes parallel to the surfaces. A modulation contrast can reach a value higher than 5 for hexagonal Boron Nitride (hBN) films separated by a nanoscale gap distance. The dominant radiative heat exchange comes from the excitation of both Type I and Type II hyperbolic surface phonon polaritons (HSPhPs) at the vacuum-hBN interface for different orientations, while the large modulation contrast is mainly attributed to the mismatching Type I HSPhPs induced by rotation. This work opens the possibility to design cheap thermal modulators without relying on nanofabrication techniques, and paves the way to apply natural Van der Waals materials in manipulating heat currents in an active way.

  11. Efimov states near a Feshbach resonance and the limits of van der Waals universality at finite background scattering length

    NASA Astrophysics Data System (ADS)

    Langmack, Christian; Schmidt, Richard; Zwerger, Wilhelm

    2018-03-01

    We calculate the spectrum of three-body Efimov bound states near a Feshbach resonance within a model which accounts both for the finite range of interactions and the presence of background scattering. The latter may be due to direct interactions in an open channel or a second overlapping Feshbach resonance. It is found that background scattering gives rise to substantial changes in the trimer spectrum as a function of the detuning away from a Feshbach resonance, in particular in the regime where the background channel supports Efimov states on its own. Compared to the situation with negligible background scattering, the regime where van der Waals universality applies is shifted to larger values of the resonance strength if the background scattering length is positive. For negative background scattering lengths, in turn, van der Waals universality extends to even small values of the resonance strength parameter, consistent with experimental results on Efimov states in 39K. Within a simple model, we show that short-range three-body forces do not affect van der Waals universality significantly. Repulsive three-body forces may, however, explain the observed variation between around -8 and -10 of the ratio between the scattering length where the first Efimov trimer appears and the van der Waals length.

  12. Hermite Functional Link Neural Network for Solving the Van der Pol-Duffing Oscillator Equation.

    PubMed

    Mall, Susmita; Chakraverty, S

    2016-08-01

    Hermite polynomial-based functional link artificial neural network (FLANN) is proposed here to solve the Van der Pol-Duffing oscillator equation. A single-layer hermite neural network (HeNN) model is used, where a hidden layer is replaced by expansion block of input pattern using Hermite orthogonal polynomials. A feedforward neural network model with the unsupervised error backpropagation principle is used for modifying the network parameters and minimizing the computed error function. The Van der Pol-Duffing and Duffing oscillator equations may not be solved exactly. Here, approximate solutions of these types of equations have been obtained by applying the HeNN model for the first time. Three mathematical example problems and two real-life application problems of Van der Pol-Duffing oscillator equation, extracting the features of early mechanical failure signal and weak signal detection problems, are solved using the proposed HeNN method. HeNN approximate solutions have been compared with results obtained by the well known Runge-Kutta method. Computed results are depicted in term of graphs. After training the HeNN model, we may use it as a black box to get numerical results at any arbitrary point in the domain. Thus, the proposed HeNN method is efficient. The results reveal that this method is reliable and can be applied to other nonlinear problems too.

  13. Grippers Based on Opposing Van Der Waals Adhesive Pads

    NASA Technical Reports Server (NTRS)

    Parness, Aaron (Inventor); Kennedy, Brett A. (Inventor); Heverly, Matthew C (Inventor); Cutkosky, Mark R. (Inventor); Hawkes, Elliot Wright (Inventor)

    2016-01-01

    Novel gripping structures based on van der Waals adhesive forces are disclosed. Pads covered with fibers can be activated in pairs by opposite forces, thereby enabling control of the adhesive force in an ON or OFF state. Pads can be used in groups, each comprising a group of opposite pads. The adhesive structures enable anchoring forces that can resist adverse forces from different directions. The adhesive structures can be used to enable the operation of robots on surfaces of space vehicles.

  14. Layer-dependent band alignment of few layers of blue phosphorus and their van der Waals heterostructures with graphene

    NASA Astrophysics Data System (ADS)

    Pontes, Renato B.; Miwa, Roberto H.; da Silva, Antônio J. R.; Fazzio, Adalberto; Padilha, José E.

    2018-06-01

    The structural and electronic properties of few layers of blue phosphorus and their van der Waals heterostructures with graphene were investigated by means of first-principles electronic structure calculations. We study the four energetically most stable stacking configurations for multilayers of blue phosphorus. For all of them, the indirect band-gap semiconductor character, are preserved. We show that the properties of monolayer graphene and single-layer (bilayer) blue phosphorus are preserved in the van der Waals heterostructures. Further, our results reveal that under a perpendicular applied electric field, the position of the band structure of blue phosphorus with respect to that of graphene is tunable, enabling the effective control of the Schottky barrier height. Indeed, for the bilayer blue phosphorene on top of graphene, it is possible to even move the system into an Ohmic contact and induce a doping level of the blue phosphorene. All of these features are fundamental for the design of new nanodevices based on van der Waals heterostructures.

  15. Generalization of the van der Pauw relationship derived from electrostatics

    NASA Astrophysics Data System (ADS)

    Weiss, Jonathan D.

    2011-08-01

    In an earlier paper, this author, along with two others Weiss et al. (2008) [1], demonstrated that the original van der Pauw relationship could be derived from three-dimensional electrostatics, as opposed to van der Pauw's use of conformal mapping. The earlier derivation was done for a conducting material of rectangular cross section with contacts placed at the corners. Presented here is a generalization of the previous work involving a square sample and a square array of electrodes that are not confined to the corners, since this measurement configuration could be a more convenient one. As in the previous work, the effects of non-zero sample thickness and contact size have been investigated. Buehler and Thurber derived a similar relationship using an infinite series of current images on a large and thin conducting sheet to satisfy the conditions at the boundary of the sample. The results presented here agree with theirs numerically, but analytic agreement could not be shown using any of the perused mathematical literature. By simply equating the two solutions, it appears that, as a byproduct of this work, a new mathematical relationship has been uncovered. Finally, the application of this methodology to the Hall Effect is discussed.

  16. The role of van der Waals interaction in the tilted binding of amine molecules to the Au(111) surface

    NASA Astrophysics Data System (ADS)

    Le, Duy; Aminpour, Maral; Kiejna, Adam; Rahman, Talat S.

    2012-06-01

    We present the results of ab initio electronic structure calculations for the adsorption characteristics of three amine molecules on Au(111), which show that the inclusion of van der Waals interactions between the isolated molecule and the surface leads in general to good agreement with experimental data on the binding energies. Each molecule, however, adsorbs with a small tilt angle (between -5 and 9°). For the specific case of 1,4-diaminobenzene (BDA) our calculations reproduce the larger tilt angle (close to 24°) measured by photoemission experiments, when intermolecular (van der Waals) interactions (for about 8% coverage) are included. These results point not only to the important contribution of van der Waals interactions to molecule-surface binding energy, but also that of intermolecular interactions, often considered secondary to that between the molecule and the surface, in determining the adsorption geometry and pattern formation.

  17. Observation of novel photochemistry in the multiphoton ionization of Mo(CO) sub 6 van der Waals clusters

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Peifer, W.R.; Garvey, J.F.

    1989-07-27

    van der Waals clusters of Mo(CO){sub 6} generated in the free-jet expansion of a pulsed beam of seeded helium are subjected to multiphoton ionization and the product ions analyzed by quadrupole mass spectrometry. Oxomolybdenum and dioxomolybdenum ions are observed to be produced with high efficiency. This behavior is in striking contrast to that of metal carbonyl monomers and covalently bound cluster carbonyls, which under complete ligand loss prior to ionization. The observed photochemistry is ascribed to reactions between a photoproduced molybdenum atom and the ligands of neighboring Mo(CO){sub 6} solvent molecules within the van der Waals cluster.

  18. van der Waals-type forces in spontaneously broken supersymmetries

    NASA Astrophysics Data System (ADS)

    Radescu, E. E.

    1983-03-01

    In spontaneously broken rigid supersymmetry, Goldstone-fermion pair exchange should lead to a universal interaction between massive bodies uniquely fixed by the existing low-energy theorem. The resulting van der Waals-type potential is shown to be V(r)=-Mmπ-3F-4r-7+O(r-8), where M and m are the masses of the interacting bodies while F is the scale of the breaking. The change in the situation when the supersymmetry is promoted to a local symmetry is briefly discussed.

  19. A Van der Waals-like theory of plasma double layers

    NASA Technical Reports Server (NTRS)

    Katz, Ira; Davis, V. A.

    1989-01-01

    A theory describing plasma double layers in terms of multiple roots of the charge density expression is presented. The theory presented uses the fact that equilibrium plasmas shield small potential perturbations linearly; for high potentials, the shielding decreases. The approach is analogous to Van der Waals' theory of simple fluids in which inclusion of approximate expressions for both excluded volume and long range attractive forces sufficiently describes the first-order liquid-gas phase transition.

  20. Two-dimensional antimonene single crystals grown by van der Waals epitaxy.

    PubMed

    Ji, Jianping; Song, Xiufeng; Liu, Jizi; Yan, Zhong; Huo, Chengxue; Zhang, Shengli; Su, Meng; Liao, Lei; Wang, Wenhui; Ni, Zhenhua; Hao, Yufeng; Zeng, Haibo

    2016-11-15

    Unlike the unstable black phosphorous, another two-dimensional group-VA material, antimonene, was recently predicted to exhibit good stability and remarkable physical properties. However, the synthesis of high-quality monolayer or few-layer antimonenes, sparsely reported, has greatly hindered the development of this new field. Here, we report the van der Waals epitaxy growth of few-layer antimonene monocrystalline polygons, their atomical microstructure and stability in ambient condition. The high-quality, few-layer antimonene monocrystalline polygons can be synthesized on various substrates, including flexible ones, via van der Waals epitaxy growth. Raman spectroscopy and transmission electron microscopy reveal that the obtained antimonene polygons have buckled rhombohedral atomic structure, consistent with the theoretically predicted most stable β-phase allotrope. The very high stability of antimonenes was observed after aging in air for 30 days. First-principle and molecular dynamics simulation results confirmed that compared with phosphorene, antimonene is less likely to be oxidized and possesses higher thermodynamic stability in oxygen atmosphere at room temperature. Moreover, antimonene polygons show high electrical conductivity up to 10 4  S m -1 and good optical transparency in the visible light range, promising in transparent conductive electrode applications.

  1. Two-dimensional antimonene single crystals grown by van der Waals epitaxy

    PubMed Central

    Ji, Jianping; Song, Xiufeng; Liu, Jizi; Yan, Zhong; Huo, Chengxue; Zhang, Shengli; Su, Meng; Liao, Lei; Wang, Wenhui; Ni, Zhenhua; Hao, Yufeng; Zeng, Haibo

    2016-01-01

    Unlike the unstable black phosphorous, another two-dimensional group-VA material, antimonene, was recently predicted to exhibit good stability and remarkable physical properties. However, the synthesis of high-quality monolayer or few-layer antimonenes, sparsely reported, has greatly hindered the development of this new field. Here, we report the van der Waals epitaxy growth of few-layer antimonene monocrystalline polygons, their atomical microstructure and stability in ambient condition. The high-quality, few-layer antimonene monocrystalline polygons can be synthesized on various substrates, including flexible ones, via van der Waals epitaxy growth. Raman spectroscopy and transmission electron microscopy reveal that the obtained antimonene polygons have buckled rhombohedral atomic structure, consistent with the theoretically predicted most stable β-phase allotrope. The very high stability of antimonenes was observed after aging in air for 30 days. First-principle and molecular dynamics simulation results confirmed that compared with phosphorene, antimonene is less likely to be oxidized and possesses higher thermodynamic stability in oxygen atmosphere at room temperature. Moreover, antimonene polygons show high electrical conductivity up to 104 S m−1 and good optical transparency in the visible light range, promising in transparent conductive electrode applications. PMID:27845327

  2. Exciton–polaritons in van der Waals heterostructures embedded in tunable microcavities

    PubMed Central

    Dufferwiel, S.; Schwarz, S.; Withers, F.; Trichet, A. A. P.; Li, F.; Sich, M.; Del Pozo-Zamudio, O.; Clark, C.; Nalitov, A.; Solnyshkov, D. D.; Malpuech, G.; Novoselov, K. S.; Smith, J. M.; Skolnick, M. S.; Krizhanovskii, D. N.; Tartakovskii, A. I.

    2015-01-01

    Layered materials can be assembled vertically to fabricate a new class of van der Waals heterostructures a few atomic layers thick, compatible with a wide range of substrates and optoelectronic device geometries, enabling new strategies for control of light–matter coupling. Here, we incorporate molybdenum diselenide/hexagonal boron nitride (MoSe2/hBN) quantum wells in a tunable optical microcavity. Part-light–part-matter polariton eigenstates are observed as a result of the strong coupling between MoSe2 excitons and cavity photons, evidenced from a clear anticrossing between the neutral exciton and the cavity modes with a splitting of 20 meV for a single MoSe2 monolayer, enhanced to 29 meV in MoSe2/hBN/MoSe2 double-quantum wells. The splitting at resonance provides an estimate of the exciton radiative lifetime of 0.4 ps. Our results pave the way for room-temperature polaritonic devices based on multiple-quantum-well van der Waals heterostructures, where polariton condensation and electrical polariton injection through the incorporation of graphene contacts may be realized. PMID:26446783

  3. van der Waals epitaxy of Ge films on mica

    NASA Astrophysics Data System (ADS)

    Littlejohn, A. J.; Xiang, Y.; Rauch, E.; Lu, T.-M.; Wang, G.-C.

    2017-11-01

    To date, many materials have been successfully grown on substrates through van der Waals epitaxy without adhering to the constraint of lattice matching as is required for traditional chemical epitaxy. However, for elemental semiconductors such as Ge, this has been challenging and therefore it has not been achieved thus far. In this paper, we report the observation of Ge epitaxially grown on mica at a narrow substrate temperature range around 425 °C. Despite the large lattice mismatch (23%) and the lack of high in-plane symmetry in the mica surface, an epitaxial Ge film with [111] out-of-plane orientation is observed. Crystallinity and electrical properties degrade upon deviation from the ideal growth temperature, as shown by Raman spectroscopy, X-ray diffraction, and Hall effect measurements. X-ray pole figure analysis reveals that there exist multiple rotational domains in the epitaxial Ge film with dominant in-plane orientations between Ge [" separators="|1 ¯10 ] and mica[100] of (20 n )°, where n = 0, 1, 2, 3, 4, 5. A superlattice area mismatch model was used to account for the likelihood of the in-plane orientation formation and was found to be qualitatively consistent with the observed dominant orientations. Our observation of Ge epitaxy with one out-of-plane growth direction through van der Waals forces is a step toward the growth of single crystal Ge films without the constraint in the lattice and symmetry matches with the substrates.

  4. Polynomial-interpolation algorithm for van der Pauw Hall measurement in a metal hydride film

    NASA Astrophysics Data System (ADS)

    Koon, D. W.; Ares, J. R.; Leardini, F.; Fernández, J. F.; Ferrer, I. J.

    2008-10-01

    We apply a four-term polynomial-interpolation extension of the van der Pauw Hall measurement technique to a 330 nm Mg-Pd bilayer during both absorption and desorption of hydrogen at room temperature. We show that standard versions of the van der Pauw DC Hall measurement technique produce an error of over 100% due to a drifting offset signal and can lead to unphysical interpretations of the physical processes occurring in this film. The four-term technique effectively removes this source of error, even when the offset signal is drifting by an amount larger than the Hall signal in the time interval between successive measurements. This technique can be used to increase the resolution of transport studies of any material in which the resistivity is rapidly changing, particularly when the material is changing from metallic to insulating behavior.

  5. Low-Voltage Complementary Electronics from Ion-Gel-Gated Vertical Van der Waals Heterostructures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Choi, Yongsuk; Kang, Junmo; Jariwala, Deep

    2016-03-22

    Low-voltage complementary circuits comprising n-type and p-type van der Waals heterojunction vertical field-effect transistors (VFETs) are demonstrated. The resulting VFETs possess high on-state current densities (>3000 A cm-2) and on/off current ratios (>104) in a narrow voltage window (<3 V).

  6. Giant magnetic splitting inducing near-unity valley polarization in van der Waals heterostructures.

    PubMed

    Nagler, Philipp; Ballottin, Mariana V; Mitioglu, Anatolie A; Mooshammer, Fabian; Paradiso, Nicola; Strunk, Christoph; Huber, Rupert; Chernikov, Alexey; Christianen, Peter C M; Schüller, Christian; Korn, Tobias

    2017-11-16

    Monolayers of semiconducting transition metal dichalcogenides exhibit intriguing fundamental physics of strongly coupled spin and valley degrees of freedom for charge carriers. While the possibility of exploiting these properties for information processing stimulated concerted research activities towards the concept of valleytronics, maintaining control over spin-valley polarization proved challenging in individual monolayers. A promising alternative route explores type II band alignment in artificial van der Waals heterostructures. The resulting formation of interlayer excitons combines the advantages of long carrier lifetimes and spin-valley locking. Here, we demonstrate artificial design of a two-dimensional heterostructure enabling intervalley transitions that are not accessible in monolayer systems. The resulting giant effective g factor of -15 for interlayer excitons induces near-unity valley polarization via valley-selective energetic splitting in high magnetic fields, even after nonselective excitation. Our results highlight the potential to deterministically engineer novel valley properties in van der Waals heterostructures using crystallographic alignment.

  7. Strong room-temperature ferromagnetism in VSe2 monolayers on van der Waals substrates

    NASA Astrophysics Data System (ADS)

    Bonilla, Manuel; Kolekar, Sadhu; Ma, Yujing; Diaz, Horacio Coy; Kalappattil, Vijaysankar; Das, Raja; Eggers, Tatiana; Gutierrez, Humberto R.; Phan, Manh-Huong; Batzill, Matthias

    2018-04-01

    Reduced dimensionality and interlayer coupling in van der Waals materials gives rise to fundamentally different electronic1, optical2 and many-body quantum3-5 properties in monolayers compared with the bulk. This layer-dependence permits the discovery of novel material properties in the monolayer regime. Ferromagnetic order in two-dimensional materials is a coveted property that would allow fundamental studies of spin behaviour in low dimensions and enable new spintronics applications6-8. Recent studies have shown that for the bulk-ferromagnetic layered materials CrI3 (ref. 9) and Cr2Ge2Te6 (ref. 10), ferromagnetic order is maintained down to the ultrathin limit at low temperatures. Contrary to these observations, we report the emergence of strong ferromagnetic ordering for monolayer VSe2, a material that is paramagnetic in the bulk11,12. Importantly, the ferromagnetic ordering with a large magnetic moment persists to above room temperature, making VSe2 an attractive material for van der Waals spintronics applications.

  8. Van der Pol and the history of relaxation oscillations: Toward the emergence of a concept

    NASA Astrophysics Data System (ADS)

    Ginoux, Jean-Marc; Letellier, Christophe

    2012-06-01

    Relaxation oscillations are commonly associated with the name of Balthazar van der Pol via his paper (Philosophical Magazine, 1926) in which he apparently introduced this terminology to describe the nonlinear oscillations produced by self-sustained oscillating systems such as a triode circuit. Our aim is to investigate how relaxation oscillations were actually discovered. Browsing the literature from the late 19th century, we identified four self-oscillating systems in which relaxation oscillations have been observed: (i) the series dynamo machine conducted by Gérard-Lescuyer (1880), (ii) the musical arc discovered by Duddell (1901) and investigated by Blondel (1905), (iii) the triode invented by de Forest (1907), and (iv) the multivibrator elaborated by Abraham and Bloch (1917). The differential equation describing such a self-oscillating system was proposed by Poincaré for the musical arc (1908), by Janet for the series dynamo machine (1919), and by Blondel for the triode (1919). Once Janet (1919) established that these three self-oscillating systems can be described by the same equation, van der Pol proposed (1926) a generic dimensionless equation which captures the relevant dynamical properties shared by these systems. Van der Pol's contributions during the period of 1926-1930 were investigated to show how, with Le Corbeiller's help, he popularized the "relaxation oscillations" using the previous experiments as examples and, turned them into a concept.

  9. The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

    DOE PAGES

    Wang, Han; Bang, Junhyeok; Sun, Yiyang; ...

    2016-05-10

    Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherentmore » charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the

  10. The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wang, Han; Bang, Junhyeok; Sun, Yiyang

    Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherentmore » charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the

  11. Generalization of the van der Pauw Method: Analyzing Longitudinal Magnetoresistance Asymmetry to Quantify Doping Gradients

    NASA Astrophysics Data System (ADS)

    Grayson, M.; Zhou, Wang; Yoo, Heun-Mo; Prabhu-Gaunkar, S.; Tiemann, L.; Reichl, C.; Wegscheider, W.

    A longitudinal magnetoresistance asymmetry (LMA) between a positive and negative magnetic field is known to occur in both the extreme quantum limit and the classical Drude limit in samples with a nonuniform doping density. By analyzing the current stream function in van der Pauw measurement geometry, it is shown that the electron density gradient can be quantitatively deduced from this LMA in the Drude regime. Results agree with gradients interpolated from local densities calibrated across an entire wafer, establishing a generalization of the van der Pauw method to quantify density gradients. Results will be shown of various semoconductor systems where this method is applied, from bulk doped semiconductors, to exfoliated 2D materials. McCormick Catalyst Award from Northwestern University, EECS Bridge Funding, and AFOSR FA9550-15-1-0247.

  12. Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality

    PubMed Central

    Patra, Abhirup; Bates, Jefferson E.; Sun, Jianwei; Perdew, John P.

    2017-01-01

    We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. We interpret the surface energy from liquid metal measurements as the mean of the solid-state surface energies over these three lowest-index crystal faces. We compare experimental (and random phase approximation) reference values to those of a family of nonempirical semilocal density functionals, from the basic local density approximation (LDA) to our most advanced general purpose meta-generalized gradient approximation, strongly constrained and appropriately normed (SCAN). The closest agreement is achieved by the simplest density functional LDA, and by the most sophisticated one, SCAN+rVV10 (Vydrov–Van Voorhis 2010). The long-range van der Waals interaction, incorporated through rVV10, increases the surface energies by about 10%, and increases the work functions by about 3%. LDA works for metal surfaces through two known error cancellations. The Perdew–Burke–Ernzerhof generalized gradient approximation tends to underestimate both surface energies (by about 24%) and work functions (by about 4%), yielding the least-accurate results. The amount by which a functional underestimates these surface properties correlates with the extent to which it neglects van der Waals attraction at intermediate and long range. Qualitative arguments are given for the signs of the van der Waals contributions to the surface energy and work function. A standard expression for the work function in Kohn–Sham (KS) theory is shown to be valid in generalized KS theory. Interlayer relaxations from different functionals are in reasonable agreement with one another, and usually with experiment. PMID:29042509

  13. Thin Film Evaporation Model with Retarded Van Der Waals Interaction (Postprint)

    DTIC Science & Technology

    2013-11-01

    Waals interaction. The retarded van der Waals interaction is derived from Hamaker theory, the summation of retarded pair potentials for all molecules...interaction is derived from Hamaker theory, the summation of retarded pair potentials for all molecules for a given geometry. When combined, the governing...interaction force is the negative derivative with respect to distance of the interaction energy. The method due to Hamaker essentially sums all pair

  14. Willem van de Wall: Organizer and Innovator in Music Education and Music Therapy.

    ERIC Educational Resources Information Center

    Clair, Alicia Ann; Heller, George N.

    1989-01-01

    Examines Willem van de Wall's historically significant contributions to seminal literature on music therapy and the influence of music on behavior. Reviews van de Wall's early writings, at his work on music for children, and on music in institutions. Cites his "Music in Hospitals" as the culmination of his work in music therapy, music…

  15. A van der Waals Equation of State for a Dilute Boson Gas

    ERIC Educational Resources Information Center

    Deeney, F. A.; O'Leary, J. P.

    2012-01-01

    An equation of state of a system is a relationship that connects the thermodynamic variables of the system such as pressure and temperature. Such equations are well known for classical gases but less so for quantum systems. In this paper we develop a van der Waals equation of state for a dilute boson gas that may be used to explain the occurrence…

  16. van der Waals forces in density functional theory: a review of the vdW-DF method.

    PubMed

    Berland, Kristian; Cooper, Valentino R; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, T; Hyldgaard, Per; Lundqvist, Bengt I

    2015-06-01

    A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

  17. Van der Woude syndrome: Management in the mixed dentition.

    PubMed

    Agarwal, Sonahita; Dinesh, M R; Dharma, R M; Amarnath, B C

    2013-01-01

    This article presents the case of a patient with Van der Woude syndrome treated with orthodontic and orthopedic intervention in the mixed dentition stage. The patient had a bilateral cleft of the lip and alveolus accompanied by lip pits on the lower lip. Intra-orally, there was bilateral anterior and posterior cross-bite with a collapsed maxilla. The maxillary transverse deficiency was managed with orthopedic expansion and the second phase of treatment involved secondary alveolar bone grafting followed by retention with functional regulator-3. The mild maxillary retrognathia and deficient lip support was managed with dental compensation.

  18. Van der Woude syndrome: Management in the mixed dentition

    PubMed Central

    Agarwal, Sonahita; Dinesh, M. R.; Dharma, R. M.; Amarnath, B. C.

    2013-01-01

    This article presents the case of a patient with Van der Woude syndrome treated with orthodontic and orthopedic intervention in the mixed dentition stage. The patient had a bilateral cleft of the lip and alveolus accompanied by lip pits on the lower lip. Intra-orally, there was bilateral anterior and posterior cross-bite with a collapsed maxilla. The maxillary transverse deficiency was managed with orthopedic expansion and the second phase of treatment involved secondary alveolar bone grafting followed by retention with functional regulator-3. The mild maxillary retrognathia and deficient lip support was managed with dental compensation. PMID:23853466

  19. Strong interlayer coupling in phosphorene/graphene van der Waals heterostructure: A first-principles investigation

    NASA Astrophysics Data System (ADS)

    Hu, Xue-Rong; Zheng, Ji-Ming; Ren, Zhao-Yu

    2018-04-01

    Based on first-principles calculations within the framework of density functional theory, we study the electronic properties of phosphorene/graphene heterostructures. Band gaps with different sizes are observed in the heterostructure, and charges transfer from graphene to phosphorene, causing the Fermi level of the heterostructure to shift downward with respect to the Dirac point of graphene. Significantly, strong coupling between two layers is discovered in the band spectrum even though it has a van der Waals heterostructure. A tight-binding Hamiltonian model is used to reveal that the resonance of the Bloch states between the phosphorene and graphene layers in certain K points combines with the symmetry matching between band states, which explains the reason for the strong coupling in such heterostructures. This work may enhance the understanding of interlayer interaction and composition mechanisms in van der Waals heterostructures consisting of two-dimensional layered nanomaterials, and may indicate potential reference information for nanoelectronic and optoelectronic applications.

  20. Existence of quasi-periodic solutions of fast excited van der Pol-Mathieu-Duffing equation

    NASA Astrophysics Data System (ADS)

    Lu, Lin; Li, Xuemei

    2015-12-01

    The van der Pol-Mathieu-Duffing equation x ̈ + ( Ω0 2 + h 1 cos Ω 1 t + h 2 cos Ω 2 t ) x - ( α - β x 2 ) x ˙ - h 3 x 3 = h 4 Ω3 2 cos x cos Ω 3 t is considered in this paper, where α, β, h1, h2, h3, h4, Ω1, Ω2 are small parameters, α, β > 0, the frequency Ω3 is large compared to Ω1 and Ω2, the above parameters are real. For ∀α, β > 0, we use KAM (Kolmogorov-Arnold-Moser) theory to prove that the van der Pol-Mathieu-Duffing equation possesses quasi-periodic solutions for most of the parameters Ω0, Ω1, Ω2, Ω3, it verifies some phenomenon of Fahsi and Belhaq [Commun. Nonlinear Sci. 14, 244-253 (2009)] and can be regarded as a extension of Abouhazim et al. [Nonlinear Dyn. 39, 395-409 (2005)].

  1. Strong electrically tunable MoTe2/graphene van der Waals heterostructures for high-performance electronic and optoelectronic devices

    NASA Astrophysics Data System (ADS)

    Wang, Feng; Yin, Lei; Wang, Zhenxing; Xu, Kai; Wang, Fengmei; Shifa, Tofik Ahmed; Huang, Yun; Wen, Yao; Jiang, Chao; He, Jun

    2016-11-01

    MoTe2 is an emerging two-dimensional layered material showing ambipolar/p-type conductivity, which makes it an important supplement to n-type two-dimensional layered material like MoS2. However, the properties based on its van der Waals heterostructures have been rarely studied. Here, taking advantage of the strong Fermi level tunability of monolayer graphene (G) and the feature of van der Waals interfaces that is free from Fermi level pinning effect, we fabricate G/MoTe2/G van der Waals heterostructures and systematically study the electronic and optoelectronic properties. We demonstrate the G/MoTe2/G FETs with low Schottky barriers for both holes (55.09 meV) and electrons (122.37 meV). Moreover, the G/MoTe2/G phototransistors show high photoresponse performances with on/off ratio, responsivity, and detectivity of ˜105, 87 A/W, and 1012 Jones, respectively. Finally, we find the response time of the phototransistors is effectively tunable and a mechanism therein is proposed to explain our observation. This work provides an alternative choice of contact for high-performance devices based on p-type and ambipolar two-dimensional layered materials.

  2. Graded Interface Models for more accurate Determination of van der Waals-London Dispersion Interactions across Grain Boundaries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    van Benthem, Klaus; Tan, Guolong; French, Roger H

    2006-01-01

    Attractive van der Waals V London dispersion interactions between two half crystals arise from local physical property gradients within the interface layer separating the crystals. Hamaker coefficients and London dispersion energies were quantitatively determined for 5 and near- 13 grain boundaries in SrTiO3 by analysis of spatially resolved valence electron energy-loss spectroscopy (VEELS) data. From the experimental data, local complex dielectric functions were determined, from which optical properties can be locally analysed. Both local electronic structures and optical properties revealed gradients within the grain boundary cores of both investigated interfaces. The obtained results show that even in the presence ofmore » atomically structured grain boundary cores with widths of less than 1 nm, optical properties have to be represented with gradual changes across the grain boundary structures to quantitatively reproduce accurate van der Waals V London dispersion interactions. London dispersion energies of the order of 10% of the apparent interface energies of SrTiO3 were observed, demonstrating their significance in the grain boundary formation process. The application of different models to represent optical property gradients shows that long-range van der Waals V London dispersion interactions scale significantly with local, i.e atomic length scale property variations.« less

  3. Ultra-confined surface phonon polaritons in molecular layers of van der Waals dielectrics.

    PubMed

    Dubrovkin, Alexander M; Qiang, Bo; Krishnamoorthy, Harish N S; Zheludev, Nikolay I; Wang, Qi Jie

    2018-05-02

    Improvements in device density in photonic circuits can only be achieved with interconnects exploiting highly confined states of light. Recently this has brought interest to highly confined plasmon and phonon polaritons. While plasmonic structures have been extensively studied, the ultimate limits of phonon polariton squeezing, in particular enabling the confinement (the ratio between the excitation and polariton wavelengths) exceeding 10 2 , is yet to be explored. Here, exploiting unique structure of 2D materials, we report for the first time that atomically thin van der Waals dielectrics (e.g., transition-metal dichalcogenides) on silicon carbide substrate demonstrate experimentally record-breaking propagating phonon polaritons confinement resulting in 190-times squeezed surface waves. The strongly dispersive confinement can be potentially tuned to greater than 10 3 near the phonon resonance of the substrate, and it scales with number of van der Waals layers. We argue that our findings are a substantial step towards infrared ultra-compact phonon polaritonic circuits and resonators, and would stimulate further investigations on nanophotonics in non-plasmonic atomically thin interface platforms.

  4. Van-der-Waals interaction of atoms in dipolar Rydberg states

    NASA Astrophysics Data System (ADS)

    Kamenski, Aleksandr A.; Mokhnenko, Sergey N.; Ovsiannikov, Vitaly D.

    2018-02-01

    An asymptotic expression for the van-der-Waals constant C 6( n) ≈ -0.03 n 12 K p ( x) is derived for the long-range interaction between two highly excited hydrogen atoms A and B in their extreme Stark states of equal principal quantum numbers n A = n B = n ≫ 1 and parabolic quantum numbers n 1(2) = n - 1, n 2(1) = m = 0 in the case of collinear orientation of the Stark-state dipolar electric moments and the interatomic axis. The cubic polynomial K 3( x) in powers of reciprocal values of the principal quantum number x = 1/ n and quadratic polynomial K 2( y) in powers of reciprocal values of the principal quantum number squared y = 1/ n 2 were determined on the basis of the standard curve fitting polynomial procedure from the calculated data for C 6( n). The transformation of attractive van-der-Waals force ( C 6 > 0) for low-energy states n < 23 into repulsive force ( C 6 < 0) for all higher-energy states of n ≥ 23, is observed from the results of numerical calculations based on the second-order perturbation theory for the operator of the long-range interaction between neutral atoms. This transformation is taken into account in the asymptotic formulas (in both cases of p = 2, 3) by polynomials K p tending to unity at n → ∞ ( K p (0) = 1). The transformation from low- n attractive van-der-Waals force into high- n repulsive force demonstrates the gradual increase of the negative contribution to C 6( n) from the lower-energy two-atomic states, of the A(B)-atom principal quantum numbers n'A(B) = n-Δ n (where Δ n = 1, 2, … is significantly smaller than n for the terms providing major contribution to the second-order series), which together with the states of n″B(A) = n+Δ n make the joint contribution proportional to n 12. So, the hydrogen-like manifold structure of the energy spectrum is responsible for the transformation of the power-11 asymptotic dependence C 6( n) ∝ n 11of the low-angular-momenta Rydberg states in many-electron atoms into the power

  5. Observing Imperfection in Atomic Interfaces for van der Waals Heterostructures.

    PubMed

    Rooney, Aidan P; Kozikov, Aleksey; Rudenko, Alexander N; Prestat, Eric; Hamer, Matthew J; Withers, Freddie; Cao, Yang; Novoselov, Kostya S; Katsnelson, Mikhail I; Gorbachev, Roman; Haigh, Sarah J

    2017-09-13

    Vertically stacked van der Waals heterostructures are a lucrative platform for exploring the rich electronic and optoelectronic phenomena in two-dimensional materials. Their performance will be strongly affected by impurities and defects at the interfaces. Here we present the first systematic study of interfaces in van der Waals heterostructure using cross-sectional scanning transmission electron microscope (STEM) imaging. By measuring interlayer separations and comparing these to density functional theory (DFT) calculations we find that pristine interfaces exist between hBN and MoS 2 or WS 2 for stacks prepared by mechanical exfoliation in air. However, for two technologically important transition metal dichalcogenide (TMDC) systems, MoSe 2 and WSe 2 , our measurement of interlayer separations provide the first evidence for impurity species being trapped at buried interfaces with hBN interfaces that are flat at the nanometer length scale. While decreasing the thickness of encapsulated WSe 2 from bulk to monolayer we see a systematic increase in the interlayer separation. We attribute these differences to the thinnest TMDC flakes being flexible and hence able to deform mechanically around a sparse population of protruding interfacial impurities. We show that the air sensitive two-dimensional (2D) crystal NbSe 2 can be fabricated into heterostructures with pristine interfaces by processing in an inert-gas environment. Finally we find that adopting glovebox transfer significantly improves the quality of interfaces for WSe 2 compared to processing in air.

  6. van der Waals forces in density functional theory: a review of the vdW-DF method

    DOE PAGES

    Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho; ...

    2015-05-15

    We review a density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only formore » dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.« less

  7. EDITORIAL: Van der Waals interactions in advanced materials, in memory of David C Langreth Van der Waals interactions in advanced materials, in memory of David C Langreth

    NASA Astrophysics Data System (ADS)

    Hyldgaard, Per; Rahman, Talat S.

    2012-10-01

    The past decade has seen a dramatic rise in interest in exploring the role that van der Waals (vdW) or dispersion forces play in materials and in material behavior. Part of this stems from the obvious fact that vdW interactions (and other weak forces, such as Casimir) underpin molecular recognition, i.e., nature's approach to search for a match between genes and anti-genes and hence enable biological function. Less obvious is the recognition that vdW interactions affect a multitude of properties of a vast variety of materials in general, some of which also have strong technological applications. While for two atom- or orbital-sized material fragments the dispersive contributions to binding are small compared to those from the better known forms (ionic, covalent, metallic), those between sparse materials (spread over extended areas) can be of paramount importance. For example, an understanding of binding in graphite cannot arise solely from a study of the graphene layers individually, but also requires insight from inter-sheet graphene vdW bonding. It is the extended-area vdW bonding that provides sufficient cohesion to make graphite a robust, naturally occurring material. In fact, it is the vdW-bonded graphite, and not the all-covalently bonded diamond, that is the preferred form of pure carbon under ambient conditions. Also important is the understanding that vdW attraction can attain a dramatic relevance even if the material fragments, the building blocks, are not necessarily parallel from the outset or smooth when viewed in isolation (such as a graphene sheet or a carbon nanotube). This can happen if the building blocks have some softness and flexibility and allow an internal relative alignment to emerge. The vdW forces can then cause increasingly larger parts of the interacting fragments to line up at sub-nanometer separations and thus beget more areas with a sizable vdW bonding contribution. The gecko can scale a wall because it can bring its flexible hairs

  8. Inter-layer and intra-layer heat transfer in bilayer/monolayer graphene van der Waals heterostructure: Is there a Kapitza resistance analogous?

    NASA Astrophysics Data System (ADS)

    Rajabpour, Ali; Fan, Zheyong; Vaez Allaei, S. Mehdi

    2018-06-01

    Van der Waals heterostructures have exhibited interesting physical properties. In this paper, heat transfer in hybrid coplanar bilayer/monolayer (BL-ML) graphene, as a model layered van der Waals heterostructure, was studied using non-equilibrium molecular dynamics (MD) simulations. The temperature profile and inter- and intra-layer heat fluxes of the BL-ML graphene indicated that, there is no fully developed thermal equilibrium between layers and the drop in the average temperature profile at the step-like BL-ML interface is not attributable to the effect of Kapitza resistance. By increasing the length of the system up to 1 μm in the studied MD simulations, the thermally non-equilibrium region was reduced to a small area near the step-like interface. All MD results were compared to a continuum model and a good match was observed between the two approaches. Our results provide a useful understanding of heat transfer in nano- and micro-scale layered materials and van der Waals heterostructures.

  9. Response to van der Meer.

    PubMed

    Ashton, Gail V; Barnes, David K A; Morley, Simon A; Peck, Lloyd S

    2017-12-18

    In our recent Current Biology paper [1], we describe an ocean warming experiment in which we manipulated the temperature of panels set on the seafloor to provide a realistic and relevant indication of how benthic communities may change under future ocean warming. We describe increases in growth associated with warming by 1°C, with growth rates up to doubled in some species. The definition of Q 10 is a measure of the temperature sensitivity of an enzymatic reaction rate or a physiological process due to an increase by 10°C; doubling of growth rates with a 1°C change gives Q 10 s around 1,000. In his correspondence, Jaap van der Meer [2] questions our methods and provides alternative analyses which lead him to conclude that our observed increases in growth rate were in fact much lower and in accordance with previous studies from temperate zones. We provide justification for our use of absolute growth rate, justification for not using instantaneous growth rate (or a measure of growth in proportion to previous growth) and encourage the on-going discussion of how to measure and compare growth rates. Copyright © 2017. Published by Elsevier Ltd.

  10. A Scalable Implementation of Van der Waals Density Functionals

    NASA Astrophysics Data System (ADS)

    Wu, Jun; Gygi, Francois

    2010-03-01

    Recently developed Van der Waals density functionals[1] offer the promise to account for weak intermolecular interactions that are not described accurately by local exchange-correlation density functionals. In spite of recent progress [2], the computational cost of such calculations remains high. We present a scalable parallel implementation of the functional proposed by Dion et al.[1]. The method is implemented in the Qbox first-principles simulation code (http://eslab.ucdavis.edu/software/qbox). Application to large molecular systems will be presented. [4pt] [1] M. Dion et al. Phys. Rev. Lett. 92, 246401 (2004).[0pt] [2] G. Roman-Perez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009).

  11. Nonadditivity of van der Waals forces on liquid surfaces

    NASA Astrophysics Data System (ADS)

    Venkataram, Prashanth S.; Whitton, Jeremy D.; Rodriguez, Alejandro W.

    2016-09-01

    We present an approach for modeling nanoscale wetting and dewetting of textured solid surfaces that exploits recently developed, sophisticated techniques for computing exact long-range dispersive van der Waals (vdW) or (more generally) Casimir forces in arbitrary geometries. We apply these techniques to solve the variational formulation of the Young-Laplace equation and predict the equilibrium shapes of liquid-vacuum interfaces near solid gratings. We show that commonly employed methods of computing vdW interactions based on additive Hamaker or Derjaguin approximations, which neglect important electromagnetic boundary effects, can result in large discrepancies in the shapes and behaviors of liquid surfaces compared to exact methods.

  12. Magnetic behavior and spin-lattice coupling in cleavable van der Waals layered CrCl 3 crystals

    DOE PAGES

    McGuire, Michael A.; Clark, Genevieve; KC, Santosh; ...

    2017-06-19

    CrCl 3 is a layered insulator that undergoes a crystallographic phase transition below room temperature and orders antiferromagnetically at low temperature. Weak van der Waals bonding between the layers and ferromagnetic in-plane magnetic order make it a promising material for obtaining atomically thin magnets and creating van der Waals heterostructures. In this work we have grown crystals of CrCl 3, revisited the structural and thermodynamic properties of the bulk material, and explored mechanical exfoliation of the crystals. We find two distinct anomalies in the heat capacity at 14 and 17 K confirming that the magnetic order develops in two stagesmore » on cooling, with ferromagnetic correlations forming before long-range antiferromagnetic order develops between them. This scenario is supported by magnetization data. A magnetic phase diagram is constructed from the heat capacity and magnetization results. We also find an anomaly in the magnetic susceptibility at the crystallographic phase transition, indicating some coupling between the magnetism and the lattice. First-principles calculations accounting for van der Waals interactions also indicate spin-lattice coupling, and find multiple nearly degenerate crystallographic and magnetic structures consistent with the experimental observations. Lastly, we demonstrate that monolayer and few-layer CrCl 3 specimens can be produced from the bulk crystals by exfoliation, providing a path for the study of heterostructures and magnetism in ultrathin crystals down to the monolayer limit.« less

  13. Magnetic behavior and spin-lattice coupling in cleavable van der Waals layered CrCl 3 crystals

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    McGuire, Michael A.; Clark, Genevieve; KC, Santosh

    CrCl 3 is a layered insulator that undergoes a crystallographic phase transition below room temperature and orders antiferromagnetically at low temperature. Weak van der Waals bonding between the layers and ferromagnetic in-plane magnetic order make it a promising material for obtaining atomically thin magnets and creating van der Waals heterostructures. In this work we have grown crystals of CrCl 3, revisited the structural and thermodynamic properties of the bulk material, and explored mechanical exfoliation of the crystals. We find two distinct anomalies in the heat capacity at 14 and 17 K confirming that the magnetic order develops in two stagesmore » on cooling, with ferromagnetic correlations forming before long-range antiferromagnetic order develops between them. This scenario is supported by magnetization data. A magnetic phase diagram is constructed from the heat capacity and magnetization results. We also find an anomaly in the magnetic susceptibility at the crystallographic phase transition, indicating some coupling between the magnetism and the lattice. First-principles calculations accounting for van der Waals interactions also indicate spin-lattice coupling, and find multiple nearly degenerate crystallographic and magnetic structures consistent with the experimental observations. Lastly, we demonstrate that monolayer and few-layer CrCl 3 specimens can be produced from the bulk crystals by exfoliation, providing a path for the study of heterostructures and magnetism in ultrathin crystals down to the monolayer limit.« less

  14. Heterogeneous nucleation of polymorphs on polymer surfaces: polymer-molecule interactions using a Coulomb and van der Waals model.

    PubMed

    Wahlberg, Nanna; Madsen, Anders Ø; Mikkelsen, Kurt V

    2018-06-09

    The nucleation processes of acetaminophen on poly(methyl methacrylate) and poly(vinyl acetate) have been investigated and the mechanisms of the processes are studied. This is achieved by a combination of theoretical models and computational investigations within the framework of a modified QM/MM method; a Coulomb-van der Waals model. We have combined quantum mechanical computations and electrostatic models at the atomistic level for investigating the stability of different orientations of acetaminophen on the polymer surfaces. Based on the Coulomb-van der Waals model, we have determined the most stable orientation to be a flat orientation, and the strongest interaction is seen between poly(vinyl acetate) and the molecule in a flat orientation in vacuum.

  15. Estimation of Some Parameters from Morse-Morse-Spline-Van Der Waals Intermolecular Potential

    NASA Astrophysics Data System (ADS)

    Coroiu, I.

    2007-04-01

    Some parameters such as transport cross-sections and isotopic thermal diffusion factor have been calculated from an improved intermolecular potential, Morse-Morse-Spline-van der Waals (MMSV) potential proposed by R.A. Aziz et al. The treatment was completely classical and no corrections for quantum effects were made. The results would be employed for isotope separations of different spherical and quasi-spherical molecules.

  16. Atomic layer MoS2-graphene van der Waals heterostructure nanomechanical resonators.

    PubMed

    Ye, Fan; Lee, Jaesung; Feng, Philip X-L

    2017-11-30

    Heterostructures play significant roles in modern semiconductor devices and micro/nanosystems in a plethora of applications in electronics, optoelectronics, and transducers. While state-of-the-art heterostructures often involve stacks of crystalline epi-layers each down to a few nanometers thick, the intriguing limit would be hetero-atomic-layer structures. Here we report the first experimental demonstration of freestanding van der Waals heterostructures and their functional nanomechanical devices. By stacking single-layer (1L) MoS 2 on top of suspended single-, bi-, tri- and four-layer (1L to 4L) graphene sheets, we realize an array of MoS 2 -graphene heterostructures with varying thickness and size. These heterostructures all exhibit robust nanomechanical resonances in the very high frequency (VHF) band (up to ∼100 MHz). We observe that fundamental-mode resonance frequencies of the heterostructure devices fall between the values of graphene and MoS 2 devices. Quality (Q) factors of heterostructure resonators are lower than those of graphene but comparable to those of MoS 2 devices, suggesting interface damping related to interlayer interactions in the van der Waals heterostructures. This study validates suspended atomic layer heterostructures as an effective device platform and provides opportunities for exploiting mechanically coupled effects and interlayer interactions in such devices.

  17. Thermal electron attachment to van der Waals molecules containing O/sub 2/

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Huo, W.M.; Fessenden, R.W.; Bauschlicher C.W. Jr.

    1984-12-15

    Calculations on O/sub 2/xN/sub 2/ and O/sup -//sub 2/xN/sub 2/ have been carried out to explain the large enhancement in the attachment rate of thermal electrons found in van der Waals molecules containing O/sub 2/. Two geometries, T-shape and linear, are used. SCF wave functions are used to represent both the neutral molecule and the ion. The incoming electron is approximated by a plane wave. The width is determined using a shielded polarization potential. The effect of additional vibrational structures of the van der Waals molecule on the attachment process is investigated by studying the O/sub 2/--N/sub 2/ stretching modemore » using Lennard-Jones potentials. Symmetry breaking, which allows the molecule to attach a p wave electron, is shown to play a primary role. The lowering of resonance energy, due to a deeper Lennard-Jones potential of O/sup -//sub 2/xN/sub 2/ in comparison with O/sub 2/xN/sub 2/, furthers the enhancement. The calculated attachment rate is comparable to that determined by Shimamori and Fessenden, but differs from the recent values obtained by Toriumi and Hatano, who used a different set of reactions to interpret their data.« less

  18. Scanning Probe Microscopy and Electrical Transport Studies of Ferroelectric Thin Films and 2D van der Waals Materials

    NASA Astrophysics Data System (ADS)

    Xiao, Zhiyong

    In this dissertation, I present the scanning microscopy and electrical transport studies of ferroelectric thin films and ferroic/2D van der Waals heterostructures. Based on the conducting probe atomic force microscopy and piezo-response force microscopy (PFM) studies of the static and dynamic behavior of ferroelectric domain walls (DW), we found that the ferroelectric polymer poly(vinylidene-fluoride-trifluorethylene) P(VDF-TrFE) is composed of two-dimensional (2D) ferroelectric monolayers (MLs) that are weakly coupled to each other. We also observed polarization asymmetry in epitaxial thin films of ferroelectric Pb(Zr,Ti)O3, which is attributed to the screening properties of the underlying conducting oxide. PFM studies also reveal ferroelectric relaxor-type behavior in ultrathin Sr(Zr,Ti)O3 films epitaxially deposited on Ge. We exploited scanning-probe-controlled domain patterning in a P(VDF-TrFE) top layer to induce nonvolatile modulation of the conduction characteristic of ML molybdenum disulfide (MoS2) between a transistor and a junction state. In the presence of a DW, MoS2 exhibits rectified Ids-Vds (IV) characteristics that are well described by the thermionic emission model. This approach can be applied to a wide range of van der Waals materials to design various functional homojunctions and nanostructures. We also studied the interfacial charge transfer effect between graphene and magnetoelectric Cr2O3 via electrostatic force microscopy and Kelvin probe force microscopy, which reveal p-type doping with up to 150 meV shift of the Fermi level. The graphene/Cr2O3 heterostructure is promising for developing magnetoelectric graphene transistors for spintronic applications.

  19. Development of a picture of the van der Waals interaction energy between clusters of nanometer-range particles

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Arunachalam, V.; Marlow, W.H.; Lu, J.X.

    1998-09-01

    The importance of the long-range Lifshitz{endash}van der Waals interaction energy between condensed bodies is well known. However, its implementation for interacting bodies that are highly irregular and separated by distances varying from contact to micrometers has received little attention. As part of a study of collisions of irregular aerosol particles, an approach based on the Lifshitz theory of van der Waals interaction has been developed to compute the interaction energy between a sphere and an aggregate of spheres at all separations. In the first part of this study, the iterated sum-over-dipole interactions between pairs of approximately spherical molecular clusters aremore » compared with the Lifshitz and Lifshitz-Hamaker interaction energies for continuum spheres of radii equal to those of the clusters{close_quote} circumscribed spheres and of the same masses as the clusters. The Lifshitz energy is shown to converge to the iterated dipolar energy for quasispherical molecular clusters for sufficiently large separations, while the energy calculated by using the Lifshitz-Hamaker approach does not. Next, the interaction energies between a contacting pair of these molecular clusters and a third cluster in different relative positions are calculated first by coupling all molecules in the three-cluster system and second by ignoring the interactions between the molecules of the adhering clusters. The error calculated by this omission is shown to be very small, and is an indication of the error in computing the long-range interaction energy between a pair of interacting spheres and a third sphere as a simple sum over the Lifshitz energies between individual, condensed-matter spheres. This Lifshitz energy calculation is then combined with the short-separation, nonsingular van der Waals energy calculation of Lu, Marlow, and Arunachalam, to provide an integrated picture of the van der Waals energy from large separations to contact. {copyright} {ital 1998} {ital The

  20. Out-of-plane heat transfer in van der Waals stacks through electron-hyperbolic phonon coupling

    NASA Astrophysics Data System (ADS)

    Tielrooij, Klaas-Jan; Hesp, Niels C. H.; Principi, Alessandro; Lundeberg, Mark B.; Pogna, Eva A. A.; Banszerus, Luca; Mics, Zoltán; Massicotte, Mathieu; Schmidt, Peter; Davydovskaya, Diana; Purdie, David G.; Goykhman, Ilya; Soavi, Giancarlo; Lombardo, Antonio; Watanabe, Kenji; Taniguchi, Takashi; Bonn, Mischa; Turchinovich, Dmitry; Stampfer, Christoph; Ferrari, Andrea C.; Cerullo, Giulio; Polini, Marco; Koppens, Frank H. L.

    2018-01-01

    Van der Waals heterostructures have emerged as promising building blocks that offer access to new physics, novel device functionalities and superior electrical and optoelectronic properties1-7. Applications such as thermal management, photodetection, light emission, data communication, high-speed electronics and light harvesting8-16 require a thorough understanding of (nanoscale) heat flow. Here, using time-resolved photocurrent measurements, we identify an efficient out-of-plane energy transfer channel, where charge carriers in graphene couple to hyperbolic phonon polaritons17-19 in the encapsulating layered material. This hyperbolic cooling is particularly efficient, giving picosecond cooling times for hexagonal BN, where the high-momentum hyperbolic phonon polaritons enable efficient near-field energy transfer. We study this heat transfer mechanism using distinct control knobs to vary carrier density and lattice temperature, and find excellent agreement with theory without any adjustable parameters. These insights may lead to the ability to control heat flow in van der Waals heterostructures.

  1. A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications

    NASA Astrophysics Data System (ADS)

    Wu, Jun; Gygi, François

    2012-06-01

    We present a simplified implementation of the non-local van der Waals correlation functional introduced by Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] and reformulated by Román-Pérez et al. [Phys. Rev. Lett. 103, 096102 (2009)]. The proposed numerical approach removes the logarithmic singularity of the kernel function. Complete expressions of the self-consistent correlation potential and of the stress tensor are given. Combined with various choices of exchange functionals, five versions of van der Waals density functionals are implemented. Applications to the computation of the interaction energy of the benzene-water complex and to the computation of the equilibrium cell parameters of the benzene crystal are presented. As an example of crystal structure calculation involving a mixture of hydrogen bonding and dispersion interactions, we compute the equilibrium structure of two polymorphs of aspirin (2-acetoxybenzoic acid, C9H8O4) in the P21/c monoclinic structure.

  2. Calculations of predissociative lifetimes of RG...Hal2 Van der Waals complexes

    NASA Astrophysics Data System (ADS)

    Buchachenko, Alexei A.; Stepanov, N. F.

    1992-07-01

    Good examples of combined energy- and time-resolved techniques linked by the theoretical solution of a nuclear problem may be found in investigations of the dynamics of weakly bound Van der Waals (VdW) complexes, such as Ar-OH and He-stilbene. Our report concerns only the theoretical aspect of this complex approach. However, we shall stress the importance of energy-resolved spectroscopy for the dynamics and try to illustrate this with some numerical results.

  3. Should We Stop Developing Heuristics and Only Rely on Mixed Integer Programming Solvers in Automated Test Assembly? A Rejoinder to van der Linden and Li (2016).

    PubMed

    Chen, Pei-Hua

    2017-05-01

    This rejoinder responds to the commentary by van der Linden and Li entiled "Comment on Three-Element Item Selection Procedures for Multiple Forms Assembly: An Item Matching Approach" on the article "Three-Element Item Selection Procedures for Multiple Forms Assembly: An Item Matching Approach" by Chen. Van der Linden and Li made a strong statement calling for the cessation of test assembly heuristics development, and instead encouraged embracing mixed integer programming (MIP). This article points out the nondeterministic polynomial (NP)-hard nature of MIP problems and how solutions found using heuristics could be useful in an MIP context. Although van der Linden and Li provided several practical examples of test assembly supporting their view, the examples ignore the cases in which a slight change of constraints or item pool data might mean it would not be possible to obtain solutions as quickly as before. The article illustrates the use of heuristic solutions to improve both the performance of MIP solvers and the quality of solutions. Additional responses to the commentary by van der Linden and Li are included.

  4. Van der Waals pressure sensors using reduced graphene oxide composites

    NASA Astrophysics Data System (ADS)

    Jung, Ju Ra; Ahn, Sung Il

    2018-04-01

    Reduced graphene oxide (RGO) films intercalated with various polymers were fabricated by reaction-based self-assembly, and their characteristics as vacuum pressure sensors based on van der Waals interactions were studied. At low temperature, the electrical resistances of the samples decrease linearly with increasing vacuum pressure, whereas at high temperature the variation of the electrical resistance shows secondary order curves. Among all samples, the poly vinyl alcohol intercalated RGO shows the highest sensitivity, being almost two times more sensitive than reference RGO. All samples show almost the same signal for repetitive sudden pressure changes, indicating reasonable reproducibility and durability.

  5. Spherical and hyperspherical harmonics representation of van der Waals aggregates

    NASA Astrophysics Data System (ADS)

    Lombardi, Andrea; Palazzetti, Federico; Aquilanti, Vincenzo; Grossi, Gaia; Albernaz, Alessandra F.; Barreto, Patricia R. P.; Cruz, Ana Claudia P. S.

    2016-12-01

    The representation of the potential energy surfaces of atom-molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim, the choice of a proper set of coordinates is a necessary precondition. Here we illustrate a description in terms of hyperspherical coordinates and the expansion of the intermolecular interaction energy in terms of hypersherical harmonics, as a general method for building potential energy surfaces suitable for molecular dynamics simulations of van der Waals aggregates. Examples for the prototypical case diatomic-molecule-diatomic-molecule interactions are shown.

  6. Van der Waals Interactions in Aspirin

    NASA Astrophysics Data System (ADS)

    Reilly, Anthony; Tkatchenko, Alexandre

    2015-03-01

    The ability of molecules to yield multiple solid forms, or polymorphs, has significance for diverse applications ranging from drug design and food chemistry to nonlinear optics and hydrogen storage. In particular, aspirin has been used and studied for over a century, but has only recently been shown to have an additional polymorphic form, known as form II. Since the two observed solid forms of aspirin are degenerate in terms of lattice energy, kinetic effects have been suggested to determine the metastability of the less abundant form II. Here, first-principles calculations provide an alternative explanation based on free-energy differences at room temperature. The explicit consideration of many-body van der Waals interactions in the free energy demonstrates that the stability of the most abundant form of aspirin is due to a subtle coupling between collective electronic fluctuations and quantized lattice vibrations. In addition, a systematic analysis of the elastic properties of the two forms of aspirin rules out mechanical instability of form II as making it metastable.

  7. The first record of Pyxidium tardigradum Van der Land, 1964 (Ciliophora) in Romania.

    PubMed

    Ciobanu, Daniel Adrian; Roszkowska, Milena; Moglan, Ioan; Kaczmarek, Łukasz

    2015-04-02

    In three lichen samples collected from eastern part of Romania, three populations of Ramazzottius cf. oberhaeuseri (Doyère, 1840) infested by Pyxidium tardigradum Van der Land 1964 were found. In this short correspondence we present a first record of P. tardigradum in Romania and infestation rates in studied populations according to the different life stages.

  8. Charge carrier mobility in thin films of organic semiconductors by the gated van der Pauw method

    PubMed Central

    Rolin, Cedric; Kang, Enpu; Lee, Jeong-Hwan; Borghs, Gustaaf; Heremans, Paul; Genoe, Jan

    2017-01-01

    Thin film transistors based on high-mobility organic semiconductors are prone to contact problems that complicate the interpretation of their electrical characteristics and the extraction of important material parameters such as the charge carrier mobility. Here we report on the gated van der Pauw method for the simple and accurate determination of the electrical characteristics of thin semiconducting films, independently from contact effects. We test our method on thin films of seven high-mobility organic semiconductors of both polarities: device fabrication is fully compatible with common transistor process flows and device measurements deliver consistent and precise values for the charge carrier mobility and threshold voltage in the high-charge carrier density regime that is representative of transistor operation. The gated van der Pauw method is broadly applicable to thin films of semiconductors and enables a simple and clean parameter extraction independent from contact effects. PMID:28397852

  9. Fourier Transform Microwave Spectroscopy of Multiconformational Molecules and Van Der Waals Complexes.

    NASA Astrophysics Data System (ADS)

    Hight Walker, Angela Renee

    1995-01-01

    With the use of a Fourier transform microwave (FTM) spectrometer, structural determinations of two types of species; multiconformational molecules and van der Waals complexes, have been performed. Presented in this thesis are three sections summarizing this research effort. The first section contains a detailed explanation of the FTM instrument. In Section II, the study of three multiconformational molecules is presented as two chapters. Finally, three chapters in Section III outline the work still in progress on many van der Waals complexes. Section I was written to be a "manual" for the FTM spectrometer and to aid new additions to the group in their understanding of the instrument. An instruction guide is necessary for home-built instruments such as this one due to their unique design and application. Vital techniques and theories are discussed and machine operation is outlined. A brief explanation of general microwave spectroscopy as performed on an FTM spectrometer is also given. Section II is composed of two chapters pertaining to multiconformational molecules. In Chapter 2, a complete structural analysis of dipropyl ether is reported. The only conformer assigned had C_{rm s} symmetry. Many transitions are yet unassigned. Chapter 3 summarizes an investigation of two nitrosamines; methyl ethyl and methyl propyl nitrosamine. Only one conformer was observed for methyl ethyl nitrosamine, but two were assigned to methyl propyl nitrosamine. Nuclear hyperfine structure and internal methyl rotation complicated the spectra. The final section, Section III, contains the ongoing progress on weakly bound van der Waals complexes. The analysis of the OCS--HBr complex identified the structure as quasi-linear with large amplitude bending motions. Five separate isotopomers were assigned. Transitions originating from the HBr--DBr complex were measured and presented in Chapter 5. Although early in the analysis, the structure was determined to be bent and deuterium bonded. The

  10. Synchronous Oscillations in Van Der Pol Generator with Modulated Natural Frequency

    NASA Astrophysics Data System (ADS)

    Nimets, A. Yu.; Vavriv, D. M.

    2015-12-01

    The synchronous operation of Van Der Pole generator with the low-frequency modulated natural frequency has been investigated. The presence of low-frequency modulation is shown to lead to formation of additional synchronization regions. The appearance of such regions is found to be caused by threefrequency resonances resulted from the interaction between oscillations of the generator natural frequency, modulation frequency and synchronized signal frequency. Characteristics of synchronous oscillations due to the below mentioned three-frequency interaction are obtained and comparison with the case of synchronization of oscillator on the main mode made.

  11. Exfoliation and van der Waals heterostructure assembly of intercalated ferromagnet Cr1/3TaS2

    NASA Astrophysics Data System (ADS)

    Yamasaki, Yuji; Moriya, Rai; Arai, Miho; Masubuchi, Satoru; Pyon, Sunseng; Tamegai, Tsuyoshi; Ueno, Keiji; Machida, Tomoki

    2017-12-01

    Ferromagnetic van der Waals (vdW) materials are in demand for spintronic devices with all-two-dimensional-materials heterostructures. Here, we demonstrate mechanical exfoliation of magnetic-atom-intercalated transition metal dichalcogenide Cr1/3TaS2 from its bulk crystal; previously such intercalated materials were thought difficult to exfoliate. Magnetotransport in exfoliated tens-of-nanometres-thick flakes revealed ferromagnetic ordering below its Curie temperature T C ~ 110 K as well as strong in-plane magnetic anisotropy; these are identical to its bulk properties. Further, van der Waals heterostructure assembly of Cr1/3TaS2 with another intercalated ferromagnet Fe1/4TaS2 is demonstrated using a dry-transfer method. The fabricated heterojunction composed of Cr1/3TaS2 and Fe1/4TaS2 with a native Ta2O5 oxide tunnel barrier in between exhibits tunnel magnetoresistance (TMR), revealing possible spin injection and detection with these exfoliatable ferromagnetic materials through the vdW junction.

  12. Excitons in one-dimensional van der Waals materials: Sb2S3 nanoribbons

    NASA Astrophysics Data System (ADS)

    Caruso, Fabio; Filip, Marina R.; Giustino, Feliciano

    2015-09-01

    Antimony sulphide Sb2S3 has emerged as a promising material for a variety of energy applications ranging from solar cells to thermoelectrics and solid-state batteries. The most distinctive feature of Sb2S3 is its crystal structure, which consists of parallel 1-nm-wide ribbons held together by weak van der Waals forces. This structure clearly suggests that it should be possible to isolate individual Sb2S3 ribbons using micromechanical or liquid-phase exfoliation techniques. However, it is not clear yet how to identify the ribbons postexfoliation using standard optical probes. Using state-of-the-art first-principles calculations based on many-body perturbation theory, here we show that individual ribbons of Sb2S3 carry optical signatures clearly distinct from those of bulk Sb2S3 . In particular, we find a large blueshift of the optical absorption edge (from 1.38 to 2.30 eV) resulting from the interplay between a reduced screening and the formation of bound excitons. In addition, we observe a transition from an indirect band gap to a direct gap, suggesting an enhanced photoluminescence in the green. These unique fingerprints will enable extending the research on van der Waals materials to the case of one-dimensional chalchogenides.

  13. Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Miceli, Giacomo; de Gironcoli, Stefano; Pasquarello, Alfredo

    2015-01-01

    We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The adopted scheme offers the advantage of simulating liquid water at essentially the same computational cost of standard semilocal functionals. Applied to the water dimer and to ice Ih, we find that the hydrogen-bond energy is only slightly enhanced compared to a standard semilocal functional. We simulate liquid water through molecular dynamics in the NpH statistical ensemble allowing for fluctuations of the system density. The structure of the liquid departs from that found with a semilocal functional leading to more compact structural arrangements. This indicates that the directionality of the hydrogen-bond interaction has a diminished role as compared to the overall attractions, as expected when dispersion interactions are accounted for. This is substantiated through a detailed analysis comprising the study of the partial radial distribution functions, various local order indices, the hydrogen-bond network, and the selfdiffusion coefficient. The explicit treatment of the van der Waals interactions leads to an overall improved description of liquid water.

  14. Flexible ferroelectric element based on van der Waals heteroepitaxy.

    PubMed

    Jiang, Jie; Bitla, Yugandhar; Huang, Chun-Wei; Do, Thi Hien; Liu, Heng-Jui; Hsieh, Ying-Hui; Ma, Chun-Hao; Jang, Chi-Yuan; Lai, Yu-Hong; Chiu, Po-Wen; Wu, Wen-Wei; Chen, Yi-Chun; Zhou, Yi-Chun; Chu, Ying-Hao

    2017-06-01

    We present a promising technology for nonvolatile flexible electronic devices: A direct fabrication of epitaxial lead zirconium titanate (PZT) on flexible mica substrate via van der Waals epitaxy. These single-crystalline flexible ferroelectric PZT films not only retain their performance, reliability, and thermal stability comparable to those on rigid counterparts in tests of nonvolatile memory elements but also exhibit remarkable mechanical properties with robust operation in bent states (bending radii down to 2.5 mm) and cycling tests (1000 times). This study marks the technological advancement toward realizing much-awaited flexible yet single-crystalline nonvolatile electronic devices for the design and development of flexible, lightweight, and next-generation smart devices with potential applications in electronics, robotics, automotive, health care, industrial, and military systems.

  15. Flexible ferroelectric element based on van der Waals heteroepitaxy

    PubMed Central

    Jiang, Jie; Bitla, Yugandhar; Huang, Chun-Wei; Do, Thi Hien; Liu, Heng-Jui; Hsieh, Ying-Hui; Ma, Chun-Hao; Jang, Chi-Yuan; Lai, Yu-Hong; Chiu, Po-Wen; Wu, Wen-Wei; Chen, Yi-Chun; Zhou, Yi-Chun; Chu, Ying-Hao

    2017-01-01

    We present a promising technology for nonvolatile flexible electronic devices: A direct fabrication of epitaxial lead zirconium titanate (PZT) on flexible mica substrate via van der Waals epitaxy. These single-crystalline flexible ferroelectric PZT films not only retain their performance, reliability, and thermal stability comparable to those on rigid counterparts in tests of nonvolatile memory elements but also exhibit remarkable mechanical properties with robust operation in bent states (bending radii down to 2.5 mm) and cycling tests (1000 times). This study marks the technological advancement toward realizing much-awaited flexible yet single-crystalline nonvolatile electronic devices for the design and development of flexible, lightweight, and next-generation smart devices with potential applications in electronics, robotics, automotive, health care, industrial, and military systems. PMID:28630922

  16. Community Music during the New Deal: The Contributions of Willem Van de Wall and Max Kaplan

    ERIC Educational Resources Information Center

    Krikun, Andrew

    2010-01-01

    Willem Van de Wall (1887-1953) and Max Kaplan (1911-98) built careers spanning music performance, music education, adult education, sociology, social work, music therapy and community music. Willem Van de Wall was a seminal influence on the development of the fields of music therapy and adult education--researching the role of music in…

  17. The Average IQ of Sub-Saharan Africans: Comments on Wicherts, Dolan, and van der Maas

    ERIC Educational Resources Information Center

    Lynn, Richard; Meisenberg, Gerhard

    2010-01-01

    Wicherts, Dolan, and van der Maas (2009) contend that the average IQ of sub-Saharan Africans is about 80. A critical evaluation of the studies presented by WDM shows that many of these are based on unrepresentative elite samples. We show that studies of 29 acceptably representative samples on tests other than the Progressive Matrices give a…

  18. First description and bionomic notes for the final-instar larva and pupa of an Oriental dobsonfly species, Neoneuromus sikkimmensis (van der Weele, 1907) (Megaloptera: Corydalidae).

    PubMed

    Cao, Chengquan; Tong, Chao; Chen, Shengzhi; Liu, Zhiwei; Xu, Faqiong; Liu, Qian; Liu, Xingyue

    2016-10-31

    Neoneuromus van der Weele, 1909, a member of megalopteran subfamily Corydalinae, is a common and widespread dobsonfly genus of the Oriental Region. The adult taxonomy of Neoneuromus is relatively well-known but the larvae and pupae are undescribed. In this paper we describe the last-instar larva and the pupa of N. sikkimmensis (van der Weele, 1907), representing the first detailed description of any immature stage of Neoneuromus. Information on the bionomics of this species is also reported.

  19. Electrostatics of electron-hole interactions in van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Cavalcante, L. S. R.; Chaves, A.; Van Duppen, B.; Peeters, F. M.; Reichman, D. R.

    2018-03-01

    The role of dielectric screening of electron-hole interaction in van der Waals heterostructures is theoretically investigated. A comparison between models available in the literature for describing these interactions is made and the limitations of these approaches are discussed. A simple numerical solution of Poisson's equation for a stack of dielectric slabs based on a transfer matrix method is developed, enabling the calculation of the electron-hole interaction potential at very low computational cost and with reasonable accuracy. Using different potential models, direct and indirect exciton binding energies in these systems are calculated within Wannier-Mott theory, and a comparison of theoretical results with recent experiments on excitons in two-dimensional materials is discussed.

  20. van der Waals three-body force shell model (VTSM) for the lattice dynamical studies of thallous bromide

    NASA Astrophysics Data System (ADS)

    Tiwari, Sarvesh K.; Pandey, L. K.; Shukla, Lal Ji; Upadhyaya, K. S.

    2009-12-01

    The van der Waals three-body force shell model (VTSM) has been developed by modifying the three-body force shell model (TSM) for the lattice dynamics of ionic crystals with cesium chloride (CsCl) structure. This new model incorporates van der Waals interactions along with long-range Coulomb interactions, three-body interactions and short-range second neighbour interactions in the framework of a rigid shell model (RSM). In the present paper, VTSM has been used to study the lattice dynamics of thallous bromide (TlBr), from which adequacy of VTSM has been established. A comparative study of the dynamical behaviour of TlBr has also been done between the present model and TSM, the model over which modification has been made to obtain the present model VTSM. Good agreement has been observed between the theoretical and experimental results, which give confidence that it is an appropriate model for the complete description of ionic crystals with CsCl structure.

  1. Optical spectroscopy of excited exciton states in MoS2 monolayers in van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Robert, C.; Semina, M. A.; Cadiz, F.; Manca, M.; Courtade, E.; Taniguchi, T.; Watanabe, K.; Cai, H.; Tongay, S.; Lassagne, B.; Renucci, P.; Amand, T.; Marie, X.; Glazov, M. M.; Urbaszek, B.

    2018-01-01

    The optical properties of MoS2 monolayers are dominated by excitons, but for spectrally broad optical transitions in monolayers exfoliated directly onto SiO2 substrates detailed information on excited exciton states is inaccessible. Encapsulation in hexagonal boron nitride (hBN) allows approaching the homogenous exciton linewidth, but interferences in the van der Waals heterostructures make direct comparison between transitions in optical spectra with different oscillator strength more challenging. Here we reveal in reflectivity and in photoluminescence excitation spectroscopy the presence of excited states of the A exciton in MoS2 monolayers encapsulated in hBN layers of calibrated thickness, allowing us to extrapolate an exciton binding energy of ≈220 meV. We theoretically reproduce the energy separations and oscillator strengths measured in reflectivity by combining the exciton resonances calculated for a screened two-dimensional Coulomb potential with transfer matrix calculations of the reflectivity for the van der Waals structure. Our analysis shows a very different evolution of the exciton oscillator strength with principal quantum number for the screened Coulomb potential as compared to the ideal two-dimensional hydrogen model.

  2. Application of mixed-mode, solid-phase extraction in environmental and clinical chemistry. Combining hydrogen-bonding, cation-exchange and Van der Waals interactions

    USGS Publications Warehouse

    Mills, M.S.; Thurman, E.M.; Pedersen, M.J.

    1993-01-01

    Silica- and styrene-divinylbenzene-based mixed-mode resins that contain C8, C18 and sulphonated cation-exchange groups were compared for their efficiency in isolation of neutral triazine compounds from water and of the basic drug, benzoylecgonine, from urine. The triazine compounds were isolated by a combination of Van der Waals and hydrogen-bonding interactions, and benzoylecgonine was isolated by Van der Waals interactions and cation exchange. All analytes were eluted with a polar organic solvent contaning 2% ammonium hydroxide. Larger recoveries (95%) were achieved on copolymerized mixed-mode resins where C18 and sulfonic acid are in closer proximity than on 'blended' mixed-mode resins (60-70% recovery).

  3. Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects

    NASA Astrophysics Data System (ADS)

    Malone, Walter; Matos, Jeronimo; Kara, Abdelkader

    2018-03-01

    We use density functional theory with the inclusion of the van der Waals interaction to study the adsorption of thiophene, C4H4S, on Pt, Rh, Pd, Au, and Ag (100) surfaces. The five van der Waals (vdW) inclusive functionals we employ are optB86b-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, and rPW86-vdW2. For comparison we also run calculations with the GGA- Perdew Burke and Ernzerhof (PBE) functional. We examine several adsorption sites with the plane of the molecule parallel or perpendicular to the surface. The most stable configuration on all metals was the site where the center of the thiophene lies over a 4-fold hollow site with the sulfur atom lying close to a top site. Furthermore, we examine several electronic and geometric properties of the adsorbate including charge transfer, modification of the d-band, adsorption energy, tilt angle, and adsorption height. For the coinage metals PBE gives the lowest adsorption energy. For reactive transition metal substrates, revPBE-vdW and rPW86-vdW2 give lower adsorption energies than PBE.

  4. On the stability analysis of a pair of van der Pol oscillators with delayed self-connection, position and velocity couplings

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hu, Kun; Department of Mathematics, City University of Hong Kong, 83 Tat Chee Avenue, Kowloon; Chung, Kwok-wai, E-mail: makchung@cityu.edu.hk

    2013-11-15

    In this paper, we perform a stability analysis of a pair of van der Pol oscillators with delayed self-connection, position and velocity couplings. Bifurcation diagram of the damping, position and velocity coupling strengths is constructed, which gives insight into how stability boundary curves come into existence and how these curves evolve from small closed loops into open-ended curves. The van der Pol oscillator has been considered by many researchers as the nodes for various networks. It is inherently unstable at the zero equilibrium. Stability control of a network is always an important problem. Currently, the stabilization of the zero equilibriummore » of a pair of van der Pol oscillators can be achieved only for small damping strength by using delayed velocity coupling. An interesting question arises naturally: can the zero equilibrium be stabilized for an arbitrarily large value of the damping strength? We prove that it can be. In addition, a simple condition is given on how to choose the feedback parameters to achieve such goal. We further investigate how the in-phase mode or the out-of-phase mode of a periodic solution is related to the stability boundary curve that it emerges from a Hopf bifurcation. Analytical expression of a periodic solution is derived using an integration method. Some illustrative examples show that the theoretical prediction and numerical simulation are in good agreement.« less

  5. Characterization of van der Waals type bimodal,- lambda,- meta- and spinodal phase transitions in liquid mixtures, solid suspensions and thin films.

    PubMed

    Rosenholm, Jarl B

    2018-03-01

    The perfect gas law is used as a reference when selecting state variables (P, V, T, n) needed to characterize ideal gases (vapors), liquids and solids. Van der Waals equation of state is used as a reference for models characterizing interactions in liquids, solids and their mixtures. Van der Waals loop introduces meta- and unstable states between the observed gas (vapor)-liquid P-V transitions at low T. These intermediate states are shown to appear also between liquid-liquid, liquid-solid and solid-solid phase transitions. First-order phase transitions are characterized by a sharp discontinuity of first-order partial derivatives (P, S, V) of Helmholtz and Gibbs free energies. Second-order partial derivatives (K T , B, C V , C P , E) consist of a static contribution relating to second-order phase transitions and a relaxation contribution representing the degree of first-order phase transitions. Bimodal (first-order) and spinodal (second-order) phase boundaries are used to separate stable phases from metastable and unstable phases. The boundaries are identified and quantified by partial derivatives of molar Gibbs free energy or chemical potentials with respect to P, S, V and composition (mole fractions). Molecules confined to spread Langmuir monolayers or adsorbed Gibbs monolayers are characterized by equation of state and adsorption isotherms relating to a two-dimensional van der Waals equation of state. The basic work of two-dimensional wetting (cohesion, adsorption, spreading, immersion), have to be adjusted by a horizontal surface pressure in the presence of adsorbed vapor layers. If the adsorption is extended to liquid films a vertical surface pressure (Π) may be added to account for the lateral interaction, thus restoring PV = ΠAh dependence of thin films. Van der Waals attraction, Coulomb repulsion and structural hydration forces contribute to the vertical surface pressure. A van der Waals type coexistence of ordered (dispersed) and disordered

  6. van der Waals Layered Materials: Opportunities and Challenges.

    PubMed

    Duong, Dinh Loc; Yun, Seok Joon; Lee, Young Hee

    2017-12-26

    Since graphene became available by a scotch tape technique, a vast class of two-dimensional (2D) van der Waals (vdW) layered materials has been researched intensively. What is more intriguing is that the well-known physics and chemistry of three-dimensional (3D) bulk materials are often irrelevant, revealing exotic phenomena in 2D vdW materials. By further constructing heterostructures of these materials in the planar and vertical directions, which can be easily achieved via simple exfoliation techniques, numerous quantum mechanical devices have been demonstrated for fundamental research and technological applications. It is, therefore, necessary to review the special features in 2D vdW materials and to discuss the remaining issues and challenges. Here, we review the vdW materials library, technology relevance, and specialties of vdW materials covering the vdW interaction, strong Coulomb interaction, layer dependence, dielectric screening engineering, work function modulation, phase engineering, heterostructures, stability, growth issues, and the remaining challenges.

  7. Infrared hyperbolic metasurface based on nanostructured van der Waals materials

    NASA Astrophysics Data System (ADS)

    Li, Peining; Dolado, Irene; Alfaro-Mozaz, Francisco Javier; Casanova, Fèlix; Hueso, Luis E.; Liu, Song; Edgar, James H.; Nikitin, Alexey Y.; Vélez, Saül; Hillenbrand, Rainer

    2018-02-01

    Metasurfaces with strongly anisotropic optical properties can support deep subwavelength-scale confined electromagnetic waves (polaritons), which promise opportunities for controlling light in photonic and optoelectronic applications. We developed a mid-infrared hyperbolic metasurface by nanostructuring a thin layer of hexagonal boron nitride that supports deep subwavelength-scale phonon polaritons that propagate with in-plane hyperbolic dispersion. By applying an infrared nanoimaging technique, we visualize the concave (anomalous) wavefronts of a diverging polariton beam, which represent a landmark feature of hyperbolic polaritons. The results illustrate how near-field microscopy can be applied to reveal the exotic wavefronts of polaritons in anisotropic materials and demonstrate that nanostructured van der Waals materials can form a highly variable and compact platform for hyperbolic infrared metasurface devices and circuits.

  8. Nonlinearity of resistive impurity effects on van der Pauw measurements

    NASA Astrophysics Data System (ADS)

    Koon, D. W.

    2006-09-01

    The dependence of van der Pauw resistivity measurements on local macroscopic inhomogeneities is shown to be nonlinear. A resistor grid network models a square laminar specimen, enabling the investigation of both positive and negative local perturbations in resistivity. The effect of inhomogeneity is measured both experimentally, for an 11×11 grid, and computationally, for both 11×11 and 101×101 grids. The maximum "shortlike" perturbation produces 3.1±0.2 times the effect predicted by the linear approximation, regardless of its position within the specimen, while all "openlike" perturbations produce a smaller effect than predicted. An empirical nonlinear correction for f(x ,y) is presented which provides excellent fit over the entire range of both positive and negative perturbations for the entire specimen.

  9. Communication: THz absorption spectrum of the CO2-H2O complex: observation and assignment of intermolecular van der Waals vibrations.

    PubMed

    Andersen, J; Heimdal, J; Mahler, D W; Nelander, B; Larsen, R Wugt

    2014-03-07

    Terahertz absorption spectra have been recorded for the weakly bound CO2-H2O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H2O subunit have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems' flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm(-1) from the class of intermolecular van der Waals vibrations is proposed and the combination with high-level quantum chemical calculations provides a value of 726 ± 15 cm(-1) for the dissociation energy D0.

  10. Atomically thin resonant tunnel diodes built from synthetic van der Waals heterostructures.

    PubMed

    Lin, Yu-Chuan; Ghosh, Ram Krishna; Addou, Rafik; Lu, Ning; Eichfeld, Sarah M; Zhu, Hui; Li, Ming-Yang; Peng, Xin; Kim, Moon J; Li, Lain-Jong; Wallace, Robert M; Datta, Suman; Robinson, Joshua A

    2015-06-19

    Vertical integration of two-dimensional van der Waals materials is predicted to lead to novel electronic and optical properties not found in the constituent layers. Here, we present the direct synthesis of two unique, atomically thin, multi-junction heterostructures by combining graphene with the monolayer transition-metal dichalcogenides: molybdenum disulfide (MoS2), molybdenum diselenide (MoSe2) and tungsten diselenide (WSe2). The realization of MoS2-WSe2-graphene and WSe2-MoS2-graphene heterostructures leads to resonant tunnelling in an atomically thin stack with spectrally narrow, room temperature negative differential resistance characteristics.

  11. Passivation of Black Phosphorus via Self-Assembled Organic Monolayers by van der Waals Epitaxy.

    PubMed

    Zhao, Yinghe; Zhou, Qionghua; Li, Qiang; Yao, Xiaojing; Wang, Jinlan

    2017-02-01

    An effective passivation approach to protect black phosphorus (BP) from degradation based on multi-scale simulations is proposed. The self-assembly of perylene-3,4,9,10-tetracarboxylic dianhydride monolayers via van der Waals epitaxy on BP does not break the original electronic properties of BP. The passivation layer thickness is only 2 nm. This study opens up a new pathway toward fine passivation of BP. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Nuclear spin-spin coupling in a van der Waals-bonded system: xenon dimer.

    PubMed

    Vaara, Juha; Hanni, Matti; Jokisaari, Jukka

    2013-03-14

    Nuclear spin-spin coupling over van der Waals bond has recently been observed via the frequency shift of solute protons in a solution containing optically hyperpolarized (129)Xe nuclei. We carry out a first-principles computational study of the prototypic van der Waals-bonded xenon dimer, where the spin-spin coupling between two magnetically non-equivalent isotopes, J((129)Xe - (131)Xe), is observable. We use relativistic theory at the four-component Dirac-Hartree-Fock and Dirac-density-functional theory levels using novel completeness-optimized Gaussian basis sets and choosing the functional based on a comparison with correlated ab initio methods at the nonrelativistic level. J-coupling curves are provided at different levels of theory as functions of the internuclear distance in the xenon dimer, demonstrating cross-coupling effects between relativity and electron correlation for this property. Calculations on small Xe clusters are used to estimate the importance of many-atom effects on J((129)Xe - (131)Xe). Possibilities of observing J((129)Xe - (131)Xe) in liquid xenon are critically examined, based on molecular dynamics simulation. A simplistic spherical model is set up for the xenon dimer confined in a cavity, such as in microporous materials. It is shown that the on the average shorter internuclear distance enforced by the confinement increases the magnitude of the coupling as compared to the bulk liquid case, rendering J((129)Xe - (131)Xe) in a cavity a feasible target for experimental investigation.

  13. Statistical substantiation of the van der Waals theory of inhomogeneous fluids

    NASA Astrophysics Data System (ADS)

    Baidakov, V. G.; Protsenko, S. P.; Chernykh, G. G.; Boltachev, G. Sh.

    2002-04-01

    Computer experiments on simulation of thermodynamic properties and structural characteristics of a Lennard-Jones fluid in one- and two-phase models have been performed for the purpose of checking the base concepts of the van der Waals theory. Calculations have been performed by the method of molecular dynamics at cutoff radii of the intermolecular potential rc,1=2.6σ and rc,2=6.78σ. The phase equilibrium parameters, surface tension, and density distribution have been determined in a two-phase model with a flat liquid-vapor interface. The strong dependence of these properties on the value of rc is shown. The p,ρ,T properties and correlation functions have been calculated in a homogeneous model for a stable and a metastable fluid. An equation of state for a Lennard-Jones fluid describing stable, metastable, and labile regions has been built. It is shown that at T>=1.1 the properties of a flat interface within the computer experimental error can be described by the van der Waals square-gradient theory with an influence parameter κ independent of the density. Taking into account the density dependence of κ through the second moment of the direct correlation function will deteriorate the agreement of the theory with data of computer simulation. The contribution of terms of a higher order than (∇ρ)2 to the Helmholtz free energy of an inhomogeneous system has been considered. It is shown that taking into account terms proportional to (∇ρ)4 leaves no way of obtaining agreement between the theory and simulation data, while taking into consideration of terms proportional to (∇ρ)6 makes it possible to describe with adequate accuracy all the properties of a flat interface in the temperature range from the triple to the critical point.

  14. Synchronisation Induced by Repulsive Interactions in a System of van der Pol Oscillators

    NASA Astrophysics Data System (ADS)

    Martins, T. V.; Toral, R.

    2011-09-01

    We consider a system of identical van der Pol oscillators, globally coupled through their velocities, and study how the presence of competitive interactions affects its synchronisation properties. We will address the question from two points of view. Firstly, we will investigate the role of competitive interactions on the synchronisation among identical oscillators. Then, we will show that the presence of a fraction of repulsive links results in the appearance of macroscopic oscillations at that signal's rhythm, in regions where the individual oscillator is unable to synchronise with a weak external signal.

  15. Superconducting Ga/GaSe layers grown by van der Waals epitaxy

    NASA Astrophysics Data System (ADS)

    Desrat, W.; Moret, M.; Briot, O.; Ngo, T.-H.; Piot, B. A.; Jabakhanji, B.; Gil, B.

    2018-04-01

    We report on the growth of GaSe films by molecular beam epitaxy on both (111)B GaAs and sapphire substrates. X-ray diffraction reveals the perfect crystallinity of GaSe with the c-axis normal to the substrate surface. The samples grown under Ga rich conditions possess an additional gallium film on top of the monochalcogenide layer. This metallic film shows two normal-to-superconducting transitions which are detected at T c ≈ 1.1 K and 6.0 K. They correspond likely to the β and α-phases of gallium in the form of bulk and droplets respectively. Our results demonstrate that van der Waals epitaxy can lead to future high quality hybrid superconductor/monochalcogenide heterostructures.

  16. Characterization of rarefaction waves in van der Waals fluids

    NASA Astrophysics Data System (ADS)

    Yuen, Albert; Barnard, John J.

    2015-12-01

    We calculate the isentropic evolution of an instantaneously heated foil, assuming a van der Waals equation of state with the Maxwell construction. The analysis by Yuen and Barnard [Phys. Rev. E 92, 033019 (2015), 10.1103/PhysRevE.92.033019] is extended for the particular case of three degrees of freedom. We assume heating to temperatures in the vicinity of the critical point. The self-similar profiles of the rarefaction waves describing the evolution of the foil display plateaus in density and temperature due to a phase transition from the single-phase to the two-phase regime. The hydrodynamic equations are expressed in a dimensionless form and the solutions form a set of universal curves, depending on a single parameter: the dimensionless initial entropy. We characterize the rarefaction waves by calculating how the plateau length, density, pressure, temperature, velocity, internal energy, and sound speed vary with dimensionless initial entropy.

  17. Nonlocal van der Waals functionals: The case of rare-gas dimers and solids

    NASA Astrophysics Data System (ADS)

    Tran, Fabien; Hutter, Jürg

    2013-05-01

    Recently, the nonlocal van der Waals (vdW) density functionals [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004), 10.1103/PhysRevLett.92.246401] have attracted considerable attention due to their good performance for systems where weak interactions are important. Since the physics of dispersion is included in these functionals, they are usually more accurate and show less erratic behavior than the semilocal and hybrid methods. In this work, several variants of the vdW functionals have been tested on rare-gas dimers (from He2 to Kr2) and solids (Ne, Ar, and Kr) and their accuracy compared to standard semilocal approximations, supplemented or not by an atom-pairwise dispersion correction [S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010), 10.1063/1.3382344]. An analysis of the results in terms of energy decomposition is also provided.

  18. Porous silicon film formation from silicon-nanoparticle inks: The possibility of effects of van der Waals interactions on uniform film formation

    NASA Astrophysics Data System (ADS)

    Tanaka, Kazuki; Nagoya, Wataru; Moriki, Kazuya; Sato, Seiichi

    2018-02-01

    Porous Si films were formed on electrically insulative, semiconductive, and conductive substrates by depositing aqueous and nonaqueous Si nanoparticle inks. In this study, we focused on whether the Si ink deposition resulted in the formation of uniform porous Si films on various substrates. As a result of the experiments, we found that the inks showing better substrate wettabilities did not necessarily result in more uniform film formation on the substrates. This implies that the ink-solvent wettability and the nanoparticle-substrate interactions play important roles in the uniform film formation. As one of the interactions, we discussed the influence of van der Waals interactions by calculating the Hamaker constants. The calculation results indicated that the uniform film formation was hampered when the nanoparticle surface had a repulsive van der Waals interaction with the substrate.

  19. Van der Waals Interactions Involving Proteins

    NASA Technical Reports Server (NTRS)

    Roth, Charles M.; Neal, Brian L.; Lenhoff, Abraham M.

    1996-01-01

    Van der Waals (dispersion) forces contribute to interactions of proteins with other molecules or with surfaces, but because of the structural complexity of protein molecules, the magnitude of these effects is usually estimated based on idealized models of the molecular geometry, e.g., spheres or spheroids. The calculations reported here seek to account for both the geometric irregularity of protein molecules and the material properties of the interacting media. Whereas the latter are found to fall in the generally accepted range, the molecular shape is shown to cause the magnitudes of the interactions to differ significantly from those calculated using idealized models. with important consequences. First, the roughness of the molecular surface leads to much lower average interaction energies for both protein-protein and protein-surface cases relative to calculations in which the protein molecule is approximated as a sphere. These results indicate that a form of steric stabilization may be an important effect in protein solutions. Underlying this behavior is appreciable orientational dependence, one reflection of which is that molecules of complementary shape are found to exhibit very strong attractive dispersion interactions. Although this has been widely discussed previously in the context of molecular recognition processes, the broader implications of these phenomena may also be important at larger molecular separations, e.g., in the dynamics of aggregation, precipitation, and crystal growth.

  20. Atomically thin resonant tunnel diodes built from synthetic van der Waals heterostructures

    PubMed Central

    Lin, Yu-Chuan; Ghosh, Ram Krishna; Addou, Rafik; Lu, Ning; Eichfeld, Sarah M.; Zhu, Hui; Li, Ming-Yang; Peng, Xin; Kim, Moon J.; Li, Lain-Jong; Wallace, Robert M.; Datta, Suman; Robinson, Joshua A.

    2015-01-01

    Vertical integration of two-dimensional van der Waals materials is predicted to lead to novel electronic and optical properties not found in the constituent layers. Here, we present the direct synthesis of two unique, atomically thin, multi-junction heterostructures by combining graphene with the monolayer transition-metal dichalcogenides: molybdenum disulfide (MoS2), molybdenum diselenide (MoSe2) and tungsten diselenide (WSe2). The realization of MoS2–WSe2–graphene and WSe2–MoS2–graphene heterostructures leads to resonant tunnelling in an atomically thin stack with spectrally narrow, room temperature negative differential resistance characteristics. PMID:26088295

  1. Recent progress in the assembly of nanodevices and van der Waals heterostructures by deterministic placement of 2D materials.

    PubMed

    Frisenda, Riccardo; Navarro-Moratalla, Efrén; Gant, Patricia; Pérez De Lara, David; Jarillo-Herrero, Pablo; Gorbachev, Roman V; Castellanos-Gomez, Andres

    2018-01-02

    Designer heterostructures can now be assembled layer-by-layer with unmatched precision thanks to the recently developed deterministic placement methods to transfer two-dimensional (2D) materials. This possibility constitutes the birth of a very active research field on the so-called van der Waals heterostructures. Moreover, these deterministic placement methods also open the door to fabricate complex devices, which would be otherwise very difficult to achieve by conventional bottom-up nanofabrication approaches, and to fabricate fully-encapsulated devices with exquisite electronic properties. The integration of 2D materials with existing technologies such as photonic and superconducting waveguides and fiber optics is another exciting possibility. Here, we review the state-of-the-art of the deterministic placement methods, describing and comparing the different alternative methods available in the literature, and we illustrate their potential to fabricate van der Waals heterostructures, to integrate 2D materials into complex devices and to fabricate artificial bilayer structures where the layers present a user-defined rotational twisting angle.

  2. van der Waals Heterostructures with High Accuracy Rotational Alignment.

    PubMed

    Kim, Kyounghwan; Yankowitz, Matthew; Fallahazad, Babak; Kang, Sangwoo; Movva, Hema C P; Huang, Shengqiang; Larentis, Stefano; Corbet, Chris M; Taniguchi, Takashi; Watanabe, Kenji; Banerjee, Sanjay K; LeRoy, Brian J; Tutuc, Emanuel

    2016-03-09

    We describe the realization of van der Waals (vdW) heterostructures with accurate rotational alignment of individual layer crystal axes. We illustrate the approach by demonstrating a Bernal-stacked bilayer graphene formed using successive transfers of monolayer graphene flakes. The Raman spectra of this artificial bilayer graphene possess a wide 2D band, which is best fit by four Lorentzians, consistent with Bernal stacking. Scanning tunneling microscopy reveals no moiré pattern on the artificial bilayer graphene, and tunneling spectroscopy as a function of gate voltage reveals a constant density of states, also in agreement with Bernal stacking. In addition, electron transport probed in dual-gated samples reveals a band gap opening as a function of transverse electric field. To illustrate the applicability of this technique to realize vdW heterostructuctures in which the functionality is critically dependent on rotational alignment, we demonstrate resonant tunneling double bilayer graphene heterostructures separated by hexagonal boron-nitride dielectric.

  3. Infrared photodetectors based on graphene van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Ryzhii, V.; Ryzhii, M.; Svintsov, D.; Leiman, V.; Mitin, V.; Shur, M. S.; Otsuji, T.

    2017-08-01

    We propose and evaluate the graphene layer (GL) infrared photodetectors (GLIPs) based on the van der Waals (vdW) heterostructures with the radiation absorbing GLs. The operation of the GLIPs is associated with the electron photoexcitation from the GL valence band to the continuum states above the inter-GL barriers (either via tunneling or direct transitions to the continuum states). Using the developed device model, we calculate the photodetector characteristics as functions of the GL-vdW heterostructure parameters. We show that due to a relatively large efficiency of the electron photoexcitation and low capture efficiency of the electrons propagating over the barriers in the inter-GL layers, GLIPs should exhibit the elevated photoelectric gain and detector responsivity as well as relatively high detectivity. The possibility of high-speed operation, high conductivity, transparency of the GLIP contact layers, and the sensitivity to normally incident IR radiation provides additional potential advantages in comparison with other IR photodetectors. In particular, the proposed GLIPs can compete with unitravelling-carrier photodetectors.

  4. Molecular adsorption on metal surfaces with van der Waals density functionals

    NASA Astrophysics Data System (ADS)

    Li, Guo; Tamblyn, Isaac; Cooper, Valentino R.; Gao, Hong-Jun; Neaton, Jeffrey B.

    2012-03-01

    The adsorption of 1,4-benzenediamine (BDA) on Au(111) and azobenzene on Ag(111) is investigated using density functional theory (DFT) with the nonlocal van der Waals density functional (vdW-DF) and the semilocal Perdew-Burke-Ernzerhof functional. For BDA on Au(111), the inclusion of London dispersion interactions not only dramatically enhances the molecule-substrate binding, resulting in adsorption energies consistent with experimental results, but also significantly alters the BDA binding geometry. For azobenzene on Ag(111), vdW-DFs produce superior adsorption energies compared to those obtained with other dispersion-corrected DFT approaches. These results provide evidence for the applicability of the vdW-DF approach and serve as practical benchmarks for the investigation of molecules adsorbed on noble-metal surfaces.

  5. 2D halide perovskite-based van der Waals heterostructures: contact evaluation and performance modulation

    NASA Astrophysics Data System (ADS)

    Guo, Yaguang; Saidi, Wissam A.; Wang, Qian

    2017-09-01

    Halide perovskites and van der Waals (vdW) heterostructures are both of current interest owing to their novel properties and potential applications in nano-devices. Here, we show the great potential of 2D halide perovskite sheets (C4H9NH3)2PbX4 (X  =  Cl, Br and I) that were synthesized recently (Dou et al 2015 Science 349 1518-21) as the channel materials contacting with graphene and other 2D metallic sheets to form van der Waals heterostructures for field effect transistor (FET). Based on state-of-the-art theoretical simulations, we show that the intrinsic properties of the 2D halide perovskites are preserved in the heterojunction, which is different from the conventional contact with metal surfaces. The 2D halide perovskites form a p-type Schottky barrier (Φh) contact with graphene, where tunneling barrier exists, and a negative band bending occurs at the lateral interface. We demonstrate that the Schottky barrier can be turned from p-type to n-type by doping graphene with nitrogen atoms, and a low-Φh or an Ohmic contact can be realized by doping graphene with boron atoms or replacing graphene with other high-work-function 2D metallic sheets such as ZT-MoS2, ZT-MoSe2 and H-NbS2. This study not only predicts a 2D halide perovskite-based FETs, but also enhances the understanding of tuning Schottky barrier height in device applications.

  6. A crossover in anisotropic nanomechanochemistry of van der Waals crystals

    NASA Astrophysics Data System (ADS)

    Shimamura, Kohei; Misawa, Masaaki; Li, Ying; Kalia, Rajiv K.; Nakano, Aiichiro; Shimojo, Fuyuki; Vashishta, Priya

    2015-12-01

    In nanoscale mechanochemistry, mechanical forces selectively break covalent bonds to essentially control chemical reactions. An archetype is anisotropic detonation of layered energetic molecular crystals bonded by van der Waals (vdW) interactions. Here, quantum molecular dynamics simulations reveal a crossover of anisotropic nanomechanochemistry of vdW crystal. Within 10-13 s from the passage of shock front, lateral collision produces NO2 via twisting and bending of nitro-groups and the resulting inverse Jahn-Teller effect, which is mediated by strong intra-layer hydrogen bonds. Subsequently, as we transition from heterogeneous to homogeneous mechanochemical regimes around 10-12 s, shock normal to multilayers becomes more reactive, producing H2O assisted by inter-layer N-N bond formation. These time-resolved results provide much needed atomistic understanding of nanomechanochemistry that underlies a wider range of technologies.

  7. Ab-initio study of structural and electronic properties of WS2/h-BN van der Waals heterostructure

    NASA Astrophysics Data System (ADS)

    Ghasemi majd, Zahra; Amiri, Peiman; Taghizadeh, Seyed Fardin

    2018-06-01

    First-principle calculations with different exchange-correlation functionals, including LDA, GGA, semi-empirical and ab-initio van der Waals in the forms of vdW-DF2B86R and vdW-DF2 were performed to evaluate the performance of different functionals in describing the bonding mechanism, adsorption energy and interlayer distance of WS2 monolayer on and between h-BN layers. The finding was that the vdW-DF2B86R seems to be the approach best lending itself to this purpose. In order to include the van der Waals (vdW) interactions in our calculations, we used the DFT-D2 and vdW methods, which gave rise to a physical adsorption with no net charge transfer between the WS2 layer and the corresponding substrates. In addition, we investigated the electronic and structural properties of WS2 and h-BN heterolayers, using vdW-DF2B86R functional. Based on density functional theory calculations, WS2 on and between h-BN layers showed a direct band gap at the K-point, which was experimentally observed.

  8. Optimizing Protein-Protein van der Waals Interactions for the AMBER ff9x/ff12 Force Field.

    PubMed

    Chapman, Dail E; Steck, Jonathan K; Nerenberg, Paul S

    2014-01-14

    The quality of molecular dynamics (MD) simulations relies heavily on the accuracy of the underlying force field. In recent years, considerable effort has been put into developing more accurate dihedral angle potentials for MD force fields, but relatively little work has focused on the nonbonded parameters, many of which are two decades old. In this work, we assess the accuracy of protein-protein van der Waals interactions in the AMBER ff9x/ff12 force field. Across a test set of 44 neat organic liquids containing the moieties present in proteins, we find root-mean-square (RMS) errors of 1.26 kcal/mol in enthalpy of vaporization and 0.36 g/cm(3) in liquid densities. We then optimize the van der Waals radii and well depths for all of the relevant atom types using these observables, which lowers the RMS errors in enthalpy of vaporization and liquid density of our validation set to 0.59 kcal/mol (53% reduction) and 0.019 g/cm(3) (46% reduction), respectively. Limitations in our parameter optimization were evident for certain atom types, however, and we discuss the implications of these observations for future force field development.

  9. When 2D Materials Meet Molecules: Opportunities and Challenges of Hybrid Organic/Inorganic van der Waals Heterostructures.

    PubMed

    Gobbi, Marco; Orgiu, Emanuele; Samorì, Paolo

    2018-05-01

    van der Waals heterostructures, composed of vertically stacked inorganic 2D materials, represent an ideal platform to demonstrate novel device architectures and to fabricate on-demand materials. The incorporation of organic molecules within these systems holds an immense potential, since, while nature offers a finite number of 2D materials, an almost unlimited variety of molecules can be designed and synthesized with predictable functionalities. The possibilities offered by systems in which continuous molecular layers are interfaced with inorganic 2D materials to form hybrid organic/inorganic van der Waals heterostructures are emphasized. Similar to their inorganic counterpart, the hybrid structures have been exploited to put forward novel device architectures, such as antiambipolar transistors and barristors. Moreover, specific molecular groups can be employed to modify intrinsic properties and confer new capabilities to 2D materials. In particular, it is highlighted how molecular self-assembly at the surface of 2D materials can be mastered to achieve precise control over position and density of (molecular) functional groups, paving the way for a new class of hybrid functional materials whose final properties can be selected by careful molecular design. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Dual-Gated MoTe2/MoS2 van der Waals Heterojunction p-n Diode

    NASA Astrophysics Data System (ADS)

    Rai, Amritesh; Movva, Hema C. P.; Kang, Sangwoo; Larentis, Stefano; Roy, Anupam; Tutuc, Emanuel; Banerjee, Sanjay K.

    2D materials are promising for future electronic and optoelectronic applications. In this regard, it is important to realize p-n diodes, the most fundamental building block of all modern semiconductor devices, based on these 2D materials. While it is challenging to achieve homojunction diodes in 2D semiconductors due to lack of reliable selective doping techniques, it is relatively easier to achieve diode-like behavior in van der Waals (vdW) heterostructures comprising different 2D semiconductors. Here, we demonstrate dual-gated vdW heterojunction p-n diodes based on p-type MoTe2 and n-type MoS2, with hBN as the top and bottom gate dielectric. The heterostructure stack is assembled using a polymer-based `dry-transfer' technique. Pt contact is used for hole injection in MoTe2, whereas Ag is used for electron injection in MoS2. The dual-gates allow for independent electrostatic tuning of the carriers in MoTe2 and MoS2. Room temperature interlayer current-voltage characteristics reveal a strong gate-tunable rectification behavior. At low temperatures, the diode turn-on voltage increases, whereas the reverse saturation current decreases, in accordance with conventional p-n diode behavior. Dual-Gated MoTe2/MoS2 van der Waals Heterojunction p-n Diode.

  11. Van der Waals heterojunction diode composed of WS2 flake placed on p-type Si substrate

    NASA Astrophysics Data System (ADS)

    Aftab, Sikandar; Farooq Khan, M.; Min, Kyung-Ah; Nazir, Ghazanfar; Afzal, Amir Muhammad; Dastgeer, Ghulam; Akhtar, Imtisal; Seo, Yongho; Hong, Suklyun; Eom, Jonghwa

    2018-01-01

    P-N junctions represent the fundamental building blocks of most semiconductors for optoelectronic functions. This work demonstrates a technique for forming a WS2/Si van der Waals junction based on mechanical exfoliation. Multilayered WS2 nanoflakes were exfoliated on the surface of bulk p-type Si substrates using a polydimethylsiloxane stamp. We found that the fabricated WS2/Si p-n junctions exhibited rectifying characteristics. We studied the effect of annealing processes on the performance of the WS2/Si van der Waals p-n junction and demonstrated that annealing improved its electrical characteristics. However, devices with vacuum annealing have an enhanced forward-bias current compared to those annealed in a gaseous environment. We also studied the top-gate-tunable rectification characteristics across the p-n junction interface in experiments as well as density functional theory calculations. Under various temperatures, Zener breakdown occurred at low reverse-bias voltages, and its breakdown voltage exhibited a negative coefficient of temperature. Another breakdown voltage was observed, which increased with temperature, suggesting a positive coefficient of temperature. Therefore, such a breakdown can be assigned to avalanche breakdown. This work demonstrates a promising application of two-dimensional materials placed directly on conventional bulk Si substrates.

  12. Tunable Schottky barrier in van der Waals heterostructures of graphene and g-GaN

    NASA Astrophysics Data System (ADS)

    Sun, Minglei; Chou, Jyh-Pin; Ren, Qingqiang; Zhao, Yiming; Yu, Jin; Tang, Wencheng

    2017-04-01

    Using first-principles calculations, we systematically investigated the electronic properties of graphene/g-GaN van der Waals (vdW) heterostructures. We discovered that the Dirac cone of graphene could be quite well preserved in the vdW heterostructures. Moreover, a transition from an n-type to p-type Schottky contact at the graphene/g-GaN interface was induced with a decreased interlayer distance from 4.5 to 2.5 Å. This relationship is expected to enable effective control of the Schottky barrier, which is an important development in the design of Schottky devices.

  13. Two-Dimensional Semiconductor Optoelectronics Based on van der Waals Heterostructures.

    PubMed

    Lee, Jae Yoon; Shin, Jun-Hwan; Lee, Gwan-Hyoung; Lee, Chul-Ho

    2016-10-27

    Two-dimensional (2D) semiconductors such as transition metal dichalcogenides (TMDCs) and black phosphorous have drawn tremendous attention as an emerging optical material due to their unique and remarkable optical properties. In addition, the ability to create the atomically-controlled van der Waals (vdW) heterostructures enables realizing novel optoelectronic devices that are distinct from conventional bulk counterparts. In this short review, we first present the atomic and electronic structures of 2D semiconducting TMDCs and their exceptional optical properties, and further discuss the fabrication and distinctive features of vdW heterostructures assembled from different kinds of 2D materials with various physical properties. We then focus on reviewing the recent progress on the fabrication of 2D semiconductor optoelectronic devices based on vdW heterostructures including photodetectors, solar cells, and light-emitting devices. Finally, we highlight the perspectives and challenges of optoelectronics based on 2D semiconductor heterostructures.

  14. Two-Dimensional Semiconductor Optoelectronics Based on van der Waals Heterostructures

    PubMed Central

    Lee, Jae Yoon; Shin, Jun-Hwan; Lee, Gwan-Hyoung; Lee, Chul-Ho

    2016-01-01

    Two-dimensional (2D) semiconductors such as transition metal dichalcogenides (TMDCs) and black phosphorous have drawn tremendous attention as an emerging optical material due to their unique and remarkable optical properties. In addition, the ability to create the atomically-controlled van der Waals (vdW) heterostructures enables realizing novel optoelectronic devices that are distinct from conventional bulk counterparts. In this short review, we first present the atomic and electronic structures of 2D semiconducting TMDCs and their exceptional optical properties, and further discuss the fabrication and distinctive features of vdW heterostructures assembled from different kinds of 2D materials with various physical properties. We then focus on reviewing the recent progress on the fabrication of 2D semiconductor optoelectronic devices based on vdW heterostructures including photodetectors, solar cells, and light-emitting devices. Finally, we highlight the perspectives and challenges of optoelectronics based on 2D semiconductor heterostructures. PMID:28335321

  15. Giant tunneling magnetoresistance in spin-filter van der Waals heterostructures

    DOE PAGES

    Song, Tiancheng; Cai, Xinghan; Tu, Matisse Wei-Yuan; ...

    2018-05-03

    Magnetic multilayer devices that exploit magnetoresistance are the backbone of magnetic sensing and data storage technologies. Here, we report multiple-spin-filter magnetic tunnel junctions (sf-MTJs) based on van der Waals (vdW) heterostructures in which atomically thin chromium triiodide (CrI3) acts as a spin-filter tunnel barrier sandwiched between graphene contacts. We demonstrate tunneling magnetoresistance which is drastically enhanced with increasing CrI 3 layer thickness, reaching a record 19,000% for magnetic multilayer structures using four-layer sf-MTJs at low temperatures. Using magnetic circular dichroism measurements, we attribute these effects to the intrinsic layer-by-layer antiferromagnetic ordering of the atomically thin CrI 3. In conclusion, ourmore » work reveals the possibility to push magnetic information storage to the atomically thin limit and highlights CrI 3 as a superlative magnetic tunnel barrier for vdW heterostructure spintronic devices.« less

  16. Giant tunneling magnetoresistance in spin-filter van der Waals heterostructures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Song, Tiancheng; Cai, Xinghan; Tu, Matisse Wei-Yuan

    Magnetic multilayer devices that exploit magnetoresistance are the backbone of magnetic sensing and data storage technologies. Here, we report multiple-spin-filter magnetic tunnel junctions (sf-MTJs) based on van der Waals (vdW) heterostructures in which atomically thin chromium triiodide (CrI3) acts as a spin-filter tunnel barrier sandwiched between graphene contacts. We demonstrate tunneling magnetoresistance which is drastically enhanced with increasing CrI 3 layer thickness, reaching a record 19,000% for magnetic multilayer structures using four-layer sf-MTJs at low temperatures. Using magnetic circular dichroism measurements, we attribute these effects to the intrinsic layer-by-layer antiferromagnetic ordering of the atomically thin CrI 3. In conclusion, ourmore » work reveals the possibility to push magnetic information storage to the atomically thin limit and highlights CrI 3 as a superlative magnetic tunnel barrier for vdW heterostructure spintronic devices.« less

  17. Amplitude and phase fluctuations of Van der Pol oscillator under external random forcing

    NASA Astrophysics Data System (ADS)

    Singh, Aman K.; Yadava, R. D. S.

    2018-05-01

    The paper presents an analytical study of noise in Van der Pol oscillator output subjected to an external force noise assumed to be characterized by delta function (white noise). The external fluctuations are assumed to be small in comparison to the average response of the noise free system. The autocorrelation function and power spectrum are calculated under the condition of weak nonlinearity. The latter ensures limit cycle oscillations. The total spectral power density is dominated by the contributions from the phase fluctuations. The amplitude fluctuations are at least two orders of magnitude smaller. The analysis is shown to be useful to interpretation microcantilever based biosensing data.

  18. Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit.

    PubMed

    Huang, Bevin; Clark, Genevieve; Navarro-Moratalla, Efrén; Klein, Dahlia R; Cheng, Ran; Seyler, Kyle L; Zhong, Ding; Schmidgall, Emma; McGuire, Michael A; Cobden, David H; Yao, Wang; Xiao, Di; Jarillo-Herrero, Pablo; Xu, Xiaodong

    2017-06-07

    Since the discovery of graphene, the family of two-dimensional materials has grown, displaying a broad range of electronic properties. Recent additions include semiconductors with spin-valley coupling, Ising superconductors that can be tuned into a quantum metal, possible Mott insulators with tunable charge-density waves, and topological semimetals with edge transport. However, no two-dimensional crystal with intrinsic magnetism has yet been discovered; such a crystal would be useful in many technologies from sensing to data storage. Theoretically, magnetic order is prohibited in the two-dimensional isotropic Heisenberg model at finite temperatures by the Mermin-Wagner theorem. Magnetic anisotropy removes this restriction, however, and enables, for instance, the occurrence of two-dimensional Ising ferromagnetism. Here we use magneto-optical Kerr effect microscopy to demonstrate that monolayer chromium triiodide (CrI 3 ) is an Ising ferromagnet with out-of-plane spin orientation. Its Curie temperature of 45 kelvin is only slightly lower than that of the bulk crystal, 61 kelvin, which is consistent with a weak interlayer coupling. Moreover, our studies suggest a layer-dependent magnetic phase, highlighting thickness-dependent physical properties typical of van der Waals crystals. Remarkably, bilayer CrI 3 displays suppressed magnetization with a metamagnetic effect, whereas in trilayer CrI 3 the interlayer ferromagnetism observed in the bulk crystal is restored. This work creates opportunities for studying magnetism by harnessing the unusual features of atomically thin materials, such as electrical control for realizing magnetoelectronics, and van der Waals engineering to produce interface phenomena.

  19. Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit

    DOE PAGES

    Huang, Bevin; Clark, Genevieve; Navarro-Moratalla, Efrén; ...

    2017-06-07

    Since the celebrated discovery of graphene, the family of two-dimensional (2D) materials has grown to encompass a broad range of electronic properties. Recent additions include spin-valley coupled semiconductors, Ising superconductors that can be tuned into a quantum metal, possible Mott insulators with tunable charge-density waves, and topological semi-metals with edge transport. Despite this progress, there is still no 2D crystal with intrinsic magnetism, which would be useful for many technologies such as sensing, information, and data storage. Theoretically, magnetic order is prohibited in the 2D isotropic Heisenberg model at finite temperatures by the Mermin-Wagner theorem. However, magnetic anisotropy removes thismore » restriction and enables, for instance, the occurrence of 2D Ising ferromagnetism. Here, we use magneto-optical Kerr effect (MOKE) microscopy to demonstrate that monolayer chromium triiodide (CrI 3) is an Ising ferromagnet with out-of-plane spin orientation. Its Curie temperature of 45 K is only slightly lower than the 61 K of the bulk crystal, consistent with a weak interlayer coupling. Moreover, our studies suggest a layer-dependent magnetic phases, showcasing the hallmark thickness dependent physical properties typical of van der Waals crystals. Remarkably, bilayer CrI3 displays suppressed magnetization with a metamagnetic effect, while in trilayer the interlayer ferromagnetism observed in the bulk crystal is restored. Our work creates opportunities for studying magnetism by harnessing the unique features of atomically-thin materials, such as electrical control for realizing magnetoelectronics, and van der Waals engineering for novel interface phenomena.« less

  20. Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Huang, Bevin; Clark, Genevieve; Navarro-Moratalla, Efrén

    Since the celebrated discovery of graphene, the family of two-dimensional (2D) materials has grown to encompass a broad range of electronic properties. Recent additions include spin-valley coupled semiconductors, Ising superconductors that can be tuned into a quantum metal, possible Mott insulators with tunable charge-density waves, and topological semi-metals with edge transport. Despite this progress, there is still no 2D crystal with intrinsic magnetism, which would be useful for many technologies such as sensing, information, and data storage. Theoretically, magnetic order is prohibited in the 2D isotropic Heisenberg model at finite temperatures by the Mermin-Wagner theorem. However, magnetic anisotropy removes thismore » restriction and enables, for instance, the occurrence of 2D Ising ferromagnetism. Here, we use magneto-optical Kerr effect (MOKE) microscopy to demonstrate that monolayer chromium triiodide (CrI 3) is an Ising ferromagnet with out-of-plane spin orientation. Its Curie temperature of 45 K is only slightly lower than the 61 K of the bulk crystal, consistent with a weak interlayer coupling. Moreover, our studies suggest a layer-dependent magnetic phases, showcasing the hallmark thickness dependent physical properties typical of van der Waals crystals. Remarkably, bilayer CrI3 displays suppressed magnetization with a metamagnetic effect, while in trilayer the interlayer ferromagnetism observed in the bulk crystal is restored. Our work creates opportunities for studying magnetism by harnessing the unique features of atomically-thin materials, such as electrical control for realizing magnetoelectronics, and van der Waals engineering for novel interface phenomena.« less

  1. The physics behind Van der Burgh's empirical equation, providing a new predictive equation for salinity intrusion in estuaries

    NASA Astrophysics Data System (ADS)

    Zhang, Zhilin; Savenije, Hubert H. G.

    2017-07-01

    The practical value of the surprisingly simple Van der Burgh equation in predicting saline water intrusion in alluvial estuaries is well documented, but the physical foundation of the equation is still weak. In this paper we provide a connection between the empirical equation and the theoretical literature, leading to a theoretical range of Van der Burgh's coefficient of 1/2 < K < 2/3 for density-driven mixing which falls within the feasible range of 0 < K < 1. In addition, we developed a one-dimensional predictive equation for the dispersion of salinity as a function of local hydraulic parameters that can vary along the estuary axis, including mixing due to tide-driven residual circulation. This type of mixing is relevant in the wider part of alluvial estuaries where preferential ebb and flood channels appear. Subsequently, this dispersion equation is combined with the salt balance equation to obtain a new predictive analytical equation for the longitudinal salinity distribution. Finally, the new equation was tested and applied to a large database of observations in alluvial estuaries, whereby the calibrated K values appeared to correspond well to the theoretical range.

  2. Interlayer coupling effects on Schottky barrier in the arsenene-graphene van der Waals heterostructures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Xia, Congxin, E-mail: xiacongxin@htu.edu.cn; Xue, Bin; Wang, Tianxing

    The electronic characteristics of arsenene-graphene van der Waals (vdW) heterostructures are studied by using first-principles methods. The results show that a linear Dirac-like dispersion relation around the Fermi level can be quite well preserved in the vdW heterostructures. Moreover, the p-type Schottky barrier (0.18 eV) to n-type Schottky barrier (0.31 eV) transition occurs when the interlayer distance increases from 2.8 to 4.5 Å, which indicates that the Schottky barrier can be tuned effectively by the interlayer distance in the vdW heterostructures.

  3. Strain engineering of van der Waals heterostructures.

    PubMed

    Vermeulen, Paul A; Mulder, Jefta; Momand, Jamo; Kooi, Bart J

    2018-01-18

    Modifying the strain state of solids allows control over a plethora of functional properties. The weak interlayer bonding in van der Waals (vdWaals) materials such as graphene, hBN, MoS 2 , and Bi 2 Te 3 might seem to exclude strain engineering, since strain would immediately relax at the vdWaals interfaces. Here we present direct observations of the contrary by showing growth of vdWaals heterostructures with persistent in-plane strains up to 5% and we show that strain relaxation follows a not yet reported process distinctly different from strain relaxation in three-dimensionally bonded (3D) materials. For this, 2D bonded Bi 2 Te 3 -Sb 2 Te 3 and 2D/3D bonded Bi 2 Te 3 -GeTe multilayered films are grown using Pulsed Laser Deposition (PLD) and their structure is monitored in situ using Reflective High Energy Electron Diffraction (RHEED) and post situ analysis is performed using Transmission Electron Microscopy (TEM). Strain relaxation is modeled and found to solely depend on the layer being grown and its initial strain. This insight demonstrates that strain engineering of 2D bonded heterostructures obeys different rules than hold for epitaxial 3D materials and opens the door to precise tuning of the strain state of the individual layers to optimize functional performance of vdWaals heterostructures.

  4. Direction-specific van der Waals attraction between rutile TiO2 nanocrystals

    NASA Astrophysics Data System (ADS)

    Zhang, Xin; He, Yang; Sushko, Maria L.; Liu, Jia; Luo, Langli; De Yoreo, James J.; Mao, Scott X.; Wang, Chongmin; Rosso, Kevin M.

    2017-04-01

    Mutual lattice orientations dictate the types and magnitudes of forces between crystalline particles. When lattice polarizability is anisotropic, the van der Waals dispersion attraction can, in principle, contribute to this direction dependence. We report measurement of this attraction between rutile nanocrystals, as a function of their mutual orientation and surface hydration extent. At tens of nanometers of separation, the attraction is weak and shows no dependence on azimuthal alignment or surface hydration. At separations of approximately one hydration layer, the attraction is strongly dependent on azimuthal alignment and systematically decreases as intervening water density increases. Measured forces closely agree with predictions from Lifshitz theory and show that dispersion forces can generate a torque between particles interacting in solution and between grains in materials.

  5. Long-Range Repulsion Between Spatially Confined van der Waals Dimers

    NASA Astrophysics Data System (ADS)

    Sadhukhan, Mainak; Tkatchenko, Alexandre

    2017-05-01

    It is an undisputed textbook fact that nonretarded van der Waals (vdW) interactions between isotropic dimers are attractive, regardless of the polarizability of the interacting systems or spatial dimensionality. The universality of vdW attraction is attributed to the dipolar coupling between fluctuating electron charge densities. Here, we demonstrate that the long-range interaction between spatially confined vdW dimers becomes repulsive when accounting for the full Coulomb interaction between charge fluctuations. Our analytic results are obtained by using the Coulomb potential as a perturbation over dipole-correlated states for two quantum harmonic oscillators embedded in spaces with reduced dimensionality; however, the long-range repulsion is expected to be a general phenomenon for spatially confined quantum systems. We suggest optical experiments to test our predictions, analyze their relevance in the context of intermolecular interactions in nanoscale environments, and rationalize the recent observation of anomalously strong screening of the lateral vdW interactions between aromatic hydrocarbons adsorbed on metal surfaces.

  6. Density, structure, and dynamics of water: The effect of van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Wang, Jue; Román-Pérez, G.; Soler, Jose M.; Artacho, Emilio; Fernández-Serra, M.-V.

    2011-01-01

    It is known that ab initio molecular dynamics (AIMD) simulations of liquid water at ambient conditions, based on the generalized gradient approximation (GGA) to density functional theory (DFT), with commonly used functionals fail to produce structural and diffusive properties in reasonable agreement with experiment. This is true for canonical, constant temperature simulations where the density of the liquid is fixed to the experimental density. The equilibrium density, at ambient conditions, of DFT water has recently been shown by Schmidt et al. [J. Phys. Chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van der Waals (vdW) interactions. In this contribution we present a DFT-AIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.

  7. Use of Two-Body Correlated Basis Functions with van der Waals Interaction to Study the Shape-Independent Approximation for a Large Number of Trapped Interacting Bosons

    NASA Astrophysics Data System (ADS)

    Lekala, M. L.; Chakrabarti, B.; Das, T. K.; Rampho, G. J.; Sofianos, S. A.; Adam, R. M.; Haldar, S. K.

    2017-05-01

    We study the ground-state and the low-lying excitations of a trapped Bose gas in an isotropic harmonic potential for very small (˜ 3) to very large (˜ 10^7) particle numbers. We use the two-body correlated basis functions and the shape-dependent van der Waals interaction in our many-body calculations. We present an exhaustive study of the effect of inter-atomic correlations and the accuracy of the mean-field equations considering a wide range of particle numbers. We calculate the ground-state energy and the one-body density for different values of the van der Waals parameter C6. We compare our results with those of the modified Gross-Pitaevskii results, the correlated Hartree hypernetted-chain equations (which also utilize the two-body correlated basis functions), as well as of the diffusion Monte Carlo for hard sphere interactions. We observe the effect of the attractive tail of the van der Waals potential in the calculations of the one-body density over the truly repulsive zero-range potential as used in the Gross-Pitaevskii equation and discuss the finite-size effects. We also present the low-lying collective excitations which are well described by a hydrodynamic model in the large particle limit.

  8. Van der Waals epitaxial growth and optoelectronics of large-scale WSe2/SnS2 vertical bilayer p-n junctions.

    PubMed

    Yang, Tiefeng; Zheng, Biyuan; Wang, Zhen; Xu, Tao; Pan, Chen; Zou, Juan; Zhang, Xuehong; Qi, Zhaoyang; Liu, Hongjun; Feng, Yexin; Hu, Weida; Miao, Feng; Sun, Litao; Duan, Xiangfeng; Pan, Anlian

    2017-12-04

    High-quality two-dimensional atomic layered p-n heterostructures are essential for high-performance integrated optoelectronics. The studies to date have been largely limited to exfoliated and restacked flakes, and the controlled growth of such heterostructures remains a significant challenge. Here we report the direct van der Waals epitaxial growth of large-scale WSe 2 /SnS 2 vertical bilayer p-n junctions on SiO 2 /Si substrates, with the lateral sizes reaching up to millimeter scale. Multi-electrode field-effect transistors have been integrated on a single heterostructure bilayer. Electrical transport measurements indicate that the field-effect transistors of the junction show an ultra-low off-state leakage current of 10 -14 A and a highest on-off ratio of up to 10 7 . Optoelectronic characterizations show prominent photoresponse, with a fast response time of 500 μs, faster than all the directly grown vertical 2D heterostructures. The direct growth of high-quality van der Waals junctions marks an important step toward high-performance integrated optoelectronic devices and systems.

  9. Enhanced van der Waals epitaxy via electron transfer enabled interfacial dative bond formation

    DOE PAGES

    Xie, Weiyu; Lu, Toh -Ming; Wang, Gwo -Ching; ...

    2017-11-14

    Enhanced van der Waals (vdW) epitaxy of semiconductors on a layered vdW substrate is identified as the formation of dative bonds. For example, despite that NbSe 2 is a vdW layeredmaterial, first-principles calculations reveal that the bond strength at a CdTe-NbSe 2 interface is five times as large as that of vdW interactions at a CdTe-graphene interface. Finally, the unconventional chemistry here is enabled by an effective net electron transfer from Cd dangling-bond states at a CdTe surface to metallic nonbonding NbSe 2 states, which is a necessary condition to activate the Cd for enhanced binding with Se.

  10. Enhanced van der Waals epitaxy via electron transfer enabled interfacial dative bond formation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Xie, Weiyu; Lu, Toh -Ming; Wang, Gwo -Ching

    Enhanced van der Waals (vdW) epitaxy of semiconductors on a layered vdW substrate is identified as the formation of dative bonds. For example, despite that NbSe 2 is a vdW layeredmaterial, first-principles calculations reveal that the bond strength at a CdTe-NbSe 2 interface is five times as large as that of vdW interactions at a CdTe-graphene interface. Finally, the unconventional chemistry here is enabled by an effective net electron transfer from Cd dangling-bond states at a CdTe surface to metallic nonbonding NbSe 2 states, which is a necessary condition to activate the Cd for enhanced binding with Se.

  11. Thioarsenides: A case for long-range Lewis acid-base-directed van der Waals interactions

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Gibbs, Gerald V.; Wallace, Adam F.; Downs, R. T.

    2011-04-01

    Electron density distributions, bond paths, Laplacian and local energy density properties have been calculated for a number of As4Sn (n = 3,4,5) thioarsenide molecular crystals. On the basis of the distributions, the intramolecular As-S and As-As interactions classify as shared bonded interactions and the intermolecular As-S, As-As and S-S interactions classify as closed-shell van der Waals bonded interactions. The bulk of the intermolecular As-S bond paths link regions of locally concentrated electron density (Lewis base regions) with aligned regions of locally depleted electron density (Lewis acid regions) on adjacent molecules. The paths are comparable with intermolecular paths reported for severalmore » other molecular crystals that link aligned Lewis base and acid regions in a key-lock fashion, interactions that classified as long range Lewis acid-base directed van der Waals interactions. As the bulk of the intermolecular As-S bond paths (~70%) link Lewis acid-base regions on adjacent molecules, it appears that molecules adopt an arrangement that maximizes the number of As-S Lewis acid-base intermolecular bonded interactions. The maximization of the number of Lewis acid-base interactions appears to be connected with the close-packed array adopted by molecules: distorted cubic close-packed arrays are adopted for alacránite, pararealgar, uzonite, realgar and β-AsS and the distorted hexagonal close-packed arrays adopted by α- and β-dimorphite. A growth mechanism is proposed for thioarsenide molecular crystals from aqueous species that maximizes the number of long range Lewis acid-base vdW As-S bonded interactions with the resulting directed bond paths structuralizing the molecules as a molecular crystal.« less

  12. De Ontwikkeling van een PBPK Model voor VX; Stand van Zaken V013-813 en 207C (The Development of a PBPK Model for VX: Status Report)

    DTIC Science & Technology

    2006-02-01

    ing. H.C. Trap, dr. ir. M.J. van der werd zes maal gesproken over de Schans, ing. L.F. Chau, B.). Lander, invulling en de voortgang van het I.A. Cordia ...dr. ir. M.J. van der Schans, ing. L.F. Chau, J.P. Oostdijk, B.J. Lander, l.A. Cordia 25 TNO Defensie en Veiligheid, vestiging Rijswijk, Marketing en

  13. The generalized van der Waals theory of pure fluids and mixtures: Annual report for September 1985 to November 1986

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sandler, S.I.

    1986-01-01

    The objective of the work is to use the generalized van der Waals theory, as derived earlier (''The Generalized van der Waals Partition Function I. Basic Theory'' by S.I. Sandler, Fluid Phase Equilibria 19, 233 (1985)) to: (1) understand the molecular level assumptions inherent in current thermodynamic models; (2) use theory and computer simulation studies to test these assumptions; and (3) develop new, improved thermodynamic models based on better molecular level assumptions. From such a fundamental study, thermodynamic models will be developed that will be applicable to mixtures of molecules of widely different size and functionality, as occurs in themore » processing of heavy oils, coal liquids and other synthetic fuels. An important aspect of our work is to reduce our fundamental theoretical developments to engineering practice through extensive testing and evaluation with experimental data on real mixtures. During the first year of this project important progress was made in the areas specified in the original proposal, as well as several subsidiary areas identified as the work progressed. Some of this work has been written up and submitted for publication. Manuscripts acknowledging DOE support, together with a very brief description, are listed herein.« less

  14. The effect of the London-van der Waals dispersion force on interline heat transfer

    NASA Technical Reports Server (NTRS)

    Wayner, P. C., Jr.

    1978-01-01

    A theoretical procedure to determine the heat transfer characteristics of the interline region (junction of liquid-solid-vapor) from the macroscopic optical and thermophysical properties of the system is outlined. The analysis is based on the premise that the interline transport processes are controlled by the London-van der Waals dispersion force between condensed phases (solid and liquid). Numerical values of the dispersion constant are presented. The procedure is used to compare the relative size of the interline heat sink of various systems using a constant heat flux mode. This solution demonstrates the importance of the interline heat flow number, which is evaluated for various systems.

  15. Direction-specific van der Waals attraction between rutile TiO2 nanocrystals.

    PubMed

    Zhang, Xin; He, Yang; Sushko, Maria L; Liu, Jia; Luo, Langli; De Yoreo, James J; Mao, Scott X; Wang, Chongmin; Rosso, Kevin M

    2017-04-28

    Mutual lattice orientations dictate the types and magnitudes of forces between crystalline particles. When lattice polarizability is anisotropic, the van der Waals dispersion attraction can, in principle, contribute to this direction dependence. We report measurement of this attraction between rutile nanocrystals, as a function of their mutual orientation and surface hydration extent. At tens of nanometers of separation, the attraction is weak and shows no dependence on azimuthal alignment or surface hydration. At separations of approximately one hydration layer, the attraction is strongly dependent on azimuthal alignment and systematically decreases as intervening water density increases. Measured forces closely agree with predictions from Lifshitz theory and show that dispersion forces can generate a torque between particles interacting in solution and between grains in materials. Copyright © 2017, American Association for the Advancement of Science.

  16. Direction-specific van der Waals attraction between rutile TiO 2 nanocrystals

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhang, Xin; He, Yang; Sushko, Maria L.

    Mutual lattice orientations dictate the types and magnitudes of forces between crystalline particles. When lattice polarizability is anisotropic, the van der Waals dispersion attraction can, in principle, contribute to this direction dependence. Here we report direct measurement of this attraction between rutile nanocrystals, as a function of their mutual orientation and surface hydration extent. At tens of nanometers of separation the attraction is weak and shows no dependence on azimuthal alignment nor surface hydration. At separations of approximately one hydration layer the attraction is strongly dependent on azimuthal alignment, and systematically decreases as intervening water density increases. Measured forces aremore » in close agreement with predictions from Lifshitz theory, and show that dispersion forces are capable of generating a torque between particles interacting in solution and between grains in materials.« less

  17. The relationship between crystal structure and methyl and t-butyl group dynamics in van der Waals organic solids

    NASA Astrophysics Data System (ADS)

    Beckmann, Peter A.; Paty, Carol; Allocco, Elizabeth; Herd, Maria; Kuranz, Carolyn; Rheingold, Arnold L.

    2004-03-01

    We report x-ray diffractometry in a single crystal of 2-t-butyl-4-methylphenol (TMP) and low-frequency solid state nuclear magnetic resonance (NMR) proton relaxometry in a polycrystalline sample of TMP. The x-ray data show TMP to have a monoclinic, P21/c, structure with eight molecules per unit cell and two crystallographically inequivalent t-butyl group (C(CH3)3) sites. The proton spin-lattice relaxation rates were measured between 90 and 310 K at NMR frequencies of 8.50, 22.5, and 53.0 MHz. The relaxometry data is fitted with two models characterizing the dynamics of the t-butyl groups and their constituent methyl groups, both of which are consistent with the determined x-ray structure. In addition to presenting results for TMP, we review previously reported x-ray diffractometry and low-frequency NMR relaxometry in two other van der Waals solids which have a simpler structure. In both cases, a unique model for the reorientational dynamics was found. Finally, we review a similar previously reported analysis in a van der Waals solid with a very complex structure in which case fitting the NMR relaxometry requires very many parameters and serves mainly as a flag for a careful x-ray diffraction study.

  18. Efficient Carrier-to-Exciton Conversion in Field Emission Tunnel Diodes Based on MIS-Type van der Waals Heterostack.

    PubMed

    Wang, Shunfeng; Wang, Junyong; Zhao, Weijie; Giustiniano, Francesco; Chu, Leiqiang; Verzhbitskiy, Ivan; Zhou Yong, Justin; Eda, Goki

    2017-08-09

    We report on efficient carrier-to-exciton conversion and planar electroluminescence from tunnel diodes based on a metal-insulator-semiconductor (MIS) van der Waals heterostack consisting of few-layer graphene (FLG), hexagonal boron nitride (hBN), and monolayer tungsten disulfide (WS 2 ). These devices exhibit excitonic electroluminescence with extremely low threshold current density of a few pA·μm -2 , which is several orders of magnitude lower compared to the previously reported values for the best planar EL devices. Using a reference dye, we estimate the EL quantum efficiency to be ∼1% at low current density limit, which is of the same order of magnitude as photoluminescence quantum yield at the equivalent excitation rate. Our observations reveal that the efficiency of our devices is not limited by carrier-to-exciton conversion efficiency but by the inherent exciton-to-photon yield of the material. The device characteristics indicate that the light emission is triggered by injection of hot minority carriers (holes) to n-doped WS 2 by Fowler-Nordheim tunneling and that hBN serves as an efficient hole-transport and electron-blocking layer. Our findings offer insight into the intelligent design of van der Waals heterostructures and avenues for realizing efficient excitonic devices.

  19. Probing interlayer interactions in WS2 -graphene van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Chung, Ting Fung; Yuan, Long; Huang, Libai; Chen, Yong P.

    Two-dimensional crystals based van der Waals coupled heterostructures are of interest owing to their potential applications for flexible and transparent electronics and optoelectronics. The interaction between the 2D layered crystals at the interfaces of these heterostructures is crucial in determining the overall performance and is strongly affected by contamination and interfacial strain. We have fabricated heterostructures consisting of atomically thin exfoliated WS2 and chemical-vapor-deposited (CVD) graphene, and studied the interaction and coupling between the WS2 and graphene using atomic force microscopy (AFM), Raman spectroscopy and femtosecond transient absorption measurement (TAM). Information from Raman-active phonon modes allows us to estimate charge doping in graphene and interfacial strain on the crystals. Spatial imaging probed by TAM can be correlated to the heterostructure surface morphology measured by AFM and Raman maps of graphene and WS2, showing how the interlayer coupling alters exciton decay dynamics quantitatively.

  20. Critical lines for an unequal size of molecules in a binary gas-liquid mixture around the van Laar point using the combination of the Tompa model and the van der Waals equation.

    PubMed

    Gençaslan, Mustafa; Keskin, Mustafa

    2012-02-14

    We combine the modified Tompa model with the van der Waals equation to study critical lines for an unequal size of molecules in a binary gas-liquid mixture around the van Laar point. The van Laar point is coined by Meijer and it is the only point at which the mathematical double point curve is stable. It is the intersection of the tricritical point and the double critical end point. We calculate the critical lines as a function of χ(1) and χ(2), the density of type I molecules and the density of type II molecules for various values of the system parameters; hence the global phase diagrams are presented and discussed in the density-density plane. We also investigate the connectivity of critical lines at the van Laar point and its vicinity and discuss these connections according to the Scott and van Konynenburg classifications. It is also found that the critical lines and phase behavior are extremely sensitive to small modifications in the system parameters. © 2012 American Institute of Physics

  1. Application of Van Der Waals Density Functional Theory to Study Physical Properties of Energetic Materials

    NASA Astrophysics Data System (ADS)

    Conroy, M. W.; Budzevich, M. M.; Lin, Y.; Oleynik, I. I.; White, C. T.

    2009-12-01

    An empirical correction to account for van der Waals interactions based on the work of Neumann and Perrin [J. Phys. Chem. B 109, 15531 (2005)] was applied to density functional theory calculations of energetic molecular crystals. The calculated equilibrium unit-cell volumes of FOX-7, β-HMX, solid nitromethane, PETN-I, α-RDX, and TATB show a significant improvement in the agreement with experimental results. Hydrostatic-compression simulations of β-HMX, PETN-I, and α-RDX were also performed. The isothermal equations of state calculated from the results show increased agreement with experiment in the pressure intervals studied.

  2. Thermally programmable gas storage and release in single crystals of an organic van der Waals host.

    PubMed

    Enright, Gary D; Udachin, Konstantin A; Moudrakovski, Igor L; Ripmeester, John A

    2003-08-20

    A single crystal of a low density form of guest-free p-tert-butylcalix[4]arene can take up and release small guest molecules by controlling the temperature and pressure without changing the structure. Using NMR spectroscopy with flowing hyperpolarized xenon, we have shown that at room temperature access of xenon to the pore system is difficult, whereas it is relatively easy at 100 degrees C. There are good prospects for simple van der Waals materials such as the title material to be used as programmable zeolite mimics.

  3. A bi-stable nanoelectromechanical non-volatile memory based on van der Waals force

    NASA Astrophysics Data System (ADS)

    Soon, Bo Woon; Jiaqiang Ng, Eldwin; Qian, You; Singh, Navab; Julius Tsai, Minglin; Lee, Chengkuo

    2013-07-01

    By using complementary-metal-oxide-semiconductor processes, a silicon based bi-stable nanoelectromechanical non-volatile memory is fabricated and characterized. The main feature of this device is an 80 nm wide and 3 μm high silicon nanofin (SiNF) of a high aspect ratio (1:35). The switching mechanism is realized by electrostatic actuation between two lateral electrodes, i.e., terminals. Bi-stable hysteresis behavior is demonstrated when the SiNF maintains its contact to one of the two terminals by leveraging on van der Waals force even after voltage bias is turned off. The compelling results indicate that this design is promising for realization of high density non-volatile memory application due to its nano-scale footprint and zero on-hold power consumption.

  4. Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings

    NASA Astrophysics Data System (ADS)

    Azadi, Sam; Kühne, T. D.

    2018-05-01

    The magnitude of finite-size effects and Coulomb interactions in quantum Monte Carlo simulations of van der Waals interactions between weakly bonded benzene molecules are investigated. To that extent, two trial wave functions of the Slater-Jastrow and Backflow-Slater-Jastrow types are employed to calculate the energy-volume equation of state. We assess the impact of the backflow coordinate transformation on the nonlocal correlation energy. We found that the effect of finite-size errors in quantum Monte Carlo calculations on energy differences is particularly large and may even be more important than the employed trial wave function. In addition to the cohesive energy, the singlet excitonic energy gap and the energy gap renormalization of crystalline benzene at different densities are computed.

  5. The Average IQ of Sub-Saharan Africans Assessed by the Progressive Matrices: A Reply to Wicherts, Dolan, Carlson & van der Maas

    ERIC Educational Resources Information Center

    Lynn, Richard

    2010-01-01

    Wicherts, Dolan, Carlson & van der Maas (WDCM) (2010) contend that the average IQ in sub-Saharan Africa is about 76 in relation to a British mean of 100 and sd of 15. This result is achieved by including many studies of unrepresentative elite samples. Studies of acceptably representative samples indicate a sub-Saharan Africa IQ of…

  6. Thermionic Energy Conversion Based on Graphene van der Waals Heterostructures

    PubMed Central

    Liang, Shi-Jun; Liu, Bo; Hu, Wei; Zhou, Kun; Ang, L. K.

    2017-01-01

    Seeking for thermoelectric (TE) materials with high figure of merit (or ZT), which can directly converts low-grade wasted heat (400 to 500 K) into electricity, has been a big challenge. Inspired by the concept of multilayer thermionic devices, we propose and design a solid-state thermionic devices (as a power generator or a refrigerator) in using van der Waals (vdW) heterostructure sandwiched between two graphene electrodes, to achieve high energy conversion efficiency in the temperature range of 400 to 500 K. The vdW heterostructure is composed of suitable multiple layers of transition metal dichalcogenides (TMDs), such as MoS2, MoSe2, WS2 and WSe2. From our calculations, WSe2 and MoSe2 are identified as two ideal TMDs (using the reported experimental material’s properties), which can harvest waste heat at 400 K with efficiencies about 7% to 8%. To our best knowledge, this design is the first in combining the advantages of graphene electrodes and TMDs to function as a thermionic-based device. PMID:28387363

  7. Vertical dielectric screening of few-layer van der Waals semiconductors.

    PubMed

    Koo, Jahyun; Gao, Shiyuan; Lee, Hoonkyung; Yang, Li

    2017-10-05

    Vertical dielectric screening is a fundamental parameter of few-layer van der Waals two-dimensional (2D) semiconductors. However, unlike the widely-accepted wisdom claiming that the vertical dielectric screening is sensitive to the thickness, our first-principles calculation based on the linear response theory (within the weak field limit) reveals that this screening is independent of the thickness and, in fact, it is the same as the corresponding bulk value. This conclusion is verified in a wide range of 2D paraelectric semiconductors, covering narrow-gap ones and wide-gap ones with different crystal symmetries, providing an efficient and reliable way to calculate and predict static dielectric screening of reduced-dimensional materials. Employing this conclusion, we satisfactorily explain the tunable band gap in gated 2D semiconductors. We further propose to engineer the vertical dielectric screening by changing the interlayer distance via vertical pressure or hybrid structures. Our predicted vertical dielectric screening can substantially simplify the understanding of a wide range of measurements and it is crucial for designing 2D functional devices.

  8. A variation-perturbation method for atomic and molecular interactions. I - Theory. II - The interaction potential and van der Waals molecule for Ne-HF

    NASA Astrophysics Data System (ADS)

    Gallup, G. A.; Gerratt, J.

    1985-09-01

    The van der Waals energy between the two parts of a system is a very small fraction of the total electronic energy. In such cases, calculations have been based on perturbation theory. However, such an approach involves certain difficulties. For this reason, van der Waals energies have also been directly calculated from total energies. But such a method has definite limitations as to the size of systems which can be treated, and recently ab initio calculations have been combined with damped semiempirical long-range dispersion potentials to treat larger systems. In this procedure, large basis set superposition errors occur, which must be removed by the counterpoise method. The present investigation is concerned with an approach which is intermediate between the previously considered procedures. The first step in the new approach involves a variational calculation based upon valence bond functions. The procedure includes also the optimization of excited orbitals, and an approximation of atomic integrals and Hamiltonian matrix elements.

  9. Communication: Multiple-property-based diabatization for open-shell van der Waals molecules

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Karman, Tijs; Avoird, Ad van der; Groenenboom, Gerrit C., E-mail: gerritg@theochem.ru.nl

    2016-03-28

    We derive a new multiple-property-based diabatization algorithm. The transformation between adiabatic and diabatic representations is determined by requiring a set of properties in both representations to be related by a similarity transformation. This set of properties is determined in the adiabatic representation by rigorous electronic structure calculations. In the diabatic representation, the same properties are determined using model diabatic states defined as products of undistorted monomer wave functions. This diabatic model is generally applicable to van der Waals molecules in arbitrary electronic states. Application to locating seams of conical intersections and collisional transfer of electronic excitation energy is demonstrated formore » O{sub 2} − O{sub 2} in low-lying excited states. Property-based diabatization for this test system included all components of the electric quadrupole tensor, orbital angular momentum, and spin-orbit coupling.« less

  10. Probing the Interlayer Exciton Physics in a MoS2/MoSe2/MoS2 van der Waals Heterostructure.

    PubMed

    Baranowski, M; Surrente, A; Klopotowski, L; Urban, J M; Zhang, N; Maude, D K; Wiwatowski, K; Mackowski, S; Kung, Y C; Dumcenco, D; Kis, A; Plochocka, P

    2017-10-11

    Stacking atomic monolayers of semiconducting transition metal dichalcogenides (TMDs) has emerged as an effective way to engineer their properties. In principle, the staggered band alignment of TMD heterostructures should result in the formation of interlayer excitons with long lifetimes and robust valley polarization. However, these features have been observed simultaneously only in MoSe 2 /WSe 2 heterostructures. Here we report on the observation of long-lived interlayer exciton emission in a MoS 2 /MoSe 2 /MoS 2 trilayer van der Waals heterostructure. The interlayer nature of the observed transition is confirmed by photoluminescence spectroscopy, as well as by analyzing the temporal, excitation power, and temperature dependence of the interlayer emission peak. The observed complex photoluminescence dynamics suggests the presence of quasi-degenerate momentum-direct and momentum-indirect bandgaps. We show that circularly polarized optical pumping results in long-lived valley polarization of interlayer exciton. Intriguingly, the interlayer exciton photoluminescence has helicity opposite to the excitation. Our results show that through a careful choice of the TMDs forming the van der Waals heterostructure it is possible to control the circular polarization of the interlayer exciton emission.

  11. Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface.

    PubMed

    Zheng, Qijing; Saidi, Wissam A; Xie, Yu; Lan, Zhenggang; Prezhdo, Oleg V; Petek, Hrvoje; Zhao, Jin

    2017-10-11

    The van der Waals (vdW) interfaces of two-dimensional (2D) semiconductor are central to new device concepts and emerging technologies in light-electricity transduction where the efficient charge separation is a key factor. Contrary to general expectation, efficient electron-hole separation can occur in vertically stacked transition-metal dichalcogenide heterostructure bilayers through ultrafast charge transfer between the neighboring layers despite their weak vdW bonding. In this report, we show by ab initio nonadiabatic molecular dynamics calculations, that instead of direct tunneling, the ultrafast interlayer hole transfer is strongly promoted by an adiabatic mechanism through phonon excitation occurring on 20 fs, which is in good agreement with the experiment. The atomic level picture of the phonon-assisted ultrafast mechanism revealed in our study is valuable both for the fundamental understanding of ultrafast charge carrier dynamics at vdW heterointerfaces as well as for the design of novel quasi-2D devices for optoelectronic and photovoltaic applications.

  12. Explosive death of conjugate coupled Van der Pol oscillators on networks

    NASA Astrophysics Data System (ADS)

    Zhao, Nannan; Sun, Zhongkui; Yang, Xiaoli; Xu, Wei

    2018-06-01

    Explosive death phenomenon has been gradually gaining attention of researchers due to the research boom of explosive synchronization, and it has been observed recently for the identical or nonidentical coupled systems in all-to-all network. In this work, we investigate the emergence of explosive death in networked Van der Pol (VdP) oscillators with conjugate variables coupling. It is demonstrated that the network structures play a crucial role in identifying the types of explosive death behaviors. We also observe that the damping coefficient of the VdP system not only can determine whether the explosive death state is generated but also can adjust the forward transition point. We further show that the backward transition point is independent of the network topologies and the damping coefficient, which is well confirmed by theoretical analysis. Our results reveal the generality of explosive death phenomenon in different network topologies and are propitious to promote a better comprehension for the oscillation quenching behaviors.

  13. Effective elastic properties of a van der Waals molecular monolayer at a metal surface

    NASA Astrophysics Data System (ADS)

    Sun, Dezheng; Kim, Dae-Ho; Le, Duy; Borck, Øyvind; Berland, Kristian; Kim, Kwangmoo; Lu, Wenhao; Zhu, Yeming; Luo, Miaomiao; Wyrick, Jonathan; Cheng, Zhihai; Einstein, T. L.; Rahman, Talat S.; Hyldgaard, Per; Bartels, Ludwig

    2010-11-01

    Adsorbing anthracene on a Cu(111) surface results in a wide range of complex and intriguing superstructures spanning a coverage range from 1 per 17 to 1 per 15 substrate atoms. In accompanying first-principles density-functional theory calculations we show the essential role of van der Waals interactions in estimating the variation in anthracene adsorption energy and height across the sample. We can thereby evaluate the compression of the anthracene film in terms of continuum elastic properties, which results in an effective Young’s modulus of 1.5 GPa and a Poisson ratio ≈0.1 . These values suggest interpretation of the molecular monolayer as a porous material—in marked congruence with our microscopic observations.

  14. MATE (Mentale Aspecten van Team Effectiviteit) (MATE (Mental Aspects of Team Effectiveness))

    DTIC Science & Technology

    2008-05-01

    0 Auteur (s) drs. J.P. van Meer drs. MI. 1 ’ IIart0 drs. 1. van der 16. Rubricering rapport Ongerubriceerd Vastgesteld door Ikol drs. L.A. de Vos...team Auteur (s) Teamntraining drs. J.P. van Meer drs. M.H.E. I Hart Programmanummer Projectnummer drs. 1. van der Beijl V406 015.34095 Rubricering...Murphy & Cleveland (1995) geven inzicht in de tearngedragingen die meetbaar zijn en de theorie over Shared Mental Models (Espevik et al, 2006) laat zien

  15. The potential for fast van der Waals computations for layered materials using a Lifshitz model

    NASA Astrophysics Data System (ADS)

    Zhou, Yao; Pellouchoud, Lenson A.; Reed, Evan J.

    2017-06-01

    Computation of the van der Waals (vdW) interactions plays a crucial role in the study of layered materials. The adiabatic-connection fluctuation-dissipation theorem within random phase approximation (ACFDT-RPA) has been empirically reported to be the most accurate of commonly used methods, but it is limited to small systems due to its computational complexity. Without a computationally tractable vdW correction, fictitious strains are often introduced in the study of multilayer heterostructures, which, we find, can change the vdW binding energy by as much as 15%. In this work, we employed for the first time a defined Lifshitz model to provide the vdW potentials for a spectrum of layered materials orders of magnitude faster than the ACFDT-RPA for representative layered material structures. We find that a suitably defined Lifshitz model gives the correlation component of the binding energy to within 8-20% of the ACFDT-RPA calculations for a variety of layered heterostructures. Using this fast Lifshitz model, we studied the vdW binding properties of 210 three-layered heterostructures. Our results demonstrate that the three-body vdW effects are generally small (10% of the binding energy) in layered materials for most cases, and that non-negligible second-nearest neighbor layer interaction and three-body effects are observed for only those cases in which the middle layer is atomically thin (e.g. BN or graphene). We find that there is potential for particular combinations of stacked layers to exhibit repulsive three-body van der Waals effects, although these effects are likely to be much smaller than two-body effects.

  16. Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Peng, Haowei; Yang, Zeng-Hui; Perdew, John P.

    A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from r VV 10 , the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCAN + r VV 10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies andmore » lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.« less

  17. Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

    DOE PAGES

    Peng, Haowei; Yang, Zeng-Hui; Perdew, John P.; ...

    2016-10-12

    A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from r VV 10 , the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCAN + r VV 10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies andmore » lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.« less

  18. Some new exact solitary wave solutions of the van der Waals model arising in nature

    NASA Astrophysics Data System (ADS)

    Bibi, Sadaf; Ahmed, Naveed; Khan, Umar; Mohyud-Din, Syed Tauseef

    2018-06-01

    This work proposes two well-known methods, namely, Exponential rational function method (ERFM) and Generalized Kudryashov method (GKM) to seek new exact solutions of the van der Waals normal form for the fluidized granular matter, linked with natural phenomena and industrial applications. New soliton solutions such as kink, periodic and solitary wave solutions are established coupled with 2D and 3D graphical patterns for clarity of physical features. Our comparison reveals that the said methods excel several existing methods. The worked-out solutions show that the suggested methods are simple and reliable as compared to many other approaches which tackle nonlinear equations stemming from applied sciences.

  19. Effects of van der Waals interaction and electric field on the electronic structure of bilayer MoS2.

    PubMed

    Xiao, Jin; Long, Mengqiu; Li, Xinmei; Zhang, Qingtian; Xu, Hui; Chan, K S

    2014-10-08

    The modification of the electronic structure of bilayer MoS2 by an external electric field can have potential applications in optoelectronics and valleytronics. Nevertheless, the underlying physical mechanism is not clearly understood, especially the effects of the van der Waals interaction. In this study, the spin orbit-coupled electronic structure of bilayer MoS2 has been investigated using the first-principle density functional theory. We find that the van der Waals interaction as well as the interlayer distance has significant effects on the band structure. When the interlayer distance of bilayer MoS2 increases from 0.614 nm to 0.71 nm, the indirect gap between the Γ and Λ points increases from 1.25 eV to 1.70 eV. Meanwhile, the energy gap of bilayer MoS2 transforms from an indirect one to a direct one. An external electric field can shift down (up) the energy bands of the bottom (top) MoS2 layer and also breaks the inversion symmetry of bilayer MoS2. As a result, the electric field can affect the band gaps, the spin-orbit interaction and splits the valance bands into two groups. The present study can help us understand more about the electronic structures of MoS2 materials for potential applications in electronics and optoelectronics.

  20. Surface and interface of epitaxial CdTe film on CdS buffered van der Waals mica substrate

    NASA Astrophysics Data System (ADS)

    Yang, Y.-B.; Seewald, L.; Mohanty, Dibyajyoti; Wang, Y.; Zhang, L. H.; Kisslinger, K.; Xie, Weiyu; Shi, J.; Bhat, I.; Zhang, Shengbai; Lu, T.-M.; Wang, G.-C.

    2017-08-01

    Single crystal CdTe films are desirable for optoelectronic device applications. An important strategy of creating films with high crystallinity is through epitaxial growth on a proper single crystal substrate. We report the metalorganic chemical vapor deposition of epitaxial CdTe films on the CdS/mica substrate. The epitaxial CdS film was grown on a mica surface by thermal evaporation. Due to the weak van der Waals forces, epitaxy is achieved despite the very large interface lattice mismatch between CdS and mica (∼21-55%). The surface morphology of mica, CdS and CdTe were quantified by atomic force microscopy. The near surface structures, orientations and texture of CdTe and CdS films were characterized by the unique reflection high-energy electron diffraction surface pole figure technique. The interfaces of CdTe and CdS films and mica were characterized by X-ray pole figure technique and transmission electron microscopy. The out-of-plane and in-plane epitaxy of the heteroepitaxial films stack are determined to be CdTe(111)//CdS(0001)//mica(001) and [1 bar2 1 bar]CdTe//[ 1 bar100]CdS//[010]mica, respectively. The measured photoluminescence (PL), time resolved PL, photoresponse, and Hall mobility of the CdTe/CdS/mica indicate quality films. The use of van der Waals surface to grow epitaxial CdTe/CdS films offers an alternative strategy towards infrared imaging and solar cell applications.

  1. Precise, Self-Limited Epitaxy of Ultrathin Organic Semiconductors and Heterojunctions Tailored by van der Waals Interactions.

    PubMed

    Wu, Bing; Zhao, Yinghe; Nan, Haiyan; Yang, Ziyi; Zhang, Yuhan; Zhao, Huijuan; He, Daowei; Jiang, Zonglin; Liu, Xiaolong; Li, Yun; Shi, Yi; Ni, Zhenhua; Wang, Jinlan; Xu, Jian-Bin; Wang, Xinran

    2016-06-08

    Precise assembly of semiconductor heterojunctions is the key to realize many optoelectronic devices. By exploiting the strong and tunable van der Waals (vdW) forces between graphene and organic small molecules, we demonstrate layer-by-layer epitaxy of ultrathin organic semiconductors and heterostructures with unprecedented precision with well-defined number of layers and self-limited characteristics. We further demonstrate organic p-n heterojunctions with molecularly flat interface, which exhibit excellent rectifying behavior and photovoltaic responses. The self-limited organic molecular beam epitaxy (SLOMBE) is generically applicable for many layered small-molecule semiconductors and may lead to advanced organic optoelectronic devices beyond bulk heterojunctions.

  2. Van der Waals corrected DFT study of adsorption of groups VA and VIA hydrides on graphene monoxide

    NASA Astrophysics Data System (ADS)

    Notash, M. Yaghoobi; Ebrahimzadeh, A. Rastkar

    2016-06-01

    Adsorption properties of H2O, H2S, NH3 and PH3 on graphene monoxide (GMO) nano flack are investigated using density functional theory (DFT). Calculations were carried out by van der Waals correction and general gradient approximation. The adsorption energies and charge transfer between species are obtained and discussed for the considered positions of adsorbate molecules. Charge transfer analysis show that the gas molecules act as an electron acceptor in all cases. The analysis of the adsorption energies suggest GMO can be a good candidate for the adsorption of these molecules.

  3. Van der Waals heterostructure of phosphorene and graphene: tuning the Schottky barrier and doping by electrostatic gating.

    PubMed

    Padilha, J E; Fazzio, A; da Silva, Antônio J R

    2015-02-13

    In this Letter, we study the structural and electronic properties of single-layer and bilayer phosphorene with graphene. We show that both the properties of graphene and phosphorene are preserved in the composed heterostructure. We also show that via the application of a perpendicular electric field, it is possible to tune the position of the band structure of phosphorene with respect to that of graphene. This leads to control of the Schottky barrier height and doping of phosphorene, which are important features in the design of new devices based on van der Waals heterostructures.

  4. Tuning electronic transport in epitaxial graphene-based van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Lin, Yu-Chuan; Li, Jun; de La Barrera, Sergio C.; Eichfeld, Sarah M.; Nie, Yifan; Addou, Rafik; Mende, Patrick C.; Wallace, Robert M.; Cho, Kyeongjae; Feenstra, Randall M.; Robinson, Joshua A.

    2016-04-01

    Two-dimensional tungsten diselenide (WSe2) has been used as a component in atomically thin photovoltaic devices, field effect transistors, and tunneling diodes in tandem with graphene. In some applications it is necessary to achieve efficient charge transport across the interface of layered WSe2-graphene, a semiconductor to semimetal junction with a van der Waals (vdW) gap. In such cases, band alignment engineering is required to ensure a low-resistance, ohmic contact. In this work, we investigate the impact of graphene electronic properties on the transport at the WSe2-graphene interface. Electrical transport measurements reveal a lower resistance between WSe2 and fully hydrogenated epitaxial graphene (EGFH) compared to WSe2 grown on partially hydrogenated epitaxial graphene (EGPH). Using low-energy electron microscopy and reflectivity on these samples, we extract the work function difference between the WSe2 and graphene and employ a charge transfer model to determine the WSe2 carrier density in both cases. The results indicate that WSe2-EGFH displays ohmic behavior at small biases due to a large hole density in the WSe2, whereas WSe2-EGPH forms a Schottky barrier junction.Two-dimensional tungsten diselenide (WSe2) has been used as a component in atomically thin photovoltaic devices, field effect transistors, and tunneling diodes in tandem with graphene. In some applications it is necessary to achieve efficient charge transport across the interface of layered WSe2-graphene, a semiconductor to semimetal junction with a van der Waals (vdW) gap. In such cases, band alignment engineering is required to ensure a low-resistance, ohmic contact. In this work, we investigate the impact of graphene electronic properties on the transport at the WSe2-graphene interface. Electrical transport measurements reveal a lower resistance between WSe2 and fully hydrogenated epitaxial graphene (EGFH) compared to WSe2 grown on partially hydrogenated epitaxial graphene (EGPH). Using low

  5. Intrinsic phonon properties of double-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Tran, H. N.; Levshov, D. I.; Nguyen, V. C.; Paillet, M.; Arenal, R.; Than, X. T.; Zahab, A. A.; Yuzyuk, Y. I.; Phan, N. M.; Sauvajol, J.-L.; Michel, T.

    2017-03-01

    Double-walled carbon nanotubes (DWNT) are made of two concentric and weakly van der Waals coupled single-walled carbon nanotubes (SWNT). DWNTs are the simplest systems for studying the mechanical and electronic interactions between concentric carbon layers. In this paper we review recent results concerning the intrinsic features of phonons of DWNTs obtained from Raman experiments performed on index-identified DWNTs. The effect of the interlayer distance on the strength of the mechanical and electronic coupling between the layers, and thus on the frequencies of the Raman-active modes, namely the radial breathing-like modes (RBLMs) and G-modes, are evidenced and discussed. Invited talk at 8th International Workshop on Advanced Materials Science and Nanotechnology (IWAMSN2016), 8-12 November 2016, Ha Long City, Vietnam.

  6. Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag{sub 2}/graphene

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Mitrushchenkov, Alexander O.; Stoll, Hermann

    2015-09-14

    A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), andmore » ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.« less

  7. Active Masks and Active Inhibition: A Comment on Lleras and Enns (2004) and on Verleger, Jaskowski, Aydemir, van der Lubbe, and Groen (2004)

    ERIC Educational Resources Information Center

    Schlaghecken, Friederike; Eimer, Martin

    2006-01-01

    Verleger, Jaskowski, Aydemir, van der Lubbe, and Groen (see record 2004-21166-002) and Lleras and Enns (see record 2004-21166-001) have argued that negative compatibility effects (NCEs) obtained with masked primes do not reflect self-inhibition processes in motor control. Instead, NCEs are assumed to reflect activation of the response opposite to…

  8. A van der Waals pn heterojunction with organic/inorganic semiconductors

    NASA Astrophysics Data System (ADS)

    He, Daowei; Pan, Yiming; Nan, Haiyan; Gu, Shuai; Yang, Ziyi; Wu, Bing; Luo, Xiaoguang; Xu, Bingchen; Zhang, Yuhan; Li, Yun; Ni, Zhenhua; Wang, Baigeng; Zhu, Jia; Chai, Yang; Shi, Yi; Wang, Xinran

    2015-11-01

    van der Waals (vdW) heterojunctions formed by two-dimensional (2D) materials have attracted tremendous attention due to their excellent electrical/optical properties and device applications. However, current 2D heterojunctions are largely limited to atomic crystals, and hybrid organic/inorganic structures are rarely explored. Here, we fabricate the hybrid 2D heterostructures with p-type dioctylbenzothienobenzothiophene (C8-BTBT) and n-type MoS2. We find that few-layer C8-BTBT molecular crystals can be grown on monolayer MoS2 by vdW epitaxy, with pristine interface and controllable thickness down to monolayer. The operation of the C8-BTBT/MoS2 vertical heterojunction devices is highly tunable by bias and gate voltages between three different regimes: interfacial recombination, tunneling, and blocking. The pn junction shows diode-like behavior with rectifying ratio up to 105 at the room temperature. Our devices also exhibit photovoltaic responses with a power conversion efficiency of 0.31% and a photoresponsivity of 22 mA/W. With wide material combinations, such hybrid 2D structures will offer possibilities for opto-electronic devices that are not possible from individual constituents.

  9. X-ray electron density investigation of chemical bonding in van der Waals materials

    NASA Astrophysics Data System (ADS)

    Kasai, Hidetaka; Tolborg, Kasper; Sist, Mattia; Zhang, Jiawei; Hathwar, Venkatesha R.; Filsø, Mette Ø.; Cenedese, Simone; Sugimoto, Kunihisa; Overgaard, Jacob; Nishibori, Eiji; Iversen, Bo B.

    2018-03-01

    Van der Waals (vdW) solids have attracted great attention ever since the discovery of graphene, with the essential feature being the weak chemical bonding across the vdW gap. The nature of these weak interactions is decisive for many extraordinary properties, but it is a strong challenge for current theory to accurately model long-range electron correlations. Here we use synchrotron X-ray diffraction data to precisely determine the electron density in the archetypal vdW solid, TiS2, and compare the results with density functional theory calculations. Quantitative agreement is observed for the chemical bonding description in the covalent TiS2 slabs, but significant differences are identified for the interactions across the gap, with experiment revealing more electron deformation than theory. The present data provide an experimental benchmark for testing theoretical models of weak chemical bonding.

  10. Effect of van der Waals interactions on the stability of SiC polytypes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kawanishi, Sakiko, E-mail: s-kawa@tagen.tohoku.ac.jp; Mizoguchi, Teruyasu

    2016-05-07

    Density functional theory calculations with a correction of the long-range dispersion force, namely, the van der Waals (vdW) force, are performed for SiC polytypes. The lattice parameters are in good agreement with those obtained from the experiments. Furthermore, the stability of the polytypes in the experiments, which show 3C-SiC as the most stable, is reproduced by the present calculations. The effects of the vdW force on the electronic structure and the stability of polytypes are discussed. We observe that the vdW interaction is more sensitive to the cubic site than the hexagonal site. Thus, the influence of the vdW forcemore » increases with decreasing the hexagonality of the polytype, which results in the confirmation that the most stable polytype is 3C-SiC.« less

  11. Ultrafast Exciton Dissociation and Long-Lived Charge Separation in a Photovoltaic Pentacene-MoS2 van der Waals Heterojunction.

    PubMed

    Bettis Homan, Stephanie; Sangwan, Vinod K; Balla, Itamar; Bergeron, Hadallia; Weiss, Emily A; Hersam, Mark C

    2017-01-11

    van der Waals heterojunctions between two-dimensional (2D) layered materials and nanomaterials of different dimensions present unique opportunities for gate-tunable optoelectronic devices. Mixed-dimensional p-n heterojunction diodes, such as p-type pentacene (0D) and n-type monolayer MoS 2 (2D), are especially interesting for photovoltaic applications where the absorption cross-section and charge transfer processes can be tailored by rational selection from the vast library of organic molecules and 2D materials. Here, we study the kinetics of excited carriers in pentacene-MoS 2 p-n type-II heterojunctions by transient absorption spectroscopy. These measurements show that the dissociation of MoS 2 excitons occurs by hole transfer to pentacene on the time scale of 6.7 ps. In addition, the charge-separated state lives for 5.1 ns, up to an order of magnitude longer than the recombination lifetimes from previously reported 2D material heterojunctions. By studying the fractional amplitudes of the MoS 2 decay processes, the hole transfer yield from MoS 2 to pentacene is found to be ∼50%, with the remaining holes undergoing trapping due to surface defects. Overall, the ultrafast charge transfer and long-lived charge-separated state in pentacene-MoS 2 p-n heterojunctions suggest significant promise for mixed-dimensional van der Waals heterostructures in photovoltaics, photodetectors, and related optoelectronic technologies.

  12. Decoupling interface effect on the phase stability of CdS thin films by van der Waals heteroepitaxy

    NASA Astrophysics Data System (ADS)

    Sun, Xin; Wang, Yiping; Seewald, Lucas J.; Chen, Zhizhong; Shi, Jian; Washington, Morris A.; Lu, Toh-Ming

    2017-01-01

    Wurtzite (W) and zinc-blende (ZB) polytypism has long been observed in epitaxial CdS thin films. The present work, based on van der Waals epitaxial CdS thin films, is an attempt to explain which crystal modification, W or ZB, is favored under different growth conditions. In this van der Waals epitaxy system where the substrate influence is considered weak, it is found that the substrate temperature plays a crucial role in determining the crystal modification of CdS, that is, W and ZB CdS are more stable at low and high ends of substrate temperature, respectively. We attribute this temperature effect to the entropy difference (SW < SZB), a conclusion well supported by the thermodynamic hard sphere model formulation of the entropy difference between hexagonal close-packed and face-centered cubic structures. By summarizing other works, we find that the entropy difference model can also be applied to large mismatched (≳3%) CdS-substrate chemical epitaxy systems but not for small mismatched (≲3%) ones. In the latter case, the energy benefit in terms of high density of bonding contributed by the substrate-film interface is believed to be too overwhelming for the intrinsic entropy difference to overcome. Furthermore, the deposition rate is found to affect the crystalline quality and strain level in CdS films but not the crystal modification of the CdS films. Last, Raman and photoluminescence spectroscopies reveal the strain behaviors in the films. The phase change from W to ZB CdS is well-correlated with the observed peak shifts in Raman and photoluminescence spectroscopies.

  13. Surface and interface of epitaxial CdTe film on CdS buffered van der Waals mica substrate

    DOE PAGES

    Yang, Y. -B.; Seewald, L.; Mohanty, Dibyajyoti; ...

    2017-03-31

    We report single crystal CdTe films are desirable for optoelectronic device applications. An important strategy of creating films with high crystallinity is through epitaxial growth on a proper single crystal substrate. We report the metalorganic chemical vapor deposition of epitaxial CdTe films on the CdS/mica substrate. The epitaxial CdS film was grown on a mica surface by thermal evaporation. Due to the weak van der Waals forces, epitaxy is achieved despite the very large interface lattice mismatch between CdS and mica (~21–55%). The surface morphology of mica, CdS and CdTe were quantified by atomic force microscopy. The near surface structures, orientations and texture of CdTe and CdS films were characterized by the unique reflection high-energy electron diffraction surface pole figure technique. The interfaces of CdTe and CdS films and mica were characterized by X-ray pole figure technique and transmission electron microscopy. The out-of-plane and in-plane epitaxy of the heteroepitaxial films stack are determined to be CdTe(111)//CdS(0001)//mica(001) and [more » $$\\overline{1}2\\overline{1}$$] CdTe//[$$\\overline{1}100$$] CdS//[010] mica, respectively. The measured photoluminescence (PL), time resolved PL, photoresponse, and Hall mobility of the CdTe/CdS/mica indicate quality films. Finally, the use of van der Waals surface to grow epitaxial CdTe/CdS films offers an alternative strategy towards infrared imaging and solar cell applications.« less

  14. Surface and interface of epitaxial CdTe film on CdS buffered van der Waals mica substrate

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yang, Y. -B.; Seewald, L.; Mohanty, Dibyajyoti

    We report single crystal CdTe films are desirable for optoelectronic device applications. An important strategy of creating films with high crystallinity is through epitaxial growth on a proper single crystal substrate. We report the metalorganic chemical vapor deposition of epitaxial CdTe films on the CdS/mica substrate. The epitaxial CdS film was grown on a mica surface by thermal evaporation. Due to the weak van der Waals forces, epitaxy is achieved despite the very large interface lattice mismatch between CdS and mica (~21–55%). The surface morphology of mica, CdS and CdTe were quantified by atomic force microscopy. The near surface structures, orientations and texture of CdTe and CdS films were characterized by the unique reflection high-energy electron diffraction surface pole figure technique. The interfaces of CdTe and CdS films and mica were characterized by X-ray pole figure technique and transmission electron microscopy. The out-of-plane and in-plane epitaxy of the heteroepitaxial films stack are determined to be CdTe(111)//CdS(0001)//mica(001) and [more » $$\\overline{1}2\\overline{1}$$] CdTe//[$$\\overline{1}100$$] CdS//[010] mica, respectively. The measured photoluminescence (PL), time resolved PL, photoresponse, and Hall mobility of the CdTe/CdS/mica indicate quality films. Finally, the use of van der Waals surface to grow epitaxial CdTe/CdS films offers an alternative strategy towards infrared imaging and solar cell applications.« less

  15. Energy and charge transfer effects in two-dimensional van der Waals hybrid nanostructures on periodic gold nanopost array

    NASA Astrophysics Data System (ADS)

    Kim, Jun Young; Kim, Sun Gyu; Youn, Jong Won; Lee, Yongjun; Kim, Jeongyong; Joo, Jinsoo

    2018-05-01

    Two-dimensional (2D) semiconducting MoS2 and WSe2 flakes grown by chemical vapor deposition were mechanically hybridized. A hexagonal boron nitride (h-BN) dielectric flake was inserted between MoS2 and WSe2 flakes to investigate the nanoscale optical properties of 2D van der Waals hybrid nanostructures. The fabricated MoS2/WSe2 and MoS2/h-BN/WSe2 van der Waals hybrid nanostructures were loaded on a periodic gold nanopost (Au-NPo) array to study energy and charge transfer effects at the surface plasmon resonance (SPR) condition. Nanoscale photoluminescence (PL) spectra of the 2D hybrid nanostructures were measured using a high-resolution laser confocal microscope (LCM). A shift of the LCM PL peak of the MoS2/WSe2 n-p hybrid nanostructures was observed owing to the charge transfer. In contrast, the shift of the LCM PL peak of the MoS2/h-BN/WSe2 n-insulator-p hybrid nanostructure was not considerable, as the inserted h-BN dielectric layer prevented the charge transfer. The intensity of the LCM PL peak of the MoS2/h-BN/WSe2 hybrid nanostructure considerably increased once the nanostructure was loaded on the Au-NPo array, owing to the energy transfer between the 2D materials and the Au-NPo array at the SPR condition, which was confirmed by the increase in the LCM Raman intensity.

  16. Two-Dimensional Fullerene Assembly from an Exfoliated van der Waals Template.

    PubMed

    Lee, Kihong; Choi, Bonnie; Plante, Ilan Jen-La; Paley, Maria V; Zhong, Xinjue; Crowther, Andrew C; Owen, Jonathan S; Zhu, Xiaoyang; Roy, Xavier

    2018-05-22

    Two-dimensional (2D) materials are commonly prepared by exfoliating bulk layered van der Waals crystals. The creation of synthetic 2D materials from bottom-up methods is an important challenge as their structural flexibility will enable chemists to tune the materials properties. A 2D material was assembled using C 60 as a polymerizable monomer. The C 60 building blocks are first assembled into a layered solid using a molecular cluster as structure director. The resulting hierarchical crystal is used as a template to polymerize its C 60 monolayers, which can be exfoliated down to 2D crystalline nanosheets. Derived from the parent template, the 2D structure is composed of a layer of inorganic cluster, sandwiched between two monolayers of polymerized C 60 . The nanosheets can be transferred onto solid substrates and depolymerized by heating. Electronic absorption spectroscopy reveals an optical gap of 0.25 eV, narrower than that of the bulk parent crystalline solid. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Non-additivity of molecule-surface van der Waals potentials from force measurements.

    PubMed

    Wagner, Christian; Fournier, Norman; Ruiz, Victor G; Li, Chen; Müllen, Klaus; Rohlfing, Michael; Tkatchenko, Alexandre; Temirov, Ruslan; Tautz, F Stefan

    2014-11-26

    Van der Waals (vdW) forces act ubiquitously in condensed matter. Despite being weak on an atomic level, they substantially influence molecular and biological systems due to their long range and system-size scaling. The difficulty to isolate and measure vdW forces on a single-molecule level causes our present understanding to be strongly theory based. Here we show measurements of the attractive potential between differently sized organic molecules and a metal surface using an atomic force microscope. Our choice of molecules and the large molecule-surface separation cause this attraction to be purely of vdW type. The experiment allows testing the asymptotic vdW force law and its validity range. We find a superlinear growth of the vdW attraction with molecular size, originating from the increased deconfinement of electrons in the molecules. Because such non-additive vdW contributions are not accounted for in most first-principles or empirical calculations, we suggest further development in that direction.

  18. Van der Waals engineering of ferromagnetic semiconductor heterostructures for spin and valleytronics

    DOE PAGES

    Zhong, Ding; Seyler, Kyle L.; Linpeng, Xiayu; ...

    2017-05-31

    The integration of magnetic material with semiconductors has been fertile ground for fundamental science as well as of great practical interest toward the seamless integration of information processing and storage. We create van der Waals heterostructures formed by an ultrathin ferromagnetic semiconductor CrI 3 and a monolayer of WSe 2. We observe unprecedented control of the spin and valley pseudospin in WSe 2, where we detect a large magnetic exchange field of nearly 13 T and rapid switching of the WSe 2 valley splitting and polarization via flipping of the CrI 3 magnetization. The WSe2 photoluminescence intensity strongly depends onmore » the relative alignment between photoexcited spins in WSe 2 and the CrI 3 magnetization, because of ultrafast spin-dependent charge hopping across the heterostructure interface. The photoluminescence detection of valley pseudospin provides a simple and sensitive method to probe the intriguing domain dynamics in the ultrathin magnet, as well as the rich spin interactions within the heterostructure.« less

  19. Shaping van der Waals nanoribbons via torsional constraints: Scrolls, folds and supercoils

    NASA Astrophysics Data System (ADS)

    Shahabi, Alireza; Wang, Hailong; Upmanyu, Moneesh

    2014-11-01

    Interplay between structure and function in atomically thin crystalline nanoribbons is sensitive to their conformations yet the ability to prescribe them is a formidable challenge. Here, we report a novel paradigm for controlled nucleation and growth of scrolled and folded shapes in finite-length nanoribbons. All-atom computations on graphene nanoribbons (GNRs) and experiments on macroscale magnetic thin films reveal that decreasing the end distance of torsionally constrained ribbons below their contour length leads to formation of these shapes. The energy partitioning between twisted and bent shapes is modified in favor of these densely packed soft conformations due to the non-local van der Waals interactions in these 2D crystals; they subvert the formation of supercoils that are seen in their natural counterparts such as DNA and filamentous proteins. The conformational phase diagram is in excellent agreement with theoretical predictions. The facile route can be readily extended for tailoring the soft conformations of crystalline nanoscale ribbons, and more general self-interacting filaments.

  20. Blades Forced Vibration Under Aero-Elastic Excitation Modeled by Van der Pol

    NASA Astrophysics Data System (ADS)

    Pust, Ladislav; Pesek, Ludek

    This paper employs a new analytical approach to model the influence of aerodynamic excitation on the dynamics of a bladed cascade at the flutter state. The flutter is an aero-elastic phenomenon that is linked to the interaction of the flow and the traveling deformation wave in the cascade when only the damping of the cascade changes. As a case study the dynamic properties of the five-blade-bunch excited by the running harmonic external forces and aerodynamic self-excited forces are investigated. This blade-bunch is linked in the shroud by means of the viscous-elastic damping elements. The external running excitation depends on the ratio of stator and rotor blade numbers and corresponds to the real type of excitation in the steam turbine. The aerodynamic self-excited forces are modeled by two types of Van der Pol nonlinear models. The influence of the interaction of both types of self-excitation with the external running excitation is investigated on the response curves.

  1. Two-point correlation function in systems with van der Waals type interaction

    NASA Astrophysics Data System (ADS)

    Dantchev, D.

    2001-09-01

    The behavior of the bulk two-point correlation function G( r; T| d ) in d-dimensional system with van der Waals type interactions is investigated and its consequences on the finite-size scaling properties of the susceptibility in such finite systems with periodic boundary conditions is discussed within mean-spherical model which is an example of Ornstein and Zernike type theory. The interaction is supposed to decay at large distances r as r - (d + σ), with 2 < d < 4, 2 < σ < 4 and d + σ≤6. It is shown that G( r; T| d ) decays as r - (d - 2) for 1 ≪ r≪ξ, exponentially for ξ≪ r≪ r *, where r * = (σ - 2)ξlnξ, and again in a power law as r - (d + σ) for r≫ r *. The analytical form of the leading-order scaling function of G( r; T| d ) in any of these regimes is derived.

  2. Van der Waals engineering of ferromagnetic semiconductor heterostructures for spin and valleytronics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhong, Ding; Seyler, Kyle L.; Linpeng, Xiayu

    The integration of magnetic material with semiconductors has been fertile ground for fundamental science as well as of great practical interest toward the seamless integration of information processing and storage. We create van der Waals heterostructures formed by an ultrathin ferromagnetic semiconductor CrI 3 and a monolayer of WSe 2. We observe unprecedented control of the spin and valley pseudospin in WSe 2, where we detect a large magnetic exchange field of nearly 13 T and rapid switching of the WSe 2 valley splitting and polarization via flipping of the CrI 3 magnetization. The WSe2 photoluminescence intensity strongly depends onmore » the relative alignment between photoexcited spins in WSe 2 and the CrI 3 magnetization, because of ultrafast spin-dependent charge hopping across the heterostructure interface. The photoluminescence detection of valley pseudospin provides a simple and sensitive method to probe the intriguing domain dynamics in the ultrathin magnet, as well as the rich spin interactions within the heterostructure.« less

  3. Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections.

    PubMed

    Lüder, Johann; Eriksson, Olle; Sanyal, Biplab; Brena, Barbara

    2014-03-28

    We have studied the adsorption of copper-phthalocyanine on Au(111) by means of van der Waals corrected density functional theory using the Tkatchenko-Scheffler method. We have compared the element and site resolved adsorption distances to recent experimental normal-incident X-ray standing wave measurements. The measured adsorption distances could be reproduced within a deviation of 1% for the Cu atom, 1% for the C atoms, and 2% for the N atoms. The molecule was found to have a magnetic moment of 1 μB distributed over the Cu and the N atoms of the pyrrole ring. Simulated scanning tunnel microscopy images based on the total and on the spin-resolved differential charge densities are provided for bias voltages of -1.45 and 1.45 eV.

  4. Novel size-dependent chemistry within ionized van der Waals clusters of 1,1-difluoroethane

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Coolbaugh, M.T.; Peifer, W.R.; Garvey, J.F.

    1990-02-22

    The authors present in this paper evidence for size-dependent cluster chemistry occurring in van der Waals clusters of 1,1-difluoroethane. Clusters of C{sub 2}H{sub 4}F{sub 2} are produced from a neat adiabatic expansion and are ionized via electron impact. In addition to the anticipated fragment ions, we observe ions with the general empirical formula of M{sub n}H{sup +} (where n {ge} 4). The reactive process that generates this species cannot be rationalized in terms of intramolecular analogues of known gas-phase bimolecular ion-molecular reactions. Hence, we fell the production of this product cluster ion represents an additional example of a brand newmore » class of ion-molecule reactions that can only occur within the unique solvated environment of the cluster.« less

  5. Revisiting the adsorption of copper-phthalocyanine on Au(111) including van der Waals corrections

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lüder, Johann; Eriksson, Olle; Sanyal, Biplab

    2014-03-28

    We have studied the adsorption of copper-phthalocyanine on Au(111) by means of van der Waals corrected density functional theory using the Tkatchenko-Scheffler method. We have compared the element and site resolved adsorption distances to recent experimental normal-incident X-ray standing wave measurements. The measured adsorption distances could be reproduced within a deviation of 1% for the Cu atom, 1% for the C atoms, and 2% for the N atoms. The molecule was found to have a magnetic moment of 1 μ{sub B} distributed over the Cu and the N atoms of the pyrrole ring. Simulated scanning tunnel microscopy images based onmore » the total and on the spin-resolved differential charge densities are provided for bias voltages of −1.45 and 1.45 eV.« less

  6. Ab initio study of edge effect on relative motion of walls in carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Popov, Andrey M.; Lebedeva, Irina V.; Knizhnik, Andrey A.; Lozovik, Yurii E.; Potapkin, Boris V.

    2013-01-01

    Interwall interaction energies of double-walled nanotubes with long inner and short outer walls are calculated as functions of coordinates describing relative rotation and displacement of the walls using van der Waals corrected density functional theory. The magnitude of corrugation and the shape of the potential energy relief are found to be very sensitive to changes of the shorter wall length at subnanometer scale and atomic structure of the edges if at least one of the walls is chiral. Threshold forces required to start relative motion of the short walls and temperatures at which the transition between diffusive and free motion of the short walls takes place are estimated. The edges are also shown to provide a considerable contribution to the barrier to relative rotation of commensurate nonchiral walls. For such walls, temperatures of orientational melting, i.e., the crossover from rotational diffusion to free relative rotation, are estimated. The possibility to produce nanotube-based bolt/nut pairs and nanobearings is discussed.

  7. Rapid estimation of the electron correlation energy for van der Waals complexes RgX (Rg = Kr, Xe, X = Br, I)

    NASA Astrophysics Data System (ADS)

    Xinying, Li; Yongfang, Zhao; Xiaogong, Jing; Fengli, Liu; Fengyou, Hao

    2006-01-01

    We present the rules of electron correlation energies for RgX (Rg = Kr, Xe, X = Br, I) van der Waals (vdW) complex systems at CCSD(T) theoretical level with SDB-cc-pVQZ basis set by the Gaussian 98 program. A new method to derive the dispersion coefficient C6 by fitting the intermonomer electron correlation energies to C6R-6 function is introduced. The present C6 values are compared with the corresponding theoretical ones.

  8. Electrotunable artificial molecules based on van der Waals heterostructures

    PubMed Central

    Zhang, Zhuo-Zhi; Song, Xiang-Xiang; Luo, Gang; Deng, Guang-Wei; Mosallanejad, Vahid; Taniguchi, Takashi; Watanabe, Kenji; Li, Hai-Ou; Cao, Gang; Guo, Guang-Can; Nori, Franco; Guo, Guo-Ping

    2017-01-01

    Quantum confinement has made it possible to detect and manipulate single-electron charge and spin states. The recent focus on two-dimensional (2D) materials has attracted significant interests on possible applications to quantum devices, including detecting and manipulating either single-electron charging behavior or spin and valley degrees of freedom. However, the most popular model systems, consisting of tunable double-quantum-dot molecules, are still extremely difficult to realize in these materials. We show that an artificial molecule can be reversibly formed in atomically thin MoS2 sandwiched in hexagonal boron nitride, with each artificial atom controlled separately by electrostatic gating. The extracted values for coupling energies at different regimes indicate a single-electron transport behavior, with the coupling strength between the quantum dots tuned monotonically. Moreover, in the low-density regime, we observe a decrease of the conductance with magnetic field, suggesting the observation of Coulomb blockade weak anti-localization. Our experiments demonstrate for the first time the realization of an artificial quantum-dot molecule in a gated MoS2 van der Waals heterostructure, which could be used to investigate spin-valley physics. The compatibility with large-scale production, gate controllability, electron-hole bipolarity, and new quantum degrees of freedom in the family of 2D materials opens new possibilities for quantum electronics and its applications. PMID:29062893

  9. Controlling the electronic properties of van der Waals heterostructures by applying electrostatic design

    NASA Astrophysics Data System (ADS)

    Winkler, Christian; Harivyasi, Shashank S.; Zojer, Egbert

    2018-07-01

    Van der Waals heterostructures based on the heteroassembly of 2D materials represent a recently developed class of materials with promising properties especially for optoelectronic applications. The alignment of electronic energy bands between consecutive layers of these heterostructures crucially determines their functionality. In the present paper, relying on dispersion-corrected density-functional theory calculations, we present electrostatic design as a promising tool for manipulating this band alignment. The latter is achieved by inserting a layer of aligned polar molecules between consecutive transition-metal dichalcogenide (TMD) sheets. As a consequence, collective electrostatic effects induce a shift of as much as 0.3 eV in the band edges of successive TMD layers. Building on that, the proposed approach can be used to design electronically more complex systems, like quantum cascades or quantum wells, or to change the type of band lineup between type II and type I.

  10. Rarefaction waves in van der Waals fluids with an arbitrary number of degrees of freedom

    DOE PAGES

    Yuen, Albert; Barnard, John J.

    2015-09-30

    The isentropic expansion of an instantaneously and homogeneously heated foil is calculated using a 1D fluid model. The initial temperature and density are assumed to be in the vicinity of the critical temperature and solid density, respectively. The fluid is assumed to satisfy the van der Waals equation of state with an arbitrary number of degrees of freedom. Self-similar Riemann solutions are found. With a larger number of degrees of freedom f, depending on the initial dimensionless entropymore » $$˜\\atop{s_0}$$, a richer family of foil expansion behaviors have been found. We calculate the domain in parameter space where these behaviors occur. In total, eight types of rarefaction waves are found and described.« less

  11. An exact solution of the van der Waals interaction between two ground-state hydrogen atoms

    NASA Astrophysics Data System (ADS)

    Koga, Toshikatsu; Matsumoto, Shinya

    1985-06-01

    A momentum space treatment shows that perturbation equations for the H(1s)-H(1s) van der Waals interaction can be exactly solved in their Schrödinger forms without invoking any variational methods. Using the Fock transformation, which projects the momentum vector of an electron from the three-dimensional hyperplane onto the four-dimensional hypersphere, we solve the third order integral-type perturbation equation with respect to the reciprocal of the internuclear distance R. An exact third order wave function is found as a linear combination of infinite number of four-dimensional spherical harmonics. The result allows us to evaluate the exact dispersion energy E6R-6, which is completely determined by the first three coefficients of the above linear combination.

  12. The analysis of solutions behaviour of Van der Pol Duffing equation describing local brain hemodynamics

    NASA Astrophysics Data System (ADS)

    Cherevko, A. A.; Bord, E. E.; Khe, A. K.; Panarin, V. A.; Orlov, K. J.

    2017-10-01

    This article proposes the generalized model of Van der Pol — Duffing equation for describing the relaxation oscillations in local brain hemodynamics. This equation connects the velocity and pressure of blood flow in cerebral vessels. The equation is individual for each patient, since the coefficients are unique. Each set of coefficients is built based on clinical data obtained during neurosurgical operation in Siberian Federal Biomedical Research Center named after Academician E. N. Meshalkin. The equation has solutions of different structure defined by the coefficients and right side. We investigate the equations for different patients considering peculiarities of their vessel systems. The properties of approximate analytical solutions are studied. Amplitude-frequency and phase-frequency characteristics are built for the small-dimensional solution approximations.

  13. Ab-initio adsorption study of chitosan on functionalized graphene: critical role of van der Waals interactions.

    PubMed

    Rahman, R; Mazumdar, D

    2012-03-01

    We investigate the adsorption process of an organic biomolecule (chitosan) on epoxy-functionalized graphene using ab-initio density functional methods incorporating van-der-waals (vdW) interactions. The role of London dispersion force on the cohesive energy and conformal preference of the molecule is quantitatively elucidated. Functionalizing graphene with epoxy leads to weak hydrogen-bond interactions with chitosan. Binding energy values increase by over an order of magnitude after including vdW corrections, implying that dispersive interactions dominate the physisorption process. Conformal study show binding upto 30 kcal/mol when the molecule is oriented with the hydroxyl group approaching the functionalized graphene. Our study advances the promise of functionalized graphene for a variety of applications.

  14. Unusual exciton–phonon interactions at van der Waals engineered interfaces

    DOE PAGES

    Chow, Colin M.; Yu, Hongyi; Jones, Aaron M.; ...

    2017-01-13

    Raman scattering is a ubiquitous phenomenon in light–matter interactions, which reveals a material’s electronic, structural, and thermal properties. Controlling this process would enable new ways of studying and manipulating fundamental material properties. Here, we report a novel Raman scattering process at the interface between different van der Waals (vdW) materials as well as between a monolayer semiconductor and 3D crystalline substrates. We find that interfacing a WSe 2 monolayer with materials such as SiO 2, sapphire, and hexagonal boron nitride (hBN) enables Raman transitions with phonons that are either traditionally inactive or weak. This Raman scattering can be amplified bymore » nearly 2 orders of magnitude when a foreign phonon mode is resonantly coupled to the A exciton in WSe 2 directly or via an A 1' optical phonon from WSe 2. We further showed that the interfacial Raman scattering is distinct between hBN-encapsulated and hBN-sandwiched WSe 2 sample geometries. Finally, this cross-platform electron–phonon coupling, as well as the sensitivity of 2D excitons to their phononic environments, will prove important in the understanding and engineering of optoelectronic devices based on vdW heterostructures.« less

  15. Unusual exciton–phonon interactions at van der Waals engineered interfaces

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chow, Colin M.; Yu, Hongyi; Jones, Aaron M.

    Raman scattering is a ubiquitous phenomenon in light–matter interactions, which reveals a material’s electronic, structural, and thermal properties. Controlling this process would enable new ways of studying and manipulating fundamental material properties. Here, we report a novel Raman scattering process at the interface between different van der Waals (vdW) materials as well as between a monolayer semiconductor and 3D crystalline substrates. We find that interfacing a WSe 2 monolayer with materials such as SiO 2, sapphire, and hexagonal boron nitride (hBN) enables Raman transitions with phonons that are either traditionally inactive or weak. This Raman scattering can be amplified bymore » nearly 2 orders of magnitude when a foreign phonon mode is resonantly coupled to the A exciton in WSe 2 directly or via an A 1' optical phonon from WSe 2. We further showed that the interfacial Raman scattering is distinct between hBN-encapsulated and hBN-sandwiched WSe 2 sample geometries. Finally, this cross-platform electron–phonon coupling, as well as the sensitivity of 2D excitons to their phononic environments, will prove important in the understanding and engineering of optoelectronic devices based on vdW heterostructures.« less

  16. Combined Tongue-Palate Fusion With Alveolar Bands in a Patient With Pierre Robin Sequence and Van der Woude Syndrome.

    PubMed

    Robbins, Alexa; Zarate, Yuri A; Hartzell, Larry D

    2018-01-01

    This report describes the presentation of a newborn male with circumferential tongue-palate fusion associated with cleft palate and alveolar bands. After intraoral adhesions lysis, the patient was diagnosed with Pierre Robin sequence. A family history of cleft lip and palate was noted, and interferon regulatory factor 6 ( IRF6) sequencing revealed a heterozygous variant, confirming the diagnosis of van der Woude syndrome. The disruption of IRF6 resulted in abnormal orofacial development including micrognathia and intraoral adhesions as well as tongue-palate fusion, then resulting in glossoptosis with airway obstruction and cleft palate.

  17. Particles with nonlinear electric response: Suppressing van der Waals forces by an external field.

    PubMed

    Soo, Heino; Dean, David S; Krüger, Matthias

    2017-01-01

    We study the classical thermal component of Casimir, or van der Waals, forces between point particles with highly anharmonic dipole Hamiltonians when they are subjected to an external electric field. Using a model for which the individual dipole moments saturate in a strong field (a model that mimics the charges in a neutral, perfectly conducting sphere), we find that the resulting Casimir force depends strongly on the strength of the field, as demonstrated by analytical results. For a certain angle between the external field and center-to-center axis, the fluctuation force can be tuned and suppressed to arbitrarily small values. We compare the forces between these particles with those between particles with harmonic Hamiltonians and also provide a simple formula for asymptotically large external fields, which we expect to be generally valid for the case of saturating dipole moments.

  18. Iterative combining rules for the van der Waals potentials of mixed rare gas systems

    NASA Astrophysics Data System (ADS)

    Wei, L. M.; Li, P.; Tang, K. T.

    2017-05-01

    An iterative procedure is introduced to make the results of some simple combining rules compatible with the Tang-Toennies potential model. The method is used to calculate the well locations Re and the well depths De of the van der Waals potentials of the mixed rare gas systems from the corresponding values of the homo-nuclear dimers. When the ;sizes; of the two interacting atoms are very different, several rounds of iteration are required for the results to converge. The converged results can be substantially different from the starting values obtained from the combining rules. However, if the sizes of the interacting atoms are close, only one or even no iteration is necessary for the results to converge. In either case, the converged results are the accurate descriptions of the interaction potentials of the hetero-nuclear dimers.

  19. DEM modeling of failure mechanisms induced by excavations on the Moon

    NASA Astrophysics Data System (ADS)

    jiang, mingjing; shen, zhifu; Utili, Stefano

    2013-04-01

    2D Discrete Element Method (DEM) analyses were performed for excavations supported by retaining walls in lunar environment. The lunar terrain is made of a layer of sand (regolith) which differs from terrestrial sands for two main features: the presence of adhesive attractive forces due to van der Waals interactions and grains being very irregular in shape leading to high interlocking. A simplified contact model based on linear elasticity and perfect plasticity was employed. The contact model includes a moment - relative rotation law to account for high interlocking among grains and a normal adhesion law to account for the van der Waals interactions. Analyses of the excavations were run under both lunar and terrestrial environments. Under lunar environment, gravity is approximately one sixth than the value on Earth and adhesion forces between grains of lunar regolith due to van der Waals interactions are not negligible. From the DEM simulations it emerged that van der Waals interactions may significantly increase the bending moment and deflection of the retaining wall, and the ground displacements. Hence this study indicates that an unsafe estimate of the wall response to an excavation on the Moon would be obtained from physical experiments performed in a terrestrial environment, i.e., considering the effect of gravity but neglecting the van der Waals interactions.

  20. van der Waals torque and force between anisotropic topological insulator slabs

    NASA Astrophysics Data System (ADS)

    Lu, Bing-Sui

    2018-01-01

    We investigate the character of the van der Waals (vdW) torque and force between two coplanar and dielectrically anisotropic topological insulator (TI) slabs separated by a vacuum gap in the nonretardation regime, where the optic axes of the slabs are each perpendicular to the normal direction to the slab-gap interface and also generally differently oriented from each other. We find that in addition to the magnetoelectric coupling strength, the anisotropy can also influence the sign of the vdW force, viz., a repulsive vdW force can become attractive if the anisotropy is increased sufficiently. In addition, the vdW force oscillates as a function of the angular difference between the optic axes of the TI slabs, being most repulsive/least attractive (least repulsive/most attractive) for angular differences that are integer (half-integer) multiples of π . Our third finding is that the vdW torque for TI slabs is generally weaker than that for ordinary dielectric slabs. Our work provides an instance in which the vector potential appears in a calculation of the vdW interaction for which the limit is nonretarded or static.

  1. Multidisciplinary management of a patient with van der Woude syndrome: A case report.

    PubMed

    Tehranchi, Azita; Behnia, Hossein; Nadjmi, Nasser; Yassaee, Vahid Reza; Ravesh, Zeinab; Mina, Morteza

    2017-01-01

    Van der Woude syndrome (VWS) is the most frequent form of syndromic cleft lip and palate (SCLP) accounting for 2% of all patients with CLP. We describe the orthodontic treatment of a girl diagnosed with VWS referred by her family dentist for her cosmetic concerns. Comprehensive orthodontic treatment, secondary bone graft, distraction osteogenesis (for a deficient maxilla), secondary palatoplasty and excision of lower lip pits, as well as orthodontic and prosthetic procedures may provide a satisfactory outcome. Genetic testing showed a known putative splice site mutation (c.174+1G/A) as the prime cause of VWS in our patient and her family. SCLP has significant effects on facial aesthetics and the psychosocial status. Parents should be assessed and counseled appropriately. This condition is treatable in the absence of life threatening systemic anomalies. An interdisciplinary team approach is advocated. Copyright © 2016 The Author(s). Published by Elsevier Ltd.. All rights reserved.

  2. General theoretical description of angle-resolved photoemission spectroscopy of van der Waals structures

    NASA Astrophysics Data System (ADS)

    Amorim, B.

    2018-04-01

    We develop a general theory to model the angle-resolved photoemission spectroscopy (ARPES) of commensurate and incommensurate van der Waals (vdW) structures, formed by lattice mismatched and/or misaligned stacked layers of two-dimensional materials. The present theory is based on a tight-binding description of the structure and the concept of generalized umklapp processes, going beyond previous descriptions of ARPES in incommensurate vdW structures, which are based on continuous, low-energy models, being limited to structures with small lattice mismatch/misalignment. As applications of the general formalism, we study the ARPES bands and constant energy maps for two structures: twisted bilayer graphene and twisted bilayer MoS2. The present theory should be useful in correctly interpreting experimental results of ARPES of vdW structures and other systems displaying competition between different periodicities, such as two-dimensional materials weakly coupled to a substrate and materials with density wave phases.

  3. Vygotsky's Fragile Genius in Time and Place: Essay Review of "Understanding Vygotsky: A Quest for Synthesis" by Rene van der Veer and Jaan Valsiner.

    ERIC Educational Resources Information Center

    Youniss, James

    1994-01-01

    Briefly summarizes Vygotsky's life, the appeal and subsequent abandonment of his ideas in the 1960s, and renewal of interest in the 1970s and 1980s (often at the expense of Piaget). Praises van der Veer and Valsinger's book as a realistic picture of Vygotsky's background, life, and work, of the scientific and political context in Russia and of his…

  4. Nanotechnology-Enabled Optical Molecular Imaging of Breast Cancer

    DTIC Science & Technology

    2013-09-01

    Jacobus J M van Der Hoeven, Elsken van Der Wall, Petra van Der Groep, Paul J van Diest, Emile F I Comans, Urvi Joshi, et al. 2002. “Biologic...Leigh G Seamon, William B Farrar, and Edward W Martin . 2008. “Novel perioperative imaging with 18F-FDG PET/CT and intraoperative 18F-FDG detection...www.springerlink.com/content/n752170246r84660/. Hall, Nathan C, Stephen P Povoski, Douglas A Murrey, Michael V Knopp, and Edward W Martin . 2007. “Combined

  5. GaN: From three- to two-dimensional single-layer crystal and its multilayer van der Waals solids

    NASA Astrophysics Data System (ADS)

    Onen, A.; Kecik, D.; Durgun, E.; Ciraci, S.

    2016-02-01

    Three-dimensional (3D) GaN is a III-V compound semiconductor with potential optoelectronic applications. In this paper, starting from 3D GaN in wurtzite and zinc-blende structures, we investigated the mechanical, electronic, and optical properties of the 2D single-layer honeycomb structure of GaN (g -GaN ) and its bilayer, trilayer, and multilayer van der Waals solids using density-functional theory. Based on high-temperature ab initio molecular-dynamics calculations, we first showed that g -GaN can remain stable at high temperature. Then we performed a comparative study to reveal how the physical properties vary with dimensionality. While 3D GaN is a direct-band-gap semiconductor, g -GaN in two dimensions has a relatively wider indirect band gap. Moreover, 2D g -GaN displays a higher Poisson ratio and slightly less charge transfer from cation to anion. In two dimensions, the optical-absorption spectra of 3D crystalline phases are modified dramatically, and their absorption onset energy is blueshifted. We also showed that the physical properties predicted for freestanding g -GaN are preserved when g -GaN is grown on metallic as well as semiconducting substrates. In particular, 3D layered blue phosphorus, being nearly lattice-matched to g -GaN , is found to be an excellent substrate for growing g -GaN . Bilayer, trilayer, and van der Waals crystals can be constructed by a special stacking sequence of g -GaN , and they can display electronic and optical properties that can be controlled by the number of g -GaN layers. In particular, their fundamental band gap decreases and changes from indirect to direct with an increasing number of g -GaN layers.

  6. Compact two-electron wave function for bond dissociation and Van der Waals interactions: a natural amplitude assessment.

    PubMed

    Giesbertz, Klaas J H; van Leeuwen, Robert

    2014-05-14

    Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions, and near degeneracy static correlations. In this work, we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function f (r12) depending on the interelectronic distance r12. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems, we make an analysis of the wave function in terms of the NO amplitudes for a model system of a diatomic molecule. In our numerical implementation, we fully optimize the orbitals and the correlation function on a spatial grid without restrictions on their functional form. Due to this particular form of the wave function, we can prove that none of the amplitudes vanishes and moreover that it displays a distinct sign pattern and a series of avoided crossings as a function of the bond distance in agreement with the exact solution. This shows that the wave function ansatz correctly incorporates the long range Van der Waals interactions. We further show that the approximate wave function gives an excellent binding curve and is able to describe static correlations. We show that in order to do this the correlation function f (r12) needs to diverge for large r12 at large internuclear distances while for shorter bond distances it increases as a function of r12 to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.

  7. Engineering multiple topological phases in nanoscale Van der Waals heterostructures: realisation of α-antimonene

    NASA Astrophysics Data System (ADS)

    Märkl, T.; Kowalczyk, P. J.; Le Ster, M.; Mahajan, I. V.; Pirie, H.; Ahmed, Z.; Bian, G.; Wang, X.; Chiang, T.-C.; Brown, S. A.

    2018-01-01

    Van der Waals heterostructures have recently been identified as providing many opportunities to create new two-dimensional materials, and in particular to produce materials with topologically-interesting states. Here we show that it is possible to create such heterostructures with multiple topological phases in a single nanoscale island. We discuss their growth within the framework of diffusion-limited aggregation, the formation of moiré patterns due to the differing crystallographies of the materials comprising the heterostructure, and the potential to engineer both the electronic structure as well as local variations of topological order. In particular we show that it is possible to build islands which include both the hexagonal β- and rectangular α-forms of antimonene, on top of the topological insulator α-bismuthene. This is the first experimental realisation of α-antimonene, and we show that it is a topologically non-trivial material in the quantum spin Hall class.

  8. van der Waals interaction between a moving nano-cylinder and a liquid thin film.

    PubMed

    Ledesma-Alonso, René; Raphaël, Elie; Salez, Thomas; Tordjeman, Philippe; Legendre, Dominique

    2017-05-24

    We study the static and dynamic interaction between a horizontal cylindrical nano-probe and a thin liquid film. The effects of the physical and geometrical parameters, with a special focus on the film thickness, the probe speed, and the distance between the probe and the free surface are analyzed. Deformation profiles have been computed numerically from a Reynolds lubrication equation, coupled to a modified Young-Laplace equation, which takes into account the probe/liquid and the liquid/substrate non-retarded van der Waals interactions. We have found that the film thickness and the probe speed have a significant effect on the threshold separation distance below which the jump-to-contact instability is triggered. These results encourage the use of horizontal cylindrical nano-probes to scan thin liquid films, in order to determine either the physical or geometrical properties of the latter, through the measurement of interaction forces.

  9. Rotational study on the van der Waals complex 1-chloro-1,1-difluoroethane-argon

    NASA Astrophysics Data System (ADS)

    Wang, Juan; Chen, Junhua; Feng, Gang; Xia, Zhining; Gou, Qian

    2018-03-01

    The rotational spectrum of the van der Waals complex formed between 1-chloro-1,1-difluoroethane and argon has been investigated by using a pulsed jet Fourier transform microwave spectrometer. Only one set of rotational transitions belonging to the lowest energy conformer has been observed and assigned, although theoretical calculations suggest six stable conformers that might be observed. The observed conformer, according to the experimental evidence from two isotopologues (35Cl and 37Cl), adopts a configuration in which the argon atom is located, close to the sbnd CF2Cl top, between the CCF and CCCl planes (the dihedral angle ∠ ArCCCl is 65.2°). The distance between argon atom and the center of mass of CH3CF2Cl is 3.949(2) Å. The dissociation energy, with pseudo diatomic approximation, is evaluated to be 2.4 kJ mol- 1.

  10. Van der Waals potential and vibrational energy levels of the ground state radon dimer

    NASA Astrophysics Data System (ADS)

    Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei

    2017-08-01

    In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10/C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.

  11. Utilizing van der Waals Slippery Interfaces to Enhance the Electrochemical Stability of Silicon Film Anodes in Lithium-Ion Batteries.

    PubMed

    Basu, Swastik; Suresh, Shravan; Ghatak, Kamalika; Bartolucci, Stephen F; Gupta, Tushar; Hundekar, Prateek; Kumar, Rajesh; Lu, Toh-Ming; Datta, Dibakar; Shi, Yunfeng; Koratkar, Nikhil

    2018-04-25

    High specific capacity anode materials such as silicon (Si) are increasingly being explored for next-generation, high performance lithium (Li)-ion batteries. In this context, Si films are advantageous compared to Si nanoparticle based anodes since in films the free volume between nanoparticles is eliminated, resulting in very high volumetric energy density. However, Si undergoes volume expansion (contraction) under lithiation (delithiation) of up to 300%. This large volume expansion leads to stress build-up at the interface between the Si film and the current collector, leading to delamination of Si from the surface of the current collector. To prevent this, adhesion promotors (such as chromium interlayers) are often used to strengthen the interface between the Si and the current collector. Here, we show that such approaches are in fact counter-productive and that far better electrochemical stability can be obtained by engineering a van der Waals "slippery" interface between the Si film and the current collector. This can be accomplished by simply coating the current collector surface with graphene sheets. For such an interface, the Si film slips with respect to the current collector under lithiation/delithiation, while retaining electrical contact with the current collector. Molecular dynamics simulations indicate (i) less stress build-up and (ii) less stress "cycling" on a van der Waals slippery substrate as opposed to a fixed interface. Electrochemical testing confirms more stable performance and much higher Coulombic efficiency for Si films deposited on graphene-coated nickel (i.e., slippery interface) as compared to conventional nickel current collectors.

  12. Vibrations of double-nanotube systems with mislocation via a newly developed van der Waals model

    NASA Astrophysics Data System (ADS)

    Kiani, Keivan

    2015-06-01

    This study deals with transverse vibrations of two adjacent-parallel-mislocated single-walled carbon nanotubes (SWCNTs) under various end conditions. These tubes interact with each other and their surrounding medium through the intertube van der Waals (vdW) forces, and existing bonds between their atoms and those of the elastic medium. The elastic energy of such forces due to the deflections of nanotubes is appropriately modeled by defining a vdW force density function. In the previous works, vdW forces between two identical tubes were idealized by a uniform form of this function. The newly introduced function enables us to investigate the influences of both intertube free distance and longitudinal mislocation on the natural transverse frequencies of the nanosystem which consists of two dissimilar tubes. Such crucial issues have not been addressed yet, even for simply supported tubes. Using nonlocal Timoshenko and higher-order beam theories as well as Hamilton's principle, the strong form of the equations of motion is established. Seeking for an explicit solution to these integro-partial differential equations is a very problematic task. Thereby, an energy-based method in conjunction with an efficient meshfree method is proposed and the nonlocal frequencies of the elastically embedded nanosystem are determined. For simply supported nanosystems, the predicted first five frequencies of the proposed model are checked with those of assumed mode method, and a reasonably good agreement is achieved. Through various studies, the roles of the tube's length ratio, intertube free space, mislocation, small-scale effect, slenderness ratio, radius of SWCNTs, and elastic constants of the elastic matrix on the natural frequencies of the nanosystem with various end conditions are explained. The limitations of the nonlocal Timoshenko beam theory are also addressed. This work can be considered as a vital step towards better realizing of a more complex system that consists of

  13. Experimental study of complex mixed-mode oscillations generated in a Bonhoeffer-van der Pol oscillator under weak periodic perturbation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Shimizu, Kuniyasu, E-mail: kuniyasu.shimizu@it-chiba.ac.jp; Sekikawa, Munehisa; Inaba, Naohiko

    2015-02-15

    Bifurcations of complex mixed-mode oscillations denoted as mixed-mode oscillation-incrementing bifurcations (MMOIBs) have frequently been observed in chemical experiments. In a previous study [K. Shimizu et al., Physica D 241, 1518 (2012)], we discovered an extremely simple dynamical circuit that exhibits MMOIBs. Our model was represented by a slow/fast Bonhoeffer-van der Pol circuit under weak periodic perturbation near a subcritical Andronov-Hopf bifurcation point. In this study, we experimentally and numerically verify that our dynamical circuit captures the essence of the underlying mechanism causing MMOIBs, and we observe MMOIBs and chaos with distinctive waveforms in real circuit experiments.

  14. Fabrication of functional ultrathin single-crystal nanowires from quasi-one dimensional van der Waals crystals Ta2(Pd or Pt)3Se8

    NASA Astrophysics Data System (ADS)

    Liu, Xue; Liu, Jinyu; Hu, Jin; Yue, Chunlei; Mao, Zhiqiang; Wei, Jiang; Zhu, Yibo; Sanchez, Ana; Antipina, Liubov; Sorokin, Pavel

    Micromechanical exfoliation or wet exfoliation of two-dimensional van der Waals materials has triggered an explosive interest in 2D material research. In our work, we extend this idea to 1D van der Waals material. By using micromechanical exfoliation or wet exfoliation, 1D nanowire with size as small as six molecular ribbons can be readily achieved in the Ta2(Pd or Pt)3Se8 system. The semiconducting properties of exfoliated Ta2Pd3Se8 nanowires show n-type, whereas Ta2Pt3Se8 nanowires are p-type. Our electronic band structure calculation for Ta2Pd3Se8 nanowire reveals that from multi-ribbon to single-ribbon the band gap evolves from indirect 0.5eV in bulk to direct 1eV in single-ribbon. A functional ``NOT'' gate consisting of field-effect transistors based on these two types of complementary nanowires has also been successfully realized. Moreover, the photocurrent response of Ta2Pd3Se8 nanowire transistors has been studied as well. Ta2(Pd or Pt)3Se8 system, as an intrinsic quasi-1D material, provides a viable platform for the study of low dimensional condensed matter physics. We acknowledge the financial support from DOE and BoRSF.

  15. Specific features of low-frequency vibrational dynamics and low-temperature heat capacity of double-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Avramenko, M. V.; Roshal, S. B.

    2016-05-01

    A continuous model has been constructed for low-frequency dynamics of a double-walled carbon nanotube. The formation of the low-frequency part of the phonon spectrum of a double-walled nanotube from phonon spectra of its constituent single-walled nanotubes has been considered in the framework of the proposed approach. The influence of the environment on the phonon spectrum of a single double-walled carbon nanotube has been analyzed. A combined method has been proposed for estimating the coefficients of the van der Waals interaction between the walls of the nanotube from the spectroscopic data and the known values of the elastic moduli of graphite. The low-temperature specific heat has been calculated for doublewalled carbon nanotubes, which in the field of applicability of the model ( T < 35 K) is substantially less than the sum of specific heats of two individual single-walled nanotubes forming it.

  16. Finite element and analytical solutions for van der Pauw and four-point probe correction factors when multiple non-ideal measurement conditions coexist

    NASA Astrophysics Data System (ADS)

    Reveil, Mardochee; Sorg, Victoria C.; Cheng, Emily R.; Ezzyat, Taha; Clancy, Paulette; Thompson, Michael O.

    2017-09-01

    This paper presents an extensive collection of calculated correction factors that account for the combined effects of a wide range of non-ideal conditions often encountered in realistic four-point probe and van der Pauw experiments. In this context, "non-ideal conditions" refer to conditions that deviate from the assumptions on sample and probe characteristics made in the development of these two techniques. We examine the combined effects of contact size and sample thickness on van der Pauw measurements. In the four-point probe configuration, we examine the combined effects of varying the sample's lateral dimensions, probe placement, and sample thickness. We derive an analytical expression to calculate correction factors that account, simultaneously, for finite sample size and asymmetric probe placement in four-point probe experiments. We provide experimental validation of the analytical solution via four-point probe measurements on a thin film rectangular sample with arbitrary probe placement. The finite sample size effect is very significant in four-point probe measurements (especially for a narrow sample) and asymmetric probe placement only worsens such effects. The contribution of conduction in multilayer samples is also studied and found to be substantial; hence, we provide a map of the necessary correction factors. This library of correction factors will enable the design of resistivity measurements with improved accuracy and reproducibility over a wide range of experimental conditions.

  17. Finite element and analytical solutions for van der Pauw and four-point probe correction factors when multiple non-ideal measurement conditions coexist.

    PubMed

    Reveil, Mardochee; Sorg, Victoria C; Cheng, Emily R; Ezzyat, Taha; Clancy, Paulette; Thompson, Michael O

    2017-09-01

    This paper presents an extensive collection of calculated correction factors that account for the combined effects of a wide range of non-ideal conditions often encountered in realistic four-point probe and van der Pauw experiments. In this context, "non-ideal conditions" refer to conditions that deviate from the assumptions on sample and probe characteristics made in the development of these two techniques. We examine the combined effects of contact size and sample thickness on van der Pauw measurements. In the four-point probe configuration, we examine the combined effects of varying the sample's lateral dimensions, probe placement, and sample thickness. We derive an analytical expression to calculate correction factors that account, simultaneously, for finite sample size and asymmetric probe placement in four-point probe experiments. We provide experimental validation of the analytical solution via four-point probe measurements on a thin film rectangular sample with arbitrary probe placement. The finite sample size effect is very significant in four-point probe measurements (especially for a narrow sample) and asymmetric probe placement only worsens such effects. The contribution of conduction in multilayer samples is also studied and found to be substantial; hence, we provide a map of the necessary correction factors. This library of correction factors will enable the design of resistivity measurements with improved accuracy and reproducibility over a wide range of experimental conditions.

  18. Signatures of van der Waals binding: A coupling-constant scaling analysis

    NASA Astrophysics Data System (ADS)

    Jiao, Yang; Schröder, Elsebeth; Hyldgaard, Per

    2018-02-01

    The van der Waals (vdW) density functional (vdW-DF) method [Rep. Prog. Phys. 78, 066501 (2015), 10.1088/0034-4885/78/6/066501] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation holes. This is done in a nonlocal-correlation energy term Ecnl, which permits density functional theory calculation in the Kohn-Sham scheme. However, to map the nature of vdW forces in a fully interacting materials system, it is necessary to also account for associated kinetic-correlation energy effects. Here, we present a coupling-constant scaling analysis, which permits us to compute the kinetic-correlation energy Tcnl that is specific to the vdW-DF account of nonlocal correlations. We thus provide a more complete spatially resolved analysis of the electrodynamical-coupling nature of nonlocal-correlation binding, including vdW attraction, in both covalently and noncovalently bonded systems. We find that kinetic-correlation energy effects play a significant role in the account of vdW or dispersion interactions among molecules. Furthermore, our mapping shows that the total nonlocal-correlation binding is concentrated to pockets in the sparse electron distribution located between the material fragments.

  19. Interface thermal conductance of van der Waals monolayers on amorphous substrates

    NASA Astrophysics Data System (ADS)

    Correa, Gabriela C.; Foss, Cameron J.; Aksamija, Zlatan

    2017-03-01

    Heterostructures based on atomic monolayers are emerging as leading materials for future energy efficient and multifunctional electronics. Due to the single atom thickness of monolayers, their properties are strongly affected by interactions with the external environment. We develop a model for interface thermal conductance (ITC) in an atomic monolayer van der Waals bonded to a disordered substrate. Graphene on SiO2 is initially used in our model and contrasted against available experimental data; the model is then applied to monolayer molybdenum disulfide (MoS2) on SiO2 substrate. Our findings show the dominant carrier of heat in both graphene and MoS2 in the cross-plane direction is the flexural (ZA) phonon mode, owing to the large overlap between graphene ZA and substrate vibrational density of states. The rate of phonon transfer across the interface depends quadratically on the substrate coupling constant K a , but this interaction also causes a lifting of the lowest flexural phonon modes. As a result, ITC depends roughly linearly on the strength of the coupling between a monolayer and its substrate. We conclude that, in both graphene and MoS2 on SiO2, substrate adhesion plays a strong role in determining ITC, requiring further study of substrate coupling in TMDCs.

  20. Topological mosaics in moiré superlattices of van der Waals heterobilayers

    NASA Astrophysics Data System (ADS)

    Tong, Qingjun; Yu, Hongyi; Zhu, Qizhong; Wang, Yong; Xu, Xiaodong; Yao, Wang

    2017-04-01

    Van der Waals (vdW) heterostructures formed by two-dimensional atomic crystals provide a powerful approach towards designer condensed matter systems. Incommensurate heterobilayers with small twisting and/or lattice mismatch lead to the interesting concept of moiré superlattices, where the atomic registry is locally indistinguishable from commensurate bilayers but has local-to-local variation over long range. Here we show that such moiré superlattices can lead to periodic modulation of local topological order in vdW heterobilayers formed by two massive Dirac materials. By tuning the vdW heterojunction from normal to the inverted type-II regime via an interlayer bias, the commensurate heterobilayer can become a topological insulator (TI), depending on the interlayer hybridization controlled by the atomic registry between the vdW layers. This results in a mosaic pattern of TI regions and normal insulator (NI) regions in moiré superlattices, where topologically protected helical modes exist at the TI/NI phase boundaries. By using symmetry-based k .p and tight-binding models, we predict that this topological phenomenon can be present in inverted transition metal dichalcogenides heterobilayers. Our work points to a new means of realizing programmable and electrically switchable topological superstructures from two-dimensional arrays of TI nano-dots to one-dimensional arrays of TI nano-stripes.

  1. Nanotechnology-Enabled Optical Molecular Imaging of Breast Cancer

    DTIC Science & Technology

    2012-07-01

    Jacobus J M van Der Hoeven, Elsken van Der Wall, Petra van Der Groep, Paul J van Diest, Emile F I Comans, Urvi Joshi, et al. 2002. “Biologic correlates...William B Farrar, and Edward W Martin . 2008. “Novel perioperative imaging with 18F-FDG PET/CT and intraoperative 18F-FDG detection using a handheld gamma...n752170246r84660/. Hall, Nathan C, Stephen P Povoski, Douglas A Murrey, Michael V Knopp, and Edward W Martin . 2007. “Combined approach of perioperative 18F-FDG PET

  2. Rotational study on the van der Waals complex 1-chloro-1,1-difluoroethane-argon.

    PubMed

    Wang, Juan; Chen, Junhua; Feng, Gang; Xia, Zhining; Gou, Qian

    2018-03-15

    The rotational spectrum of the van der Waals complex formed between 1-chloro-1,1-difluoroethane and argon has been investigated by using a pulsed jet Fourier transform microwave spectrometer. Only one set of rotational transitions belonging to the lowest energy conformer has been observed and assigned, although theoretical calculations suggest six stable conformers that might be observed. The observed conformer, according to the experimental evidence from two isotopologues ( 35 Cl and 37 Cl), adopts a configuration in which the argon atom is located, close to the CF 2 Cl top, between the CCF and CCCl planes (the dihedral angle ∠ArCCCl is 65.2°). The distance between argon atom and the center of mass of CH 3 CF 2 Cl is 3.949(2) Å. The dissociation energy, with pseudo diatomic approximation, is evaluated to be 2.4kJmol -1 . Copyright © 2017 Elsevier B.V. All rights reserved.

  3. FDE-vdW: A van der Waals inclusive subsystem density-functional theory.

    PubMed

    Kevorkyants, Ruslan; Eshuis, Henk; Pavanello, Michele

    2014-07-28

    We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation-dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method. We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.

  4. FDE-vdW: A van der Waals inclusive subsystem density-functional theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kevorkyants, Ruslan; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu; Eshuis, Henk

    2014-07-28

    We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed of subsystem additive and non-additive terms. We show that an appropriate definition of the long-range correlation energy is given by the value of the non-additive correlation functional. This functional is evaluated using the fluctuation–dissipation theorem aided by a formally exact decomposition of the response functions into subsystem contributions. FDE-vdW is derived in detail and several approximate schemes are proposed, which lead to practical implementations of the method.more » We show that FDE-vdW is Casimir-Polder consistent, i.e., it reduces to the generalized Casimir-Polder formula for asymptotic inter-subsystems separations. Pilot calculations of binding energies of 13 weakly bound complexes singled out from the S22 set show a dramatic improvement upon semilocal subsystem DFT, provided that an appropriate exchange functional is employed. The convergence of FDE-vdW with basis set size is discussed, as well as its dependence on the choice of associated density functional approximant.« less

  5. Resistive sensitivity functions for van der Pauw astroid and rounded crosses and cloverleafs

    NASA Astrophysics Data System (ADS)

    Koon, Daniel; Hansen, Ole

    2014-03-01

    We have calculated the sensitivity of van der Pauw resistances to local resistive variations for circular, square and astroid discs of infinitesimal thickness, as well as for the families of rounded crosses and cloverleafs, as a function of specimen parameters, using the direct formulas of our recent paper (Koon et al. 2013 J. Appl. Phys.114 163710) applied to ``reciprocally dual geometries'' (swapped Dirichlet and Neumann boundary conditions) described by Mareš et al.(2012 Meas. Sci. Technol. 23 045004). These results show that (a) the product of any such sensitivity function times differential area, and thus (b) the ratio of any two sensitivities, is invariant under conformal mapping, allowing for the pointwise determination of the conformal mapping function. The family of rounded crosses, which is bounded in parameter space by the square, the astroid and an ``infinitesimally thin'' cross, seems to represent the best geometry for focusing transport measurements on the center of the specimen while minimizing errors due to edge- or contact-effects. Made possible by an SLU Faculty research grant.

  6. Tunneling Photocurrent Assisted by Interlayer Excitons in Staggered van der Waals Hetero-Bilayers.

    PubMed

    Luong, Dinh Hoa; Lee, Hyun Seok; Neupane, Guru Prakash; Roy, Shrawan; Ghimire, Ganesh; Lee, Jin Hee; Vu, Quoc An; Lee, Young Hee

    2017-09-01

    Vertically stacked van der Waals (vdW) heterostructures have been suggested as a robust platform for studying interfacial phenomena and related electric/optoelectronic devices. While the interlayer Coulomb interaction mediated by the vdW coupling has been extensively studied for carrier recombination processes in a diode transport, its correlation with the interlayer tunneling transport has not been elucidated. Here, a contrast is reported between tunneling and drift photocurrents tailored by the interlayer coupling strength in MoSe 2 /MoS 2 hetero-bilayers (HBs). The interfacial coupling modulated by thermal annealing is identified by the interlayer phonon coupling in Raman spectra and the emerging interlayer exciton peak in photoluminescence spectra. In strongly coupled HBs, positive photocurrents are observed owing to the inelastic band-to-band tunneling assisted by interlayer excitons that prevail over exciton recombinations. By contrast, weakly coupled HBs exhibit a negative photovoltaic diode behavior, manifested as a drift current without interlayer excitonic emissions. This study sheds light on tailoring the tunneling transport for numerous optoelectronic HB devices. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Chalcogenide-based van der Waals epitaxy: Interface conductivity of tellurium on Si(111)

    NASA Astrophysics Data System (ADS)

    Lüpke, Felix; Just, Sven; Bihlmayer, Gustav; Lanius, Martin; Luysberg, Martina; Doležal, Jiří; Neumann, Elmar; Cherepanov, Vasily; Ošt'ádal, Ivan; Mussler, Gregor; Grützmacher, Detlev; Voigtländer, Bert

    2017-07-01

    We present a combined experimental and theoretical analysis of a Te rich interface layer which represents a template for chalcogenide-based van der Waals epitaxy on Si(111). On a clean Si(111)-(1 ×1 ) surface, we find Te to form a Te/Si(111)-(1 ×1 ) reconstruction to saturate the substrate bonds. A problem arising is that such an interface layer can potentially be highly conductive, undermining the applicability of the on-top grown films in electric devices. We perform here a detailed structural analysis of the pristine Te termination and present direct measurements of its electrical conductivity by in situ distance-dependent four-probe measurements. The experimental results are analyzed with respect to density functional theory calculations and the implications of the interface termination with respect to the electrical conductivity of chalcogenide-based topological insulator thin films are discussed. In detail, we find a Te/Si(111)-(1 ×1 ) interface conductivity of σ2D Te=2.6 (5 ) ×10-7S /□ , which is small compared to the typical conductivity of topological surface states.

  8. Influence of Van der Waals interaction on the thermodynamics properties of NaCl

    NASA Astrophysics Data System (ADS)

    Marcondes, M. L.; Wentzcovitch, R. M.; Assali, L. V. C.

    2016-12-01

    Equations of state (EoS) are extremely important in several scientific domains. However, many applications require EoS parameters at high pressures and temperatures. Experimental determination of these parameters is limited in such conditions and ab initio calculations have become important in computing them. Density Functional Theory (DFT) with its various approximations for exchange and correlation energy is the method of choice, but lack of a good description of the exchange-correlation energy results in large errors in EoS parameters. It is well known that the alkali halides have been problematic from the onset and the quest for DFT functionals appropriate for such ionic and relatively weakly bonded systems has remained an active topic of research. Here we use DFT + van der Waals functionals to calculate the thermal equation of state and thermodynamic properties of the B1 NaCl phase. Our results show a remarkable improvement over the performance of standard the LDA and GGA functionals. This is hardly surprising given that ions in this system have nearly closed shell configurations.

  9. In situ Van der Pauw measurements of the Ni/YSZ anode during exposure to syngas with phosphine contaminant

    NASA Astrophysics Data System (ADS)

    Demircan, Oktay; Xu, Chunchuan; Zondlo, John; Finklea, Harry O.

    Solid oxide fuel cells (SOFCs) represent an option to provide a bridging technology for energy conversion (coal syngas) as well as a long-term technology (hydrogen from biomass). Whether the fuel is coal syngas or hydrogen from biomass, the effect of impurities on the performance of the anode is a vital question. The anode resistivity during SOFC operation with phosphine-contaminated syngas was studied using the in situ Van der Pauw method. Commercial anode-supported solid oxide fuel cells (Ni/YSZ composite anodes, YSZ electrolytes) were exposed to a synthetic coal syngas mixture (H 2, H 2O, CO, and CO 2) at a constant current and their performance evaluated periodically with electrochemical methods (cyclic voltammetry, impedance spectroscopy, and polarization curves). In one test, after 170 h of phosphine exposure, a significant degradation of cell performance (loss of cell voltage, increase of series resistance and increase of polarization resistance) was evident. The rate of voltage loss was 1.4 mV h -1. The resistivity measurements on Ni/YSZ anode by the in situ Van der Pauw method showed that there were no significant changes in anode resistivity both under clean syngas and syngas with 10 ppm PH 3. XRD analysis suggested that Ni 5P 2 and P 2O 5 are two compounds accumulated on the anode. XPS studies provided support for the presence of two phosphorus phases with different oxidation states on the external anode surface. Phosphorus, in a positive oxidation state, was observed in the anode active layer. Based on these observations, the effect of 10 ppm phosphine impurity (or its reaction products with coal syngas) is assigned to the loss of performance of the Ni/YSZ active layer next to the electrolyte, and not to any changes in the thick Ni/YSZ support layer.

  10. A comparative morphological revision of the aphid genus Myzaphis van der Goot, 1913 (Insecta: Hemiptera: Aphididae) revealed a new genus and three new species

    PubMed Central

    Barjadze, Shalva; Jensen, Andrew S.; Wieczorek, Karina

    2018-01-01

    The aphid genus Myzaphis van der Goot, 1913 from the tribe Macrosiphini is revised to include eight species. Apterous and alate viviparous females, known fundatrices and known sexual morphs (oviparous females and males) of Myzaphis bucktoni, M. juchnevitschae, M. rosarum, M. tianshanica and M. turanica are re-described and illustrated. Lectotype and paralectotypes of Myzaphis bucktoni and M. turanica are designated. The status of M. komatsubarae nomen dubium is discussed. Myzaphis avariolosa is regarded as a species belonging to the genus Ericaphis. Three new species: M. oezdemirae Kanturski & Barjadze sp. nov., M. tuatayae Kanturski & Barjadze sp. nov. from Turkey and M. rezwanii Kanturski & Barjadze sp. nov. from Iran are described and illustrated. Myzaphis bucktoni is recorded from Portugal for the first time. Diagnosis of the genus Myzaphis van der Goot, 1913 is redefined and a new genus Richardsaphis Kanturski & Barjadze gen. nov. is erected with the type species R. canadensis (Richards) comb. nov. Richardsaphis is for the first time recorded from the USA and hitherto unknown oviparous female and alate male are described and illustrated. Original keys to species of the genus Myzaphis and aphid genera of the tribe Macrosiphini with 2-2-2 first tarsal chaetotaxy are also provided. PMID:29543813

  11. Finite-Size Effects on the Behavior of the Susceptibility in van der Waals Films Bounded by Strongly Absorbing Substrates

    NASA Technical Reports Server (NTRS)

    Dantchev, Daniel; Rudnick, Joseph; Barmatz, M.

    2007-01-01

    We study critical point finite-size effects in the case of the susceptibility of a film in which interactions are characterized by a van der Waals-type power law tail. The geometry is appropriate to a slab-like system with two bounding surfaces. Boundary conditions are consistent with surfaces that both prefer the same phase in the low temperature, or broken symmetry, state. We take into account both interactions within the system and interactions between the constituents of the system and the material surrounding it. Specific predictions are made with respect to the behavior of 3He and 4He films in the vicinity of their respective liquid-vapor critical points.

  12. Quantifying electronic band interactions in van der Waals materials using angle-resolved reflected-electron spectroscopy.

    PubMed

    Jobst, Johannes; van der Torren, Alexander J H; Krasovskii, Eugene E; Balgley, Jesse; Dean, Cory R; Tromp, Rudolf M; van der Molen, Sense Jan

    2016-11-29

    High electron mobility is one of graphene's key properties, exploited for applications and fundamental research alike. Highest mobility values are found in heterostructures of graphene and hexagonal boron nitride, which consequently are widely used. However, surprisingly little is known about the interaction between the electronic states of these layered systems. Rather pragmatically, it is assumed that these do not couple significantly. Here we study the unoccupied band structure of graphite, boron nitride and their heterostructures using angle-resolved reflected-electron spectroscopy. We demonstrate that graphene and boron nitride bands do not interact over a wide energy range, despite their very similar dispersions. The method we use can be generally applied to study interactions in van der Waals systems, that is, artificial stacks of layered materials. With this we can quantitatively understand the 'chemistry of layers' by which novel materials are created via electronic coupling between the layers they are composed of.

  13. Tuning the Schottky barrier in the arsenene/graphene van der Waals heterostructures by electric field

    NASA Astrophysics Data System (ADS)

    Li, Wei; Wang, Tian-Xing; Dai, Xian-Qi; Wang, Xiao-Long; Ma, Ya-Qiang; Chang, Shan-Shan; Tang, Ya-Nan

    2017-04-01

    Using density functional theory calculations, we investigate the electronic properties of arsenene/graphene van der Waals (vdW) heterostructures by applying external electric field perpendicular to the layers. It is demonstrated that weak vdW interactions dominate between arsenene and graphene with their intrinsic electronic properties preserved. We find that an n-type Schottky contact is formed at the arsenene/graphene interface with a Schottky barrier of 0.54 eV. Moreover, the vertical electric field can not only control the Schottky barrier height but also the Schottky contacts (n-type and p-type) and Ohmic contacts (n-type) at the interface. Tunable p-type doping in graphene is achieved under the negative electric field because electrons can transfer from the Dirac point of graphene to the conduction band of arsenene. The present study would open a new avenue for application of ultrathin arsenene/graphene heterostructures in future nano- and optoelectronics.

  14. Anisotropic contribution to the van der Waals and the Casimir-Polder energies for CO2 and CH4 molecules near surfaces and thin films

    NASA Astrophysics Data System (ADS)

    Thiyam, Priyadarshini; Parashar, Prachi; Shajesh, K. V.; Persson, Clas; Schaden, Martin; Brevik, Iver; Parsons, Drew F.; Milton, Kimball A.; Malyi, Oleksandr I.; Boström, Mathias

    2015-11-01

    In order to understand why carbon dioxide (CO2) and methane (CH4) molecules interact differently with surfaces, we investigate the Casimir-Polder energy of a linearly polarizable CO2 molecule and an isotropically polarizable CH4 molecule in front of an atomically thin gold film and an amorphous silica slab. We quantitatively analyze how the anisotropy in the polarizability of the molecule influences the van der Waals contribution to the binding energy of the molecule.

  15. Sub-bandgap Voltage Electroluminescence and Magneto-oscillations in a WSe2 Light-Emitting van der Waals Heterostructure.

    PubMed

    Binder, Johannes; Withers, Freddie; Molas, Maciej R; Faugeras, Clement; Nogajewski, Karol; Watanabe, Kenji; Taniguchi, Takashi; Kozikov, Aleksey; Geim, Andre K; Novoselov, Kostya S; Potemski, Marek

    2017-03-08

    We report on experimental investigations of an electrically driven WSe 2 based light-emitting van der Waals heterostructure. We observe a threshold voltage for electroluminescence significantly lower than the corresponding single particle band gap of monolayer WSe 2 . This observation can be interpreted by considering the Coulomb interaction and a tunneling process involving excitons, well beyond the picture of independent charge carriers. An applied magnetic field reveals pronounced magneto-oscillations in the electroluminescence of the free exciton emission intensity with a 1/B periodicity. This effect is ascribed to a modulation of the tunneling probability resulting from the Landau quantization in the graphene electrodes. A sharp feature in the differential conductance indicates that the Fermi level is pinned and allows for an estimation of the acceptor binding energy.

  16. Electric field modulation of Schottky barrier height in graphene/MoSe{sub 2} van der Waals heterointerface

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sata, Yohta; Moriya, Rai, E-mail: moriyar@iis.u-tokyo.ac.jp, E-mail: tmachida@iis.u-tokyo.ac.jp; Morikawa, Sei

    2015-07-13

    We demonstrate a vertical field-effect transistor based on a graphene/MoSe{sub 2} van der Waals (vdW) heterostructure. The vdW interface between the graphene and MoSe{sub 2} exhibits a Schottky barrier with an ideality factor of around 1.3, suggesting a high-quality interface. Owing to the low density of states in graphene, the position of the Fermi level in the graphene can be strongly modulated by an external electric field. Therefore, the Schottky barrier height at the graphene/MoSe{sub 2} vdW interface is also modulated. We demonstrate a large current ON-OFF ratio of 10{sup 5}. These results point to the potential high performance ofmore » the graphene/MoSe{sub 2} vdW heterostructure for electronics applications.« less

  17. Bandgap engineering in van der Waals heterostructures of blue phosphorene and MoS{sub 2}: A first principles calculation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhang, Z.Y.; Si, M.S., E-mail: sims@lzu.edu.cn; Peng, S.L.

    2015-11-15

    Blue phosphorene (BP) was theoretically predicted to be thermally stable recently. Considering its similar in-layer hexagonal lattice to MoS{sub 2}, MoS{sub 2} could be an appropriate substrate to grow BP in experiments. In this work, the van der Waals (vdW) heterostructures are constructed by stacking BP on top of MoS{sub 2}. The thermal stability and electronic structures are evaluated based on first principles calculations with vdW-corrected exchange-correlation functional. The formation of the heterostructures is demonstrated to be exothermic and the most stable stacking configuration is confirmed. The heterostructures BP/MoS{sub 2} preserve both the properties of BP and MoS{sub 2} butmore » exhibit relatively narrower bandgaps due to the interlayer coupling effect. The band structures can be further engineered by applying external electric fields. An indirect–direct bandgap transition in bilayer BP/MoS{sub 2} is demonstrated to be controlled by the symmetry property of the built-in electric dipole fields. - Graphical abstract: An indirect-direct band gap transition occurs in van der Waals heterostructure of MoS{sub 2}/BP under external electric fields which is demonstrated to be controlled by the symmetry of the built-in electric dipole fields. - Highlights: • The stacking of heterostructures of BP/MoS{sub 2} is demonstrated to be exothermic. • This suggests that it is possible to grow BP using MoS{sub 2} as the substrate. • The band structures of the heterostructures are exploited. • It realizes an indirect–direct gap transition under external electric fields. • The symmetry of the built-in electric dipole fields controls such gap transition.« less

  18. Quantifying electronic band interactions in van der Waals materials using angle-resolved reflected-electron spectroscopy

    PubMed Central

    Jobst, Johannes; van der Torren, Alexander J. H.; Krasovskii, Eugene E.; Balgley, Jesse; Dean, Cory R.; Tromp, Rudolf M.; van der Molen, Sense Jan

    2016-01-01

    High electron mobility is one of graphene's key properties, exploited for applications and fundamental research alike. Highest mobility values are found in heterostructures of graphene and hexagonal boron nitride, which consequently are widely used. However, surprisingly little is known about the interaction between the electronic states of these layered systems. Rather pragmatically, it is assumed that these do not couple significantly. Here we study the unoccupied band structure of graphite, boron nitride and their heterostructures using angle-resolved reflected-electron spectroscopy. We demonstrate that graphene and boron nitride bands do not interact over a wide energy range, despite their very similar dispersions. The method we use can be generally applied to study interactions in van der Waals systems, that is, artificial stacks of layered materials. With this we can quantitatively understand the ‘chemistry of layers' by which novel materials are created via electronic coupling between the layers they are composed of. PMID:27897180

  19. Crystal-phase intergradation in InAs nanostructures grown by van der Waals heteroepitaxy on graphene

    NASA Astrophysics Data System (ADS)

    Choi, Ji Eun; Yoo, Jinkyoung; Lee, Donghwa; Hong, Young Joon; Fukui, Takashi

    2018-04-01

    This study demonstrates the crystal-phase intergradation of InAs nanostructures grown on graphene via van der Waals epitaxy. InAs nanostructures with diverse diameters are yielded on graphene. High-resolution transmission electron microscopy (HR-TEM) reveals two crystallographic features of (i) wurtzite (WZ)-to-zinc blende (ZB) intergradation along the growth direction of InAs nanostructures and (ii) an increased mean fraction of ZB according to diameter increment. Based on the HR-TEM observations, a crystal-phase intergradation diagram is depicted. We discuss how the formation of a WZ-rich phase during the initial growth stage is an effective way of releasing heterointerfacial stress endowed by the lattice mismatch of InAs/graphene for energy minimization in terms of less in-plane lattice mismatching between WZ-InAs and graphene. The WZ-to-ZB evolution is responsible for the attenuation of the bottom-to-top surface charge interaction as growth proceeds.

  20. Surface instability of an imperfectly bonded thin elastic film under surface van der Waals forces

    NASA Astrophysics Data System (ADS)

    Wang, Xu; Jing, Rong

    2017-02-01

    This paper studies surface instability of a thin elastic film imperfectly bonded to a rigid substrate interacting with a rigid contactor through van der Waals forces under plane strain conditions. The film-substrate interface is modeled as a linear spring with vanishing thickness described in terms of the normal and tangential interface parameters. Depending on the ratio of the two imperfect interface parameters, the critical value of the Poisson's ratio for the occurrence of surface wrinkling in the absence of surface energy can be greater than, equal to, or smaller than 0.25, which is the critical Poisson's ratio for a perfect film-substrate interface. The critical surface energy for the inhibition of the surface wrinkling is also obtained. Finally, we propose a very simple and effective method to study the surface instability of a multilayered elastic film with imperfect interfaces interacting with a rigid contactor or with another multilayered elastic film (or a multilayered simply supported plate) with imperfect interfaces.

  1. Gold nanoparticle assemblies stabilized by bis(phthalocyaninato)lanthanide(III) complexes through van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Noda, Yuki; Noro, Shin-Ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi

    2014-01-01

    Gold nanoparticle assemblies possess diverse application potential, ranging from industrial nanotechnology to medical biotechnology. Because the structures and properties of assemblies are directly affected by the stabilization mechanism between the organic molecules serving as protecting ligands and the gold nanoparticle surface, it is crucial to find and investigate new stabilization mechanisms. Here, we report that π-conjugated phthalocyanine rings can serve as stabilizing ligands for gold nanoparticles. Bis(phthalocyaninato)lutetium(III) (LuPc2) or bis(phthalocyaninato)terbium(III) (TbPc2), even though complex, do not have specific binding units and stabilize gold nanoparticles through van der Waals interaction between parallel adsorbed phthalocyanine ligands and the gold nanoparticle surface. AC magnetic measurements and the electron-transport properties of the assemblies give direct evidence that the phthalocyanines are isolated from each other. Each nanoparticle shows weak electronic coupling despite the short internanoparticle distance (~1 nm), suggesting Efros-Shklovskii-type variable-range hopping and collective single-electron tunnelling behaviours.

  2. Chemical free device fabrication of two dimensional van der Waals materials based transistors by using one-off stamping

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lee, Young Tack, E-mail: 023273@kist.re.kr, E-mail: stunalren@gmail.com; Choi, Won Kook; Materials and Life Science Research Division, Korea Institute of Science and Technology

    We report on a chemical free one-off imprinting method to fabricate two dimensional (2D) van der Waals (vdWs) materials based transistors. Such one-off imprinting technique is the simplest and effective way to prevent unintentional chemical reaction or damage of 2D vdWs active channel during device fabrication process. 2D MoS{sub 2} nanosheets based transistors with a hexagonal-boron-nitride (h-BN) passivation layer, prepared by one-off imprinting, show negligible variations of transfer characteristics after chemical vapor deposition process. In addition, this method enables the fabrication of all 2D MoS{sub 2} transistors consisting of h-BN gate insulator, and graphene source/drain and gate electrodes without anymore » chemical damage.« less

  3. Phonon-coupled ultrafast interlayer charge oscillation at van der Waals heterostructure interfaces

    NASA Astrophysics Data System (ADS)

    Zheng, Qijing; Xie, Yu; Lan, Zhenggang; Prezhdo, Oleg V.; Saidi, Wissam A.; Zhao, Jin

    2018-05-01

    Van der Waals (vdW) heterostructures of transition-metal dichalcogenide (TMD) semiconductors are central not only for fundamental science, but also for electro- and optical-device technologies where the interfacial charge transfer is a key factor. Ultrafast interfacial charge dynamics has been intensively studied, however, the atomic scale insights into the effects of the electron-phonon (e-p) coupling are still lacking. In this paper, using time dependent ab initio nonadiabatic molecular dynamics, we study the ultrafast interfacial charge transfer dynamics of two different TMD heterostructures MoS2/WS2 and MoSe2/WSe2 , which have similar band structures but different phonon frequencies. We found that MoSe2/WSe2 has softer phonon modes compared to MoS2/WS2 , and thus phonon-coupled charge oscillation can be excited with sufficient phonon excitations at room temperature. In contrast, for MoS2/WS2 , phonon-coupled interlayer charge oscillations are not easily excitable. Our study provides an atomic level understanding on how the phonon excitation and e-p coupling affect the interlayer charge transfer dynamics, which is valuable for both the fundamental understanding of ultrafast dynamics at vdW hetero-interfaces and the design of novel quasi-two-dimensional devices for optoelectronic and photovoltaic applications.

  4. Interfacial properties of black phosphorus/transition metal carbide van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Yuan, Hao; Li, Zhenyu

    2018-06-01

    Owing to its outstanding electronic properties, black phosphorus (BP) is considered as a promising material for next-generation optoelectronic devices. In this work, devices based on BP/MXene (Zr n+1C n T2, T = O, F, OH, n = 1, 2) van der Waals (vdW) heterostructures are designed via first-principles calculations. Zr n+1C n T2 compositions with appropriate work functions lead to the formation of Ohmic contact with BP in the vertical direction. Low Schottky barriers are found along the lateral direction in BP/Zr2CF2, BP/Zr2CO2H2, BP/Zr3C2F2, and BP/Zr3C2O2H2 bilayers, and BP/Zr3C2O2 even exhibits Ohmic contact behavior. BP/Zr2CO2 is a semiconducting heterostructure with type-II band alignment, which facilitates the separation of electron-hole pairs. The band structure of BP/Zr2CO2 can be effectively tuned via a perpendicular electric field, and BP is predicted to undergo a transition from donor to acceptor at a 0.4 V/Å electric field. The versatile electronic properties of the BP/MXene heterostructures examined in this work highlight their promising potential for applications in electronics.

  5. h-BN/graphene van der Waals vertical heterostructure: a fully spin-polarized photocurrent generator.

    PubMed

    Tao, Xixi; Zhang, Lei; Zheng, Xiaohong; Hao, Hua; Wang, Xianlong; Song, Lingling; Zeng, Zhi; Guo, Hong

    2017-12-21

    By constructing transport junctions using graphene-based van der Waals (vdW) heterostructures in which a zigzag-edged graphene nanoribbon (ZGNR) is sandwiched between two hexagonal boron-nitride sheets, we computationally demonstrate a new scheme for generating perfect spin-polarized quantum transport in ZGNRs by light irradiation. The mechanism lies in the lift of spin degeneracy of ZGNR induced by the stagger potential it receives from the BN sheets and the subsequent possibility of single spin excitation of electrons from the valence band to the conduction band by properly tuning the photon energy. This scheme is rather robust in that we always achieve desirable results irrespective of whether we decrease or increase the interlayer distance by applying compressive or tensile strain vertically to the sheets or shift the BN sheets in-plane relative to the graphene nanoribbons. More importantly, this scheme overcomes the long-standing difficulties in traditional ways of using solely electrical field or chemical modification for obtaining half-metallic transport in ZGNRs and thus paves a more feasible way for their application in spintronics.

  6. Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Ferri, Nicola; Ambrosetti, Alberto; Tkatchenko, Alexandre

    2017-07-01

    Electronic charge rearrangements at interfaces between organic molecules and solid surfaces play a key role in a wide range of applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. It is common to utilize electrostatics and Pauli pushback to control the interface electronic properties, while the ubiquitous van der Waals (vdW) interactions are often considered to have a negligible direct contribution (beyond the obvious structural relaxation). Here, we apply a fully self-consistent Tkatchenko-Scheffler vdW density functional to demonstrate that the weak vdW interactions can induce sizable charge rearrangements at hybrid metal/organic systems (HMOS). The complex vdW correlation potential smears out the interfacial electronic density, thereby reducing the charge transfer in HMOS, changes the interface work functions by up to 0.2 eV, and increases the interface dipole moment by up to 0.3 Debye. Our results suggest that vdW interactions should be considered as an additional control parameter in the design of hybrid interfaces with the desired electronic properties.

  7. Dual-gated MoS2/WSe2 van der Waals tunnel diodes and transistors.

    PubMed

    Roy, Tania; Tosun, Mahmut; Cao, Xi; Fang, Hui; Lien, Der-Hsien; Zhao, Peida; Chen, Yu-Ze; Chueh, Yu-Lun; Guo, Jing; Javey, Ali

    2015-02-24

    Two-dimensional layered semiconductors present a promising material platform for band-to-band-tunneling devices given their homogeneous band edge steepness due to their atomically flat thickness. Here, we experimentally demonstrate interlayer band-to-band tunneling in vertical MoS2/WSe2 van der Waals (vdW) heterostructures using a dual-gate device architecture. The electric potential and carrier concentration of MoS2 and WSe2 layers are independently controlled by the two symmetric gates. The same device can be gate modulated to behave as either an Esaki diode with negative differential resistance, a backward diode with large reverse bias tunneling current, or a forward rectifying diode with low reverse bias current. Notably, a high gate coupling efficiency of ∼80% is obtained for tuning the interlayer band alignments, arising from weak electrostatic screening by the atomically thin layers. This work presents an advance in the fundamental understanding of the interlayer coupling and electron tunneling in semiconductor vdW heterostructures with important implications toward the design of atomically thin tunnel transistors.

  8. Van der Waals interactions between planar substrate and tubular lipid membranes undergoing pearling instability

    NASA Astrophysics Data System (ADS)

    Valchev, G. S.; Djondjorov, P. A.; Vassilev, V. M.; Dantchev, D. M.

    2017-10-01

    In the current article we study the behavior of the van der Waals force between a planar substrate and an axisymmetric bilayer lipid membrane undergoing pearling instability, caused by uniform hydrostatic pressure difference. To do so, the recently suggested "surface integration approach" is used, which can be considered a generalization of the well known and widely used Derjaguin approximation. The static equilibrium shape after the occurrence of the instability is described in the framework of Helfrich's spontaneous curvature model. Some specific classes of exact analytical solutions to the corresponding shape equation are considered, and the components of the respective position vectors given in terms of elliptic integrals and Jacobi elliptic functions. The mutual orientation between the interacting objects is chosen such that the axis of revolution of the distorted cylinder be parallel to the plane bounding the substrate. Based on the discussed models and approaches we made some estimations for the studied force in real experimentally realizable systems, thus showing the possibility of pearling as an useful technique for reduction of the adhesion in variety of industrial processes using lipid membranes as carriers.

  9. Black phosphorus-monolayer MoS2 van der Waals heterojunction p-n diode.

    PubMed

    Deng, Yexin; Luo, Zhe; Conrad, Nathan J; Liu, Han; Gong, Yongji; Najmaei, Sina; Ajayan, Pulickel M; Lou, Jun; Xu, Xianfan; Ye, Peide D

    2014-08-26

    Phosphorene, a elemental 2D material, which is the monolayer of black phosphorus, has been mechanically exfoliated recently. In its bulk form, black phosphorus shows high carrier mobility (∼10,000 cm(2)/V·s) and a ∼0.3 eV direct band gap. Well-behaved p-type field-effect transistors with mobilities of up to 1000 cm(2)/V·s, as well as phototransistors, have been demonstrated on few-layer black phosphorus, showing its promise for electronics and optoelectronics applications due to its high hole mobility and thickness-dependent direct band gap. However, p–n junctions, the basic building blocks of modern electronic and optoelectronic devices, have not yet been realized based on black phosphorus. In this paper, we demonstrate a gate-tunable p–n diode based on a p-type black phosphorus/n-type monolayer MoS2 van der Waals p–n heterojunction. Upon illumination, these ultrathin p–n diodes show a maximum photodetection responsivity of 418 mA/W at the wavelength of 633 nm and photovoltaic energy conversion with an external quantum efficiency of 0.3%. These p–n diodes show promise for broad-band photodetection and solar energy harvesting.

  10. Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier

    PubMed Central

    Liu, Yuanyue; Stradins, Paul; Wei, Su-Huai

    2016-01-01

    Two-dimensional (2D) semiconductors have shown great potential for electronic and optoelectronic applications. However, their development is limited by a large Schottky barrier (SB) at the metal-semiconductor junction (MSJ), which is difficult to tune by using conventional metals because of the effect of strong Fermi level pinning (FLP). We show that this problem can be overcome by using 2D metals, which are bounded with 2D semiconductors through van der Waals (vdW) interactions. This success relies on a weak FLP at the vdW MSJ, which is attributed to the suppression of metal-induced gap states. Consequently, the SB becomes tunable and can vanish with proper 2D metals (for example, H-NbS2). This work not only offers new insights into the fundamental properties of heterojunctions but also uncovers the great potential of 2D metals for device applications. PMID:27152360

  11. High-Performance Photovoltaic Detector Based on MoTe2 /MoS2 Van der Waals Heterostructure.

    PubMed

    Chen, Yan; Wang, Xudong; Wu, Guangjian; Wang, Zhen; Fang, Hehai; Lin, Tie; Sun, Shuo; Shen, Hong; Hu, Weida; Wang, Jianlu; Sun, Jinglan; Meng, Xiangjian; Chu, Junhao

    2018-03-01

    Van der Waals heterostructures based on 2D layered materials have received wide attention for their multiple applications in optoelectronic devices, such as solar cells, light-emitting devices, and photodiodes. In this work, high-performance photovoltaic photodetectors based on MoTe 2 /MoS 2 vertical heterojunctions are demonstrated by exfoliating-restacking approach. The fundamental electric properties and band structures of the junction are revealed and analyzed. It is shown that this kind of photodetectors can operate under zero bias with high on/off ratio (>10 5 ) and ultralow dark current (≈3 pA). Moreover, a fast response time of 60 µs and high photoresponsivity of 46 mA W -1 are also attained at room temperature. The junctions based on 2D materials are expected to constitute the ultimate functional elements of nanoscale electronic and optoelectronic applications. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier

    DOE PAGES

    Liu, Yuanyue; Stradins, Paul; Wei, Su -Huai

    2016-04-22

    Two-dimensional (2D) semiconductors have shown great potential for electronic and optoelectronic applications. However, their development is limited by a large Schottky barrier (SB) at the metal-semiconductor junction (MSJ), which is difficult to tune by using conventional metals because of the effect of strong Fermi level pinning (FLP). We show that this problem can be overcome by using 2D metals, which are bounded with 2D semiconductors through van der Waals (vdW) interactions. This success relies on a weak FLP at the vdW MSJ, which is attributed to the suppression of metal-induced gap states. Consequently, the SB becomes tunable and can vanishmore » with proper 2D metals (for example, H-NbS2). This work not only offers new insights into the fundamental properties of heterojunctions but also uncovers the great potential of 2D metals for device applications.« less

  13. A semi-floating gate memory based on van der Waals heterostructures for quasi-non-volatile applications

    NASA Astrophysics Data System (ADS)

    Liu, Chunsen; Yan, Xiao; Song, Xiongfei; Ding, Shijin; Zhang, David Wei; Zhou, Peng

    2018-05-01

    As conventional circuits based on field-effect transistors are approaching their physical limits due to quantum phenomena, semi-floating gate transistors have emerged as an alternative ultrafast and silicon-compatible technology. Here, we show a quasi-non-volatile memory featuring a semi-floating gate architecture with band-engineered van der Waals heterostructures. This two-dimensional semi-floating gate memory demonstrates 156 times longer refresh time with respect to that of dynamic random access memory and ultrahigh-speed writing operations on nanosecond timescales. The semi-floating gate architecture greatly enhances the writing operation performance and is approximately 106 times faster than other memories based on two-dimensional materials. The demonstrated characteristics suggest that the quasi-non-volatile memory has the potential to bridge the gap between volatile and non-volatile memory technologies and decrease the power consumption required for frequent refresh operations, enabling a high-speed and low-power random access memory.

  14. Effect of adding Te to layered GaSe crystals to increase the van der Waals bonding force

    NASA Astrophysics Data System (ADS)

    Tanabe, Tadao; Zhao, Shu; Sato, Yohei; Oyama, Yutaka

    2017-10-01

    The interplanar binding strength of layered GaSe1-xTex crystals was directly measured using a tensile testing machine. The GaSe1-xTex crystals were grown by a low temperature liquid phase solution method under a controlled Se vapor pressure. The stoichiometry-controlled GaSe1-xTex crystal has the ɛ-polytype structure of GaSe, where the Te atoms are substituted for some of the Se atoms in the GaSe crystal. The effect of adding Te on the bonding strength between the GaSe layers was determined from direct measurements of the van der Waals bonding energy. The bonding energy was increased from 0.023 × 106 N/m2 for GaSe to 0.16 × 106 N/m2 for GaSe1-xTex (x = 0.106).

  15. Vertical electron transport in van der Waals heterostructures with graphene layers

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ryzhii, V., E-mail: v-ryzhii@riec.tohoku.ac.jp; Center for Photonics and Infrared Engineering, Bauman Moscow State Technical University and Institute of Ultra High Frequency Semiconductor Electronics of RAS, Moscow 111005; Otsuji, T.

    We propose and analyze an analytical model for the self-consistent description of the vertical electron transport in van der Waals graphene-layer (GL) heterostructures with the GLs separated by the barriers layers. The top and bottom GLs serve as the structure emitter and collector. The vertical electron transport in such structures is associated with the propagation of the electrons thermionically emitted from GLs above the inter-GL barriers. The model under consideration describes the processes of the electron thermionic emission from and the electron capture to GLs. It accounts for the nonuniformity of the self-consistent electric field governed by the Poisson equationmore » which accounts for the variation of the electron population in GLs. The model takes also under consideration the cooling of electrons in the emitter layer due to the Peltier effect. We find the spatial distributions of the electric field and potential with the high-electric-field domain near the emitter GL in the GL heterostructures with different numbers of GLs. Using the obtained spatial distributions of the electric field, we calculate the current-voltage characteristics. We demonstrate that the Peltier cooling of the two-dimensional electron gas in the emitter GL can strongly affect the current-voltage characteristics resulting in their saturation. The obtained results can be important for the optimization of the hot-electron bolometric terahertz detectors and different devices based on GL heterostructures.« less

  16. van der Waals epitaxy of CdTe thin film on graphene

    NASA Astrophysics Data System (ADS)

    Mohanty, Dibyajyoti; Xie, Weiyu; Wang, Yiping; Lu, Zonghuan; Shi, Jian; Zhang, Shengbai; Wang, Gwo-Ching; Lu, Toh-Ming; Bhat, Ishwara B.

    2016-10-01

    van der Waals epitaxy (vdWE) facilitates the epitaxial growth of materials having a large lattice mismatch with the substrate. Although vdWE of two-dimensional (2D) materials on 2D materials have been extensively studied, the vdWE for three-dimensional (3D) materials on 2D substrates remains a challenge. It is perceived that a 2D substrate passes little information to dictate the 3D growth. In this article, we demonstrated the vdWE growth of the CdTe(111) thin film on a graphene buffered SiO2/Si substrate using metalorganic chemical vapor deposition technique, despite a 46% large lattice mismatch between CdTe and graphene and a symmetry change from cubic to hexagonal. Our CdTe films produce a very narrow X-ray rocking curve, and the X-ray pole figure analysis showed 12 CdTe (111) peaks at a chi angle of 70°. This was attributed to two sets of parallel epitaxy of CdTe on graphene with a 30° relative orientation giving rise to a 12-fold symmetry in the pole figure. First-principles calculations reveal that, despite the relatively small energy differences, the graphene buffer layer does pass epitaxial information to CdTe as the parallel epitaxy, obtained in the experiment, is energetically favored. The work paves a way for the growth of high quality CdTe film on a large area as well as on the amorphous substrates.

  17. Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces

    NASA Astrophysics Data System (ADS)

    Liu, Bin; Cheng, Lei; Curtiss, Larry; Greeley, Jeffrey

    2014-04-01

    The hydrogenation of furfural to furfuryl alcohol on Pd(111), Cu(111) and Pt(111) is studied with both standard Density Functional Theory (DFT)-GGA functionals and with van der Waals-corrected density functionals. VdW-DF functionals, including optPBE, optB88, optB86b, and Grimme's method, are used to optimize the adsorption configurations of furfural, furfuryl alcohol, and related intermediates resulting from hydrogenation of furfural, and the results are compared to corresponding values determined with GGA functionals, including PW91 and PBE. On Pd(111) and Pt(111), the adsorption geometries of the intermediates are not noticeably different between the two classes of functionals, while on Cu(111), modest changes are seen in both the perpendicular distance and the orientation of the aromatic ring with respect to the planar surface. In general, the binding energies increase substantially in magnitude as a result of van der Waals contributions on all metals. In contrast, however, dispersion effects on the kinetics of hydrogenation are relatively small. It is found that activation barriers are not significantly affected by the inclusion of dispersion effects, and a Brønsted-Evans-Polanyi relationship developed solely from PW91 calculations on Pd(111) is capable of describing corresponding results on Cu(111) and Pt(111), even when the dispersion effects are included. Finally, the reaction energies and barriers derived from the dispersion-corrected and pure GGA calculations are used to plot simple potential energy profiles for furfural hydrogenation to furfuryl alcohol on the three considered metals, and an approximately constant downshift of the energetics due to the dispersion corrections is observed.

  18. A combining rule calculation of the ground-state van der Waals potentials of the magnesium rare-gas complexes

    NASA Astrophysics Data System (ADS)

    Saidi, Samah; Alharzali, Nissrin; Berriche, Hamid

    2017-04-01

    The potential energy curves and spectroscopic constants of the ground-state of the Mg-Rg (Rg = He, Ne, Ar, Kr, and Xe) van der Waals complexes are generated by the Tang-Toennies potential model and a set of derived combining rules. The parameters of the model are calculated from the potentials of the homonuclear magnesium and rare-gas dimers. The predicted spectroscopic constants are comparable to other available theoretical and experimental results, except in the case of Mg-He, we note that there are large differences between various determinations. Moreover, in order to reveal relative differences between species more obviously we calculated the reduced potential of these five systems. The curves are clumped closely together, but at intermediate range the Mg-He reduced potential is clearly very different from the others.

  19. Probing hydrogen bond potentials via combination band spectroscopy: A near infrared study of the geared bend/van der Waals stretch intermolecular modes in (HF)2

    NASA Astrophysics Data System (ADS)

    Anderson, David T.; Davis, Scott; Nesbitt, David J.

    1996-04-01

    High resolution near infrared spectra of the two lowest frequency intermolecular modes in HF-stretch excited states of (HF)2 have been characterized using a slit-jet infrared spectrometer. In the spectral region surveyed, ten vibration-rotation-tunneling (VRT) bands are observed and assigned to the low frequency ``van der Waals stretch'' (ν4) and ``geared bend'' (ν5) intermolecular modes, in combination with either the hydrogen bond acceptor (ν1) or donor (ν2) high-frequency intramolecular HF stretches. Analysis of the rotationally resolved spectra provide intermolecular frequencies, rotational constants, tunneling splittings, and predissociation rates for the ν4/ν5 intermolecular excited states. The intermolecular vibrational frequencies in the combination states display a systematic dependence on intramolecular redshift that allows far-IR intermolecular frequencies to be reliably extrapolated from the near-IR data. Approximately tenfold increases in the hydrogen bond interconversion tunneling splittings with either ν4 or ν5 excitation indicate that both intermolecular modes correlate strongly to the tunneling coordinate. The high resolution VRT line shapes reveal mode specific predissociation broadening sensitive predominantly to intramolecular excitation, with weaker but significant additional effects due to low frequency intermolecular excitation. Analysis of the high resolution spectroscopic data for these ν4 and ν5 combination bands suggests strong state mixing between what has previously been considered van der Waals stretch and geared bend degrees of freedom.

  20. Schottky barrier tuning of the graphene/SnS2 van der Waals heterostructures through electric field

    NASA Astrophysics Data System (ADS)

    Zhang, Fang; Li, Wei; Ma, Yaqiang; Dai, Xianqi

    2018-03-01

    Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their single components. The effects of external electric field (Eext) on the electronic structures of monolayer SnS2 with graphene hybrid heterobilayers are studied by using the first-principle calculations. It is demonstrated that the intrinsic electronic properties of SnS2 and graphene are quite well preserved due to the weak van der Waals (vdW) interactions. We find that the n-type Schottky contacts with the significantly small Schottky barrier are formed at the graphene/SnS2 interface. In the graphene/SnS2 heterostructure, the vertical Eext can control not only the Schottky barriers (n-type and p-type) but also contact types (Schottky contact or Ohmic contact) at the interface. The present study would open a new avenue for application of ultrathin graphene/SnS2 heterostructures in future nano- and optoelectronics.

  1. Van der Waals epitaxy of functional MoO{sub 2} film on mica for flexible electronics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ma, Chun-Hao; Department of Materials Science and Engineering, National Chiao Tung University, Hsinchu 30010, Taiwan; Lin, Jheng-Cyuan

    Flexible electronics have a great potential to impact consumer electronics and with that our daily life. Currently, no direct growth of epitaxial functional oxides on commercially available flexible substrates is possible. In this study, in order to address this challenge, muscovite, a common layered oxide, is used as a flexible substrate that is chemically similar to typical functional oxides. We fabricated epitaxial MoO{sub 2} films on muscovite via pulsed laser deposition technique. A combination of X-ray diffraction and transmission electron microscopy confirms van der Waals epitaxy of the heterostructures. The electrical transport properties of MoO{sub 2} films are similar tomore » those of the bulk. Flexible or free-standing MoO{sub 2} thin film can be obtained and serve as a template to integrate additional functional oxide layers. Our study demonstrates a remarkable concept to create flexible electronics based on functional oxides.« less

  2. Tunable Schottky barrier and electronic properties in borophene/g-C2N van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Jiang, J. W.; Wang, X. C.; Song, Y.; Mi, W. B.

    2018-05-01

    By stacking different layers of two dimensional (2D) monolayer materials, the electronic properties of the 2D van der Waals (vdW) heterostructures can be tailored. However, the Schottky barrier formed between 2D semiconductor and metallic electrode has greatly limited the application of 2D semiconductor in nanoelectronic and optoelectronic devices. Herewith, we investigate the electronic properties of borophene/g-C2N vdW heterostructures by first-principles calculations. The results indicate that electronic structures of borophene and g-C2N are preserved in borophene/g-C2N vdW heterostructures. Meanwhile, upon the external electric field, a transition from the n-type Schottky contact to Ohmic contact is induced, and the carrier concentration between the borophene and g-C2N interfaces can be tuned. These results are expected to provide useful insight in the nanoelectronic and optoelectronic devices based on the borophene/g-C2N vdW heterostructures.

  3. Imaginary-frequency polarizability and van der Waals force constants of two-electron atoms, with rigorous bounds

    NASA Technical Reports Server (NTRS)

    Glover, R. M.; Weinhold, F.

    1977-01-01

    Variational functionals of Braunn and Rebane (1972) for the imagery-frequency polarizability (IFP) have been generalized by the method of Gramian inequalities to give rigorous upper and lower bounds, valid even when the true (but unknown) unperturbed wavefunction must be represented by a variational approximation. Using these formulas in conjunction with flexible variational trial functions, tight error bounds are computed for the IFP and the associated two- and three-body van der Waals interaction constants of the ground 1(1S) and metastable 2(1,3S) states of He and Li(+). These bounds generally establish the ground-state properties to within a fraction of a per cent and metastable properties to within a few per cent, permitting a comparative assessment of competing theoretical methods at this level of accuracy. Unlike previous 'error bounds' for these properties, the present results have a completely a priori theoretical character, with no empirical input data.

  4. Importance of van der Waals interaction on structural, vibrational, and thermodynamic properties of NaCl

    NASA Astrophysics Data System (ADS)

    Marcondes, Michel L.; Wentzcovitch, Renata M.; Assali, Lucy V. C.

    2018-05-01

    Thermal equations of state (EOS) are essential in several scientific domains. However, experimental determination of EOS parameters may be limited at extreme conditions, therefore, ab initio calculations have become an important method to obtain them. Density functional theory (DFT) and its extensions with various degrees of approximations for the exchange and correlation (XC) energy is the method of choice, but large errors in the EOS parameters are still common. The alkali halides have been problematic from the onset of this field and the quest for appropriate DFT functionals for such ionic and relatively weakly bonded systems has remained an active topic of research. Here we use DFT + van der Waals functionals to calculate vibrational properties, thermal EOS, thermodynamic properties, and the B1 to B2 phase boundary of NaCl with high precision. Our results reveal a remarkable improvement over the performance of standard local density approximation and generalized gradient approximation functionals for all these properties and phase transition boundary, as well as great sensitivity of anharmonic effects on the choice of XC functional.

  5. Nonvolatile infrared memory in MoS2/PbS van der Waals heterostructures

    PubMed Central

    Wen, Yao; Cai, Kaiming; Cheng, Ruiqing; Yin, Lei; Zhang, Yu; Li, Jie; Wang, Zhenxing; Wang, Feng; Wang, Fengmei; Shifa, Tofik Ahmed; Jiang, Chao; Yang, Hyunsoo

    2018-01-01

    Optoelectronic devices for information storage and processing are at the heart of optical communication technology due to their significant applications in optical recording and computing. The infrared radiations of 850, 1310, and 1550 nm with low energy dissipation in optical fibers are typical optical communication wavebands. However, optoelectronic devices that could convert and store the infrared data into electrical signals, thereby enabling optical data communications, have not yet been realized. We report an infrared memory device using MoS2/PbS van der Waals heterostructures, in which the infrared pulse intrigues a persistent resistance state that hardly relaxes within our experimental time scales (more than 104 s). The device fully retrieves the memory state even after powering off for 3 hours, indicating its potential for nonvolatile storage devices. Furthermore, the device presents a reconfigurable switch of 2000 stable cycles. Supported by a theoretical model with quantitative analysis, we propose that the optical memory and the electrical erasing phenomenon, respectively, originate from the localization of infrared-induced holes in PbS and gate voltage pulse-enhanced tunneling of electrons from MoS2 to PbS. The demonstrated MoS2 heterostructure–based memory devices open up an exciting field for optoelectronic infrared memory and programmable logic devices. PMID:29770356

  6. Perturbation analysis of the limit cycle of the free van der Pol equation

    NASA Technical Reports Server (NTRS)

    Dadfar, M. B.; Geer, J.; Anderson, C. M.

    1983-01-01

    A power series expansion in the damping parameter, epsilon, of the limit cycle of the free van der Pol equation is constructed and analyzed. Coefficients in the expansion are computed in exact rational arithmetic using the symbolic manipulation system MACSYMA and using a FORTRAN program. The series is analyzed using Pade approximants. The convergence of the series for the maximum amplitude of the limit cycle is limited by two pair of complex conjugate singularities in the complex epsilon-plane. A new expansion parameter is introduced which maps these singularities to infinity and leads to a new expansion for the amplitude which converges for all real values of epsilon. Amplitudes computed from this transformed series agree very well with reported numerical and asymptotic results. For the limit cycle itself, convergence of the series expansion is limited by three pair of complex conjugate branch point singularities. Two pair remain fixed throughout the cycle, and correspond to the singularities found in the maximum amplitude series, while the third pair moves in the epsilon-plane as a function of t from one of the fixed pairs to the other. The limit cycle series is transformed using a new expansion parameter, which leads to a new series that converges for larger values of epsilon.

  7. Craniofacial morphology in children with van der Woude syndrome and isolated cleft palate.

    PubMed

    Heliövaara, Arja; Karhulahti, Rekina; Rautio, Jorma

    2015-01-01

    To compare cephalometrically 6-year-old children with van der Woude syndrome and cleft palate (VWS) to children with isolated cleft palate alone (CP). A retrospective case-control study. Forty-four children with VWS were compared to 73 children with CP using lateral cephalograms. The mean age of the children with VWS was 6.6 years (range = 5.9-8.2) and that of the children with CP, 6.2 years (range = 5.7-6.7). Palatal closure had been done at a mean age of 1.4 years (range = 0.8-2.2), mostly with the Veau-Wardill-Killner or the Cronin pushback surgical techniques. The data was collected over a 30-year period. Linear and angular measurements were obtained from lateral cephalograms. A Student's t-test was used in the statistical analysis. The craniofacial morphology in children with VWS and CP was similar, but those with VWS had slightly smaller diameters of the lower pharyngeal airway. The maxilla and mandible were well related to each other, although a little retrusive in relation to the cranial base. The soft tissue profile reflected the skeletal relationships, no significant protrusion of the lower lip was noted. Six-year-old children with VWS and CP have similar craniofacial morphology.

  8. Nonvolatile infrared memory in MoS2/PbS van der Waals heterostructures.

    PubMed

    Wang, Qisheng; Wen, Yao; Cai, Kaiming; Cheng, Ruiqing; Yin, Lei; Zhang, Yu; Li, Jie; Wang, Zhenxing; Wang, Feng; Wang, Fengmei; Shifa, Tofik Ahmed; Jiang, Chao; Yang, Hyunsoo; He, Jun

    2018-04-01

    Optoelectronic devices for information storage and processing are at the heart of optical communication technology due to their significant applications in optical recording and computing. The infrared radiations of 850, 1310, and 1550 nm with low energy dissipation in optical fibers are typical optical communication wavebands. However, optoelectronic devices that could convert and store the infrared data into electrical signals, thereby enabling optical data communications, have not yet been realized. We report an infrared memory device using MoS 2 /PbS van der Waals heterostructures, in which the infrared pulse intrigues a persistent resistance state that hardly relaxes within our experimental time scales (more than 10 4 s). The device fully retrieves the memory state even after powering off for 3 hours, indicating its potential for nonvolatile storage devices. Furthermore, the device presents a reconfigurable switch of 2000 stable cycles. Supported by a theoretical model with quantitative analysis, we propose that the optical memory and the electrical erasing phenomenon, respectively, originate from the localization of infrared-induced holes in PbS and gate voltage pulse-enhanced tunneling of electrons from MoS 2 to PbS. The demonstrated MoS 2 heterostructure-based memory devices open up an exciting field for optoelectronic infrared memory and programmable logic devices.

  9. Photocurrent measurements in Coupled Quantum Well van der Waals Heterostructures made of 2D Transition Metal Dichalcogenides

    NASA Astrophysics Data System (ADS)

    Joe, Andrew; Jauregui, Luis; High, Alex; Dibos, Alan; Gulpinar, Elgin; Pistunova, Kateryna; Park, Hongkun; Kim, Philip

    , Luis A. Jauregui, Alex A. High, Alan Dibos, Elgin Gulpinar, Kateryna Pistunova, Hongkun Park, Philip Kim Harvard University, Physics Department -abstract- Single layer transition metal dichalcogenides (TMDC) are 2-dimensional (2D) semiconductors van der Waals (vdW) characterized by a direct optical bandgap in the visible wavelength (~2 eV). Characterization of the band alignment between TMDC and the barrier is important for the fabrication of tunneling devices. Here, we fabricate coupled quantum well (CQW) heterostructures made of 2D TMDCs with hexagonal Boron nitride (hBN) as an atomically thin barrier and gate dielectric and with top and bottom metal (or graphite) as gate electrodes. We observe a clear dependence of the photo-generated current with varying hBN thickness, electrode workfunctions, electric field, laser excitation power, excitation wavelength, and temperature. We will discuss the implication of photocurrent in relation to quantum transport process across the vdW interfaces.

  10. van der Waals Interactions in Hadron Resonance Gas: From Nuclear Matter to Lattice QCD.

    PubMed

    Vovchenko, Volodymyr; Gorenstein, Mark I; Stoecker, Horst

    2017-05-05

    An extension of the ideal hadron resonance gas (HRG) model is constructed which includes the attractive and repulsive van der Waals (VDW) interactions between baryons. This VDW-HRG model yields the nuclear liquid-gas transition at low temperatures and high baryon densities. The VDW parameters a and b are fixed by the ground state properties of nuclear matter, and the temperature dependence of various thermodynamic observables at zero chemical potential are calculated within the VDW-HRG model. Compared to the ideal HRG model, the inclusion of VDW interactions between baryons leads to a qualitatively different behavior of second and higher moments of fluctuations of conserved charges, in particular in the so-called crossover region T∼140-190  MeV. For many observables this behavior resembles closely the results obtained from lattice QCD simulations. This hadronic model also predicts nontrivial behavior of net-baryon fluctuations in the region of phase diagram probed by heavy-ion collision experiments. These results imply that VDW interactions play a crucial role in the thermodynamics of hadron gas. Thus, the commonly performed comparisons of the ideal HRG model with the lattice and heavy-ion data may lead to misconceptions and misleading conclusions.

  11. An oscillation free shock-capturing method for compressible van der Waals supercritical fluid flows

    DOE PAGES

    Pantano, C.; Saurel, R.; Schmitt, T.

    2017-02-01

    Numerical solutions of the Euler equations using real gas equations of state (EOS) often exhibit serious inaccuracies. The focus here is the van der Waals EOS and its variants (often used in supercritical fluid computations). The problems are not related to a lack of convexity of the EOS since the EOS are considered in their domain of convexity at any mesh point and at any time. The difficulties appear as soon as a density discontinuity is present with the rest of the fluid in mechanical equilibrium and typically result in spurious pressure and velocity oscillations. This is reminiscent of well-knownmore » pressure oscillations occurring with ideal gas mixtures when a mass fraction discontinuity is present, which can be interpreted as a discontinuity in the EOS parameters. We are concerned with pressure oscillations that appear just for a single fluid each time a density discontinuity is present. As a result, the combination of density in a nonlinear fashion in the EOS with diffusion by the numerical method results in violation of mechanical equilibrium conditions which are not easy to eliminate, even under grid refinement.« less

  12. An oscillation free shock-capturing method for compressible van der Waals supercritical fluid flows

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Pantano, C.; Saurel, R.; Schmitt, T.

    Numerical solutions of the Euler equations using real gas equations of state (EOS) often exhibit serious inaccuracies. The focus here is the van der Waals EOS and its variants (often used in supercritical fluid computations). The problems are not related to a lack of convexity of the EOS since the EOS are considered in their domain of convexity at any mesh point and at any time. The difficulties appear as soon as a density discontinuity is present with the rest of the fluid in mechanical equilibrium and typically result in spurious pressure and velocity oscillations. This is reminiscent of well-knownmore » pressure oscillations occurring with ideal gas mixtures when a mass fraction discontinuity is present, which can be interpreted as a discontinuity in the EOS parameters. We are concerned with pressure oscillations that appear just for a single fluid each time a density discontinuity is present. As a result, the combination of density in a nonlinear fashion in the EOS with diffusion by the numerical method results in violation of mechanical equilibrium conditions which are not easy to eliminate, even under grid refinement.« less

  13. Van der Waals epitaxy and photoresponse of hexagonal tellurium nanoplates on flexible mica sheets.

    PubMed

    Wang, Qisheng; Safdar, Muhammad; Xu, Kai; Mirza, Misbah; Wang, Zhenxing; He, Jun

    2014-07-22

    Van der Waals epitaxy (vdWE) is of great interest due to its extensive applications in the synthesis of ultrathin two-dimensional (2D) layered materials. However, vdWE of nonlayered functional materials is still not very well documented. Here, although tellurium has a strong tendency to grow into one-dimensional nanoarchitecture due to its chain-like structure, we successfully realize 2D hexagonal tellurium nanoplates on flexible mica sheets via vdWE. Chemically inert mica surface is found to be crucial for the lateral growth of hexagonal tellurium nanoplates since it (1) facilitates the migration of tellurium adatoms along mica surface and (2) allows a large lattice mismatch. Furthermore, 2D tellurium hexagonal nanoplates-based photodetectors are in situ fabricated on flexible mica sheets. Efficient photoresponse is obtained even after bending the device for 100 times, indicating 2D tellurium hexagonal nanoplates-based photodetectors on mica sheets have a great application potential in flexible and wearable optoelectronic devices. We believe the fundamental understanding of vdWE effect on the growth of 2D tellurium hexagonal nanoplate can pave the way toward leveraging vdWE as a useful channel to realize the 2D geometry of other nonlayered materials.

  14. Self-Assembly of Nanoclusters into Mono-, Few-, and Multilayered Sheets via Dipole-Induced Asymmetric van der Waals Attraction.

    PubMed

    Wu, Zhennan; Liu, Jiale; Li, Yanchun; Cheng, Ziyi; Li, Tingting; Zhang, Hao; Lu, Zhongyuan; Yang, Bai

    2015-06-23

    Two-dimensional (2D) nanomaterials possessing regular layered structures and versatile chemical composition are highly expected in many applications. Despite the importance of van der Waals (vdW) attraction in constructing and maintaining layered structures, the origin of 2D anisotropy is not fully understood, yet. Here, we report the 2D self-assembly of ligand-capped Au15 nanoclusters into mono-, few-, and multilayered sheets in colloidal solution. Both the experimental results and computer simulation reveal that the 2D self-assembly is initiated by 1D dipolar attraction common in nanometer-sized objects. The dense 1D attachment of Au15 leads to a redistribution of the surface ligands, thus generating asymmetric vdW attraction. The deliberate control of the coordination of dipolar and vdW attraction further allows to manipulate the thickness and morphologies of 2D self-assembly architectures.

  15. A molecular dynamics and ab initio analysis of the electronic structure of single-walled carbon nanotubes adhered to a substrate

    NASA Astrophysics Data System (ADS)

    Van Der Geest, A. G.; Lu, Z.; Lusk, M. T.; Dunn, M. L.

    2011-04-01

    Single-wall nanotubes can adhere to planar surfaces via van der Waals forces, and this causes the tubes to deform. We use classical molecular dynamics to estimate this deformation and density functional theory to quantify its impact on electronic band structure. For (n,0) tubes, adhesion causes the maximum bandgap to rise more rapidly with diameter, but the value of the maximum is not affected. The influence of adhesion forces on bandgap was found to correlate with that associated with lateral, uniaxial compression for moderate values of adhesion energy and compressive distortion.

  16. Modulation of surface flatness and van der Waals bonding of two-dimensional materials to reduce contact resistance.

    NASA Astrophysics Data System (ADS)

    Yue, Dewu; Yoo, Won Jong

    Despite that the novel quantum mechanical properties of two-dimension (2D) materials are well explored theoretically, their electronic performance is limited by the contact resistance of the metallic interface and therefore their inherent novel properties are rarely realized experimentally. In this study, we demonstrate that we can largely reduce the contact resistance induced between metal and 2D materials, by controlling the surface condition of 2D materials, eg. surface flatness and van der Waals bonding. To induce the number of more effective carrier conducting modes, we engineer the surface roughness and dangling bonds of the 2D interface in contact with metal. As a result, electrical contact resistance of the metal interface is significantly reduced and carrier mobility in the device level is enhanced correspondingly. This work was supported by the Global Research Laboratory and Global Frontier R&D Programs at the Center for Hybrid Interface Materials, both funded by the Ministry of Science, ICT & Future Planning via the National Research Foundation of Korea (NRF).

  17. Crystallographic features related to a van der Waals coupling in the layered chalcogenide FePS{sub 3}

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Murayama, Chisato; Okabe, Momoko; Fukuda, Koichiro

    We investigated the crystallographic structure of FePS{sub 3} with a layered structure using transmission electron microscopy and powder X-ray diffraction. We found that FePS{sub 3} forms a rotational twin structure with the common axis along the c*-axis. The high-resolution transmission electron microscopy images revealed that the twin boundaries were positioned at the van der Waals gaps between the layers. The narrow bands of dark contrast were observed in the bright-field transmission electron microscopy images below the antiferromagnetic transition temperature, T{sub N} ≈ 120 K. Low-temperature X-ray diffraction showed a lattice distortion; the a- and b-axes shortened and lengthened, respectively, as the temperature decreasedmore » below T{sub N.} We propose that the narrow bands of dark contrast observed in the bright-field transmission electron microscopy images are caused by the directional lattice distortion with respect to each micro-twin variant in the antiferromagnetic phase.« less

  18. Asymmetric van der Waals Forces Drive Orientation of Compositionally Anisotropic Nanocylinders within Smectic Arrays: Experiment and Simulation

    PubMed Central

    Smith, Benjamin D.; Fichthorn, Kristen A.; Kirby, David J.; Quimby, Lisa M.; Triplett, Derek A.; González, Pedro; Hernández, Darimar; Keating, Christine D.

    2014-01-01

    Understanding how micro- and nanoparticles interact is important for achieving bottom-up assembly of desired structures. Here, we examine the self-assembly of two-component, compositionally asymmetric nanocylinders that sediment from solution onto a solid surface. These particles spontaneously formed smectic arrays. Within the rows of an array, nanocylinders tended to assemble such that neighboring particles had the same orientation of their segments. As a probe of interparticle interactions, we classified nanocylinder alignments by measuring the segment orientations of many sets of neighboring particles. Monte Carlo simulations incorporating an exact expression for the van der Waals (vdW) energy indicate that differences in the vdW interactions, even when small, are the key factor in producing observed segment alignment. These results point to asymmetrical vdW interactions as a potentially powerful means of controlling orientation in multicomponent cylinder arrays, and suggest that designing for these interactions could yield new ways to control self-assembly. PMID:24308771

  19. van der Waals Interactions and Hadron Resonance Gas: Role of resonance widths modeling on conserved charges fluctuations

    NASA Astrophysics Data System (ADS)

    Vovchenko, Volodymyr; Alba, Paolo; Gorenstein, Mark I.; Stoecker, Horst

    2018-02-01

    The quantum van der Waals (QvdW) extension of the ideal hadron resonance gas (HRG) model which includes the attractive and repulsive interactions between baryons - the QvdW-HRG model - is applied to study the behavior of the baryon number related susceptibilities in the crossover temperature region. Inclusion of the QvdW interactions leads to a qualitatively different behavior of susceptibilities, in many cases resembling lattice QCD simulations. It is shown that for some observables, in particular for χBQ11/χB2, effects of the QvdW interactions essentially cancel out. It is found that the inclusion of the finite resonance widths leads to an improved description of χB2, but it also leads to a worse description of χBQ11/χB2, as compared to the lattice data. On the other hand, inclusion of the extra, unconfirmed baryons into the hadron list leads to a simultaneous improvement in the description of both observables.

  20. The direct-to-indirect band gap crossover in two-dimensional van der Waals Indium Selenide crystals

    PubMed Central

    Mudd, G. W.; Molas, M. R.; Chen, X.; Zólyomi, V.; Nogajewski, K.; Kudrynskyi, Z. R.; Kovalyuk, Z. D.; Yusa, G.; Makarovsky, O.; Eaves, L.; Potemski, M.; Fal’ko, V. I.; Patanè, A.

    2016-01-01

    The electronic band structure of van der Waals (vdW) layered crystals has properties that depend on the composition, thickness and stacking of the component layers. Here we use density functional theory and high field magneto-optics to investigate the metal chalcogenide InSe, a recent addition to the family of vdW layered crystals, which transforms from a direct to an indirect band gap semiconductor as the number of layers is reduced. We investigate this direct-to-indirect bandgap crossover, demonstrate a highly tuneable optical response from the near infrared to the visible spectrum with decreasing layer thickness down to 2 layers, and report quantum dot-like optical emissions distributed over a wide range of energy. Our analysis also indicates that electron and exciton effective masses are weakly dependent on the layer thickness and are significantly smaller than in other vdW crystals. These properties are unprecedented within the large family of vdW crystals and demonstrate the potential of InSe for electronic and photonic technologies. PMID:28008964

  1. The direct-to-indirect band gap crossover in two-dimensional van der Waals Indium Selenide crystals.

    PubMed

    Mudd, G W; Molas, M R; Chen, X; Zólyomi, V; Nogajewski, K; Kudrynskyi, Z R; Kovalyuk, Z D; Yusa, G; Makarovsky, O; Eaves, L; Potemski, M; Fal'ko, V I; Patanè, A

    2016-12-23

    The electronic band structure of van der Waals (vdW) layered crystals has properties that depend on the composition, thickness and stacking of the component layers. Here we use density functional theory and high field magneto-optics to investigate the metal chalcogenide InSe, a recent addition to the family of vdW layered crystals, which transforms from a direct to an indirect band gap semiconductor as the number of layers is reduced. We investigate this direct-to-indirect bandgap crossover, demonstrate a highly tuneable optical response from the near infrared to the visible spectrum with decreasing layer thickness down to 2 layers, and report quantum dot-like optical emissions distributed over a wide range of energy. Our analysis also indicates that electron and exciton effective masses are weakly dependent on the layer thickness and are significantly smaller than in other vdW crystals. These properties are unprecedented within the large family of vdW crystals and demonstrate the potential of InSe for electronic and photonic technologies.

  2. Spectroscopy of bulk and few-layer superconducting NbSe2 with van der Waals tunnel junctions.

    PubMed

    Dvir, T; Massee, F; Attias, L; Khodas, M; Aprili, M; Quay, C H L; Steinberg, H

    2018-02-09

    Tunnel junctions, an established platform for high resolution spectroscopy of superconductors, require defect-free insulating barriers; however, oxides, the most common barrier, can only grow on a limited selection of materials. We show that van der Waals tunnel barriers, fabricated by exfoliation and transfer of layered semiconductors, sustain stable currents with strong suppression of sub-gap tunneling. This allows us to measure the spectra of bulk (20 nm) and ultrathin (3- and 4-layer) NbSe 2 devices at 70 mK. These exhibit two distinct superconducting gaps, the larger of which decreases monotonically with thickness and critical temperature. The spectra are analyzed using a two-band model incorporating depairing. In the bulk, the smaller gap exhibits strong depairing in in-plane magnetic fields, consistent with high out-of-plane Fermi velocity. In the few-layer devices, the large gap exhibits negligible depairing, consistent with out-of-plane spin locking due to Ising spin-orbit coupling. In the 3-layer device, the large gap persists beyond the Pauli limit.

  3. Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

    DOE PAGES

    Tao, Jianmin; Rappe, Andrew M.

    2016-01-20

    Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C 6 alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C 8 and C 10 between small molecules. We findmore » that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C 8 and 7% for C 10. As a result, inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry.« less

  4. 3D Localized Trions in Monolayer WSe2 in a Charge Tunable van der Waals Heterostructure.

    PubMed

    Chakraborty, Chitraleema; Qiu, Liangyu; Konthasinghe, Kumarasiri; Mukherjee, Arunabh; Dhara, Sajal; Vamivakas, Nick

    2018-05-09

    Monolayer transition metal dichalcogenides (TMDCs) have recently emerged as a host material for localized optically active quantum emitters that generate single photons. (1-5) Here, we investigate fully localized excitons and trions from such TMDC quantum emitters embedded in a van der Waals heterostructure. We use direct electrostatic doping through the vertical heterostructure device assembly to generate quantum confined trions. Distinct spectral jumps as a function of applied voltage bias, and excitation power-dependent charging, demonstrate the observation of the two different excitonic complexes. We also observe a reduction of the intervalley electron-hole exchange interaction in the confined trion due to the addition of an extra electron, which is manifested by a decrease in its fine structure splitting. We further confirm this decrease of exchange interaction for the case of the charged states by a comparative study of the circular polarization resolved photoluminescence from individual excitonic states. The valley polarization selection rules inherited by the localized trions will provide a pathway toward realizing a localized spin-valley-photon interface.

  5. MoS2 /Rubrene van der Waals Heterostructure: Toward Ambipolar Field-Effect Transistors and Inverter Circuits.

    PubMed

    He, Xuexia; Chow, WaiLeong; Liu, Fucai; Tay, BengKang; Liu, Zheng

    2017-01-01

    2D transition metal dichalcogenides are promising channel materials for the next-generation electronic device. Here, vertically 2D heterostructures, so called van der Waals solids, are constructed using inorganic molybdenum sulfide (MoS 2 ) few layers and organic crystal - 5,6,11,12-tetraphenylnaphthacene (rubrene). In this work, ambipolar field-effect transistors are successfully achieved based on MoS 2 and rubrene crystals with the well balanced electron and hole mobilities of 1.27 and 0.36 cm 2 V -1 s -1 , respectively. The ambipolar behavior is explained based on the band alignment of MoS 2 and rubrene. Furthermore, being a building block, the MoS 2 /rubrene ambipolar transistors are used to fabricate CMOS (complementary metal oxide semiconductor) inverters that show good performance with a gain of 2.3 at a switching threshold voltage of -26 V. This work paves a way to the novel organic/inorganic ultrathin heterostructure based flexible electronics and optoelectronic devices. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Esaki Diodes in van der Waals Heterojunctions with Broken-Gap Energy Band Alignment.

    PubMed

    Yan, Rusen; Fathipour, Sara; Han, Yimo; Song, Bo; Xiao, Shudong; Li, Mingda; Ma, Nan; Protasenko, Vladimir; Muller, David A; Jena, Debdeep; Xing, Huili Grace

    2015-09-09

    van der Waals (vdW) heterojunctions composed of two-dimensional (2D) layered materials are emerging as a solid-state materials family that exhibits novel physics phenomena that can power a range of electronic and photonic applications. Here, we present the first demonstration of an important building block in vdW solids: room temperature Esaki tunnel diodes. The Esaki diodes were realized in vdW heterostructures made of black phosphorus (BP) and tin diselenide (SnSe2), two layered semiconductors that possess a broken-gap energy band offset. The presence of a thin insulating barrier between BP and SnSe2 enabled the observation of a prominent negative differential resistance (NDR) region in the forward-bias current-voltage characteristics, with a peak to valley ratio of 1.8 at 300 K and 2.8 at 80 K. A weak temperature dependence of the NDR indicates electron tunneling being the dominant transport mechanism, and a theoretical model shows excellent agreement with the experimental results. Furthermore, the broken-gap band alignment is confirmed by the junction photoresponse, and the phosphorus double planes in a single layer of BP are resolved in transmission electron microscopy (TEM) for the first time. Our results represent a significant advance in the fundamental understanding of vdW heterojunctions and broaden the potential applications of 2D layered materials.

  7. Weak Van der Waals Stacking, Wide-Range Band Gap, and Raman Study on Ultrathin Layers of Metal Phosphorus Trichalcogenides.

    PubMed

    Du, Ke-zhao; Wang, Xing-zhi; Liu, Yang; Hu, Peng; Utama, M Iqbal Bakti; Gan, Chee Kwan; Xiong, Qihua; Kloc, Christian

    2016-02-23

    2D semiconducting metal phosphorus trichalcogenides, particularly the bulk crystals of MPS3 (M = Fe, Mn, Ni, Cd and Zn) sulfides and MPSe3 (M = Fe and Mn) selenides, have been synthesized, crystallized and exfoliated into monolayers. The Raman spectra of monolayer FePS3 and 3-layer FePSe3 show the strong intralayer vibrations and structural stability of the atomically thin layers under ambient condition. The band gaps can be adjusted by element choices in the range of 1.3-3.5 eV. The wide-range band gaps suggest their optoelectronic applications in a broad wavelength range. The calculated cleavage energies of MPS3 are smaller than that of graphite. Therefore, the monolayers used for building of heterostructures by van der Waals stacking could be considered as the candidates for artificial 2D materials with unusual ferroelectric and magnetic properties.

  8. One-step synthesis of van der Waals heterostructures of graphene and two-dimensional superconducting α -M o2C

    NASA Astrophysics Data System (ADS)

    Qiao, Jia-Bin; Gong, Yue; Zuo, Wei-Jie; Wei, Yi-Cong; Ma, Dong-Lin; Yang, Hong; Yang, Ning; Qiao, Kai-Yao; Shi, Jin-An; Gu, Lin; He, Lin

    2017-05-01

    Assembling different two-dimensional (2D) crystals, covering a very broad range of properties, into van der Waals (vdW) heterostructures enables unprecedented possibilities for combining the best of different ingredients in one objective material. So far, metallic, semiconducting, and insulating 2D crystals have been used successfully in making functional vdW heterostructures with properties by design. Here, we expand 2D superconducting crystals as a building block of vdW hererostructures. One-step growth of large-scale high-quality vdW heterostructures of graphene and 2D superconducting α -M o2C by using chemical vapor deposition is reported. The superconductivity and its 2D nature of the heterostructures are characterized by our scanning tunneling microscopy measurements. This adds 2D superconductivity, the most attractive property of condensed matter physics, to vdW heterostructures.

  9. Establishing conditions for simulating hydrophobic solutes in electric fields by molecular dynamics: effects of the long-range van der Waals treatment on the apparent particle mobility.

    PubMed

    Miličević, Zoran; Marrink, Siewert J; Smith, Ana-Sunčana; Smith, David M

    2014-08-01

    Despite considerable effort over the last decade, the interactions between solutes and solvents in the presence of electric fields have not yet been fully understood. A very useful manner in which to study these systems is through the application of molecular dynamics (MD) simulations. However, a number of MD studies have shown a tremendous sensitivity of the migration rate of a hydrophobic solute to the treatment of the long range part of the van der Waals interactions. While the origin of this sensitivity was never explained, the mobility is currently regarded as an artifact of an improper simulation setup. We explain the spread in observed mobilites by performing extensive molecular dynamics simulations using the GROMACS software package on a system consisting of a model hydrophobic object (Lennard-Jones particle) immersed in water both in the presence and absence of a static electric field. We retrieve a unidirectional field-induced mobility of the hydrophobic object when the forces are simply truncated. Careful analysis of the data shows that, only in the specific case of truncated forces, a non-zero van der Waals force acts, on average, on the Lennard-Jones particle. Using the Stokes law we demonstrate that this force yields quantitative agreement with the field-induced mobility found within this setup. In contrast, when the treatment of forces is continuous, no net force is observed. In this manner, we provide a simple explanation for the previously controversial reports.

  10. Evolution of Moiré Profiles from van der Waals Superstructures of Boron Nitride Nanosheets

    PubMed Central

    Liao, Yunlong; Cao, Wei; Connell, John W.; Chen, Zhongfang; Lin, Yi

    2016-01-01

    Two-dimensional (2D) van der Waals (vdW) superstructures, or vdW solids, are formed by the precise restacking of 2D nanosheet lattices, which can lead to unique physical and electronic properties that are not available in the parent nanosheets. Moiré patterns formed by the crystalline mismatch between adjacent nanosheets are the most direct features for vdW superstructures under microscopic imaging. In this article, transmission electron microscopy (TEM) observation of hexagonal Moiré patterns with unusually large micrometer-sized lateral areas (up to ~1 μm2) and periodicities (up to ~50 nm) from restacking of liquid exfoliated hexagonal boron nitride nanosheets (BNNSs) is reported. This observation was attributed to the long range crystallinity and the contaminant-free surfaces of these chemically inert nanosheets. Parallel-line-like Moiré fringes with similarly large periodicities were also observed. The simulations and experiments unambiguously revealed that the hexagonal patterns and the parallel fringes originated from the same rotationally mismatched vdW stacking of BNNSs and can be inter-converted by simply tilting the TEM specimen following designated directions. This finding may pave the way for further structural decoding of other 2D vdW superstructure systems with more complex Moiré images. PMID:27188697

  11. All-Electrical Spin Field Effect Transistor in van der Waals Heterostructures at Room Temperature

    NASA Astrophysics Data System (ADS)

    Dankert, André; Dash, Saroj

    Spintronics aims to exploit the spin degree of freedom in solid state devices for data storage and information processing. Its fundamental concepts (creation, manipulation and detection of spin polarization) have been demonstrated in semiconductors and spin transistor structures using electrical and optical methods. However, an unsolved challenge is the realization of all-electrical methods to control the spin polarization in a transistor manner at ambient temperatures. Here we combine graphene and molybdenum disulfide (MoS2) in a van der Waals heterostructure to realize a spin field-effect transistor (spin-FET) at room temperature. These two-dimensional crystals offer a unique platform due to their contrasting properties, such as weak spin-orbit coupling (SOC) in graphene and strong SOC in MoS2. The gate-tuning of the Schottky barrier at the MoS2/graphene interface and MoS2 channel yields spins to interact with high SOC material and allows us to control the spin polarization and lifetime. This all-electrical spin-FET at room temperature is a substantial step in the field of spintronics and opens a new platform for testing a plethora of exotic physical phenomena, which can be key building blocks in future device architectures.

  12. Many-body van der Waals interactions in molecules and condensed matter.

    PubMed

    DiStasio, Robert A; Gobre, Vivekanand V; Tkatchenko, Alexandre

    2014-05-28

    This work reviews the increasing evidence that many-body van der Waals (vdW) or dispersion interactions play a crucial role in the structure, stability and function of a wide variety of systems in biology, chemistry and physics. Starting with the exact expression for the electron correlation energy provided by the adiabatic connection fluctuation-dissipation theorem, we derive both pairwise and many-body interatomic methods for computing the long-range dispersion energy by considering a model system of coupled quantum harmonic oscillators within the random-phase approximation. By coupling this approach to density functional theory, the resulting many-body dispersion (MBD) method provides an accurate and efficient scheme for computing the frequency-dependent polarizability and many-body vdW energy in molecules and materials with a finite electronic gap. A select collection of applications are presented that ascertain the fundamental importance of these non-bonded interactions across the spectrum of intermolecular (the S22 and S66 benchmark databases), intramolecular (conformational energies of alanine tetrapeptide) and supramolecular (binding energy of the 'buckyball catcher') complexes, as well as molecular crystals (cohesive energies in oligoacenes). These applications demonstrate that electrodynamic response screening and beyond-pairwise many-body vdW interactions--both captured at the MBD level of theory--play a quantitative, and sometimes even qualitative, role in describing the properties considered herein. This work is then concluded with an in-depth discussion of the challenges that remain in the future development of reliable (accurate and efficient) methods for treating many-body vdW interactions in complex materials and provides a roadmap for navigating many of the research avenues that are yet to be explored.

  13. Enhanced photocatalytic hydrogen evolution from in situ formation of few-layered MoS2/CdS nanosheet-based van der Waals heterostructures.

    PubMed

    Iqbal, Shahid; Pan, Ziwei; Zhou, Kebin

    2017-05-25

    Here we report for the first time that the H 2 bubbles generated by photocatalytic water splitting are effective in the layer-by-layer exfoliation of MoS 2 nanocrystals (NCs) into few layers. The as-obtained few layers can be in situ assembled with CdS nanosheets (NSs) into van der Waals heterostructures (vdWHs) of few-layered MoS 2 /CdS NSs which, in turn, are effective in charge separation and transfer, leading to enhanced photocatalytic H 2 production activity. The few-layered MoS 2 /CdS vdWHs exhibited a H 2 evolution rate of 140 mmol g (CdS) -1 h -1 and achieved an apparent quantum yield of 66% at 420 nm.

  14. Prediction of radial breathing-like modes of double-walled carbon nanotubes with arbitrary chirality

    NASA Astrophysics Data System (ADS)

    Ghavanloo, Esmaeal; Fazelzadeh, S. Ahmad

    2014-10-01

    The radial breathing-like modes (RBLMs) of double-walled carbon nanotubes (DWCNTs) with arbitrary chirality are investigated by a simple analytical model. For this purpose, DWCNT is considered as double concentric elastic thin cylindrical shells, which are coupled through van der Waals (vdW) forces between two adjacent tubes. Lennard-Jones potential and a molecular mechanics model are used to calculate the vdW forces and to predict the mechanical properties, respectively. The validity of these theoretical results is confirmed through the comparison of the experimental results. Finally, a new approach is proposed to determine the diameters and the chiral indices of the inner and outer tubes of the DWCNTs with high precision.

  15. Supramolecular liquid crystalline π-conjugates: the role of aromatic π-stacking and van der Waals forces on the molecular self-assembly of oligophenylenevinylenes.

    PubMed

    Goel, Mahima; Jayakannan, M

    2010-10-07

    Here, we report a unique design strategy to trace the role of aromatic π-stacking and van der Waals interactions on the molecular self-organization of π-conjugated building blocks in a single system. A new series of bulky oligophenylenevinylenes (OPVs) bearing a tricyclodecanemethylene (TCD) unit in the aromatic π-core with flexible long methylene chains (n = 0-12 and 16) in the longitudinal position were designed and synthesized. The OPVs were found to be liquid crystalline, and their enthalpies of phase transitions (also entropies) showed odd-even oscillation with respect to the number of carbon atoms in alkyl chains. OPVs with an even number of methylene units in the side chains showed higher enthalpies with respect to their highly packed solid structures compared to odd-numbered ones. Polarized light microscopic analysis confirmed the formation of cholesteric liquid crystalline (LC) phases of fan shaped textures with focal conics in OPVs with 5 ≤ n ≤ 9. OPVs with longer alkyl chains (OPV-10 to OPV-12) produced a birefringence pattern consisting of dark and bright ring-banded suprastructures. The melting temperature followed a sigmoidal trend, indicating the transformation of molecular self-organization in OPVs from solid to ring-banded suprastructures via cholesteric LC intermediates. At longer alkyl chain lengths, the van der Waals interactions among the alkyl chains became predominant and translated the mesogenic effect across the lamellae; as a consequence, the lamellae underwent twisted self-organization along the radial growth direction of the spherulites to produce bright and dark bands. Scanning electron microscope (SEM) analysis of cholesteric LC and ring-banded textures strongly supported the existence of twisted lamellae in the OPVs with ring-banded textures. Variable temperature X-ray diffraction analysis confirmed the reversibility of the molecular self-organization in the solid state and also showed the existence of the higher ordered

  16. Centimeter-Scale 2D van der Waals Vertical Heterostructures Integrated on Deformable Substrates Enabled by Gold Sacrificial Layer-Assisted Growth.

    PubMed

    Islam, Md Ashraful; Kim, Jung Han; Schropp, Anthony; Kalita, Hirokjyoti; Choudhary, Nitin; Weitzman, Dylan; Khondaker, Saiful I; Oh, Kyu Hwan; Roy, Tania; Chung, Hee-Suk; Jung, Yeonwoong

    2017-10-11

    Two-dimensional (2D) transition metal dichalcogenides (TMDs) such as molybdenum or tungsten disulfides (MoS 2 or WS 2 ) exhibit extremely large in-plane strain limits and unusual optical/electrical properties, offering unprecedented opportunities for flexible electronics/optoelectronics in new form factors. In order for them to be technologically viable building-blocks for such emerging technologies, it is critically demanded to grow/integrate them onto flexible or arbitrary-shaped substrates on a large wafer-scale compatible with the prevailing microelectronics processes. However, conventional approaches to assemble them on such unconventional substrates via mechanical exfoliations or coevaporation chemical growths have been limited to small-area transfers of 2D TMD layers with uncontrolled spatial homogeneity. Moreover, additional processes involving a prolonged exposure to strong chemical etchants have been required for the separation of as-grown 2D layers, which is detrimental to their material properties. Herein, we report a viable strategy to universally combine the centimeter-scale growth of various 2D TMD layers and their direct assemblies on mechanically deformable substrates. By exploring the water-assisted debonding of gold (Au) interfaced with silicon dioxide (SiO 2 ), we demonstrate the direct growth, transfer, and integration of 2D TMD layers and heterostructures such as 2D MoS 2 and 2D MoS 2 /WS 2 vertical stacks on centimeter-scale plastic and metal foil substrates. We identify the dual function of the Au layer as a growth substrate as well as a sacrificial layer which facilitates 2D layer transfer. Furthermore, we demonstrate the versatility of this integration approach by fabricating centimeter-scale 2D MoS 2 /single walled carbon nanotube (SWNT) vertical heterojunctions which exhibit current rectification and photoresponse. This study opens a pathway to explore large-scale 2D TMD van der Waals layers as device building blocks for emerging

  17. Supersonic minimum length nozzle design for dense gases

    NASA Technical Reports Server (NTRS)

    Aldo, Andrew C.; Argrow, Brian M.

    1993-01-01

    Recently, dense gases have been investigated for many engineering applications such as for turbomachinery and wind tunnels. Supersonic nozzle design for these gases is complicated by their nonclassical behavior in the transonic flow regime. In this paper a method of characteristics (MOC) is developed for two-dimensional (planar) and, primarily, axisymmetric flow of a van der Waals gas. Using a straight aortic line assumption, a centered expansion is used to generate an inviscid wall contour of minimum length. The van der Waals results are compared to previous perfect gas results to show the real gas effects on the flow properties and inviscid wall contours.

  18. Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces

    PubMed Central

    2014-01-01

    van der Waals (vdW) forces play a fundamental role in the structure and behavior of diverse systems. Because of development of functionals that include nonlocal correlation, it is possible to study the effects of vdW interactions in systems of industrial and tribological interest. Here we simulated within the framework of density functional theory (DFT) the adsorption of isooctane (2,2,4-trimethylpentane) and ethanol on an Fe(100) surface, employing various exchange–correlation functionals to take vdW forces into account. In particular, this paper discusses the effect of vdW forces on the magnitude of adsorption energies, equilibrium geometries, and their role in the binding mechanism. According to our calculations, vdW interactions increase the adsorption energies and reduce the equilibrium distances. Nevertheless, they do not influence the spatial configuration of the adsorbed molecules. Their effect on the electronic density is a nonisotropic, delocalized accumulation of charge between the molecule and the slab. In conclusion, vdW forces are essential for the adsorption of isooctane and ethanol on a bcc Fe(100) surface. PMID:25126156

  19. Flexible Multiferroic Bulk Heterojunction with Giant Magnetoelectric Coupling via van der Waals Epitaxy

    DOE PAGES

    Amrillah, Tahta; Bitla, Yugandhar; Shin, Kwangwoo; ...

    2017-05-22

    Magnetoelectric nanocomposites have been a topic of intense research due to their profound potential in the applications of electronic devices based on spintronic technology. Nevertheless, in spite of significant progress made in the growth of high-quality nanocomposite thin films, the substrate clamping effect still remains a major hurdle in realizing the ultimate magnetoelectric coupling. To overcome this obstacle, an alternative strategy of fabricating a self-assembled ferroelectric–ferrimagnetic bulk heterojunction on a flexible muscovite via van der Waals epitaxy is adopted. In this paper, we investigated the magnetoelectric coupling in a self-assembled BiFeO 3 (BFO)–CoFe 2O 4 (CFO) bulk heterojunction epitaxially grownmore » on a flexible muscovite substrate. The obtained heterojunction is composed of vertically aligned multiferroic BFO nanopillars embedded in a ferrimagnetic CFO matrix. Moreover, due to the weak interaction between the flexible substrate and bulk heterojunction, the interface is incoherent and, hence, the substrate clamping effect is greatly reduced. The phase-field simulation model also complements our results. The magnetic and electrical characterizations highlight the improvement in magnetoelectric coupling of the BFO–CFO bulk heterojunction. A magnetoelectric coupling coefficient of 74 mV/cm·Oe of this bulk heterojunction is larger than the magnetoelectric coefficient reported earlier on flexible substrates. Finally and therefore, this study delivers a viable route of fabricating a remarkable magnetoelectric heterojunction and yet flexible electronic devices that are robust against extreme conditions with optimized performance.« less

  20. Flexible Multiferroic Bulk Heterojunction with Giant Magnetoelectric Coupling via van der Waals Epitaxy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Amrillah, Tahta; Bitla, Yugandhar; Shin, Kwangwoo

    Magnetoelectric nanocomposites have been a topic of intense research due to their profound potential in the applications of electronic devices based on spintronic technology. Nevertheless, in spite of significant progress made in the growth of high-quality nanocomposite thin films, the substrate clamping effect still remains a major hurdle in realizing the ultimate magnetoelectric coupling. To overcome this obstacle, an alternative strategy of fabricating a self-assembled ferroelectric–ferrimagnetic bulk heterojunction on a flexible muscovite via van der Waals epitaxy is adopted. In this paper, we investigated the magnetoelectric coupling in a self-assembled BiFeO 3 (BFO)–CoFe 2O 4 (CFO) bulk heterojunction epitaxially grownmore » on a flexible muscovite substrate. The obtained heterojunction is composed of vertically aligned multiferroic BFO nanopillars embedded in a ferrimagnetic CFO matrix. Moreover, due to the weak interaction between the flexible substrate and bulk heterojunction, the interface is incoherent and, hence, the substrate clamping effect is greatly reduced. The phase-field simulation model also complements our results. The magnetic and electrical characterizations highlight the improvement in magnetoelectric coupling of the BFO–CFO bulk heterojunction. A magnetoelectric coupling coefficient of 74 mV/cm·Oe of this bulk heterojunction is larger than the magnetoelectric coefficient reported earlier on flexible substrates. Finally and therefore, this study delivers a viable route of fabricating a remarkable magnetoelectric heterojunction and yet flexible electronic devices that are robust against extreme conditions with optimized performance.« less

  1. Structure and properties of fullerene molecular crystals with linear-scaling van der Waals density functional theory

    NASA Astrophysics Data System (ADS)

    Mostofi, Arash; Andrinopoulos, Lampros; Hine, Nicholas

    2014-03-01

    Fullerene molecular crystals are of technological promise for their use in heterojunction photovoltaic cells. An improved theoretical understanding of their structure and properties would be a step towards the rational design of new devices. Simulations based on density-functional theory (DFT) are invaluable for developing such insight, but standard semi-local functionals do not capture the important inter-molecular van der Waals (vdW) interactions in fullerene crystals. Furthermore the computational cost associated with the large unit cells needed are at the limit or beyond the capabilities of traditional DFT methods. In this work we overcome these limitations by using our implementation of a number of vdW-DFs in the ONETEP linear-scaling DFT code to study the structural properties of C60 molecular crystals. Powder neutron diffraction shows that the low-temperature Pa-3 phase is orientationally ordered with individual C60 units rotated around the [111] direction. We fully explore the energy landscape associated with the rotation angle and find two stable structures that are energetically very close, one of which corresponds to the experimentally observed structure. We further consider the effect of orientational disorder in very large supercells of thousands of atoms.

  2. Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures.

    PubMed

    Peng, Qiong; Wang, Zhenyu; Sa, Baisheng; Wu, Bo; Sun, Zhimei

    2016-08-24

    As a fast emerging topic, van der Waals (vdW) heterostructures have been proposed to modify two-dimensional layered materials with desired properties, thus greatly extending the applications of these materials. In this work, the stacking characteristics, electronic structures, band edge alignments, charge density distributions and optical properties of blue phosphorene/transition metal dichalcogenides (BlueP/TMDs) vdW heterostructures were systematically studied based on vdW corrected density functional theory. Interestingly, the valence band maximum and conduction band minimum are located in different parts of BlueP/MoSe2, BlueP/WS2 and BlueP/WSe2 heterostructures. The MoSe2, WS2 or WSe2 layer can be used as the electron donor and the BlueP layer can be used as the electron acceptor. We further found that the optical properties under visible-light irradiation of BlueP/TMDs vdW heterostructures are significantly improved. In particular, the predicted upper limit energy conversion efficiencies of BlueP/MoS2 and BlueP/MoSe2 heterostructures reach as large as 1.16% and 0.98%, respectively, suggesting their potential applications in efficient thin-film solar cells and optoelectronic devices.

  3. Te Monolayer-Driven Spontaneous van der Waals Epitaxy of Two-dimensional Pnictogen Chalcogenide Film on Sapphire.

    PubMed

    Hwang, Jae-Yeol; Kim, Young-Min; Lee, Kyu Hyoung; Ohta, Hiromichi; Kim, Sung Wng

    2017-10-11

    Demands on high-quality layer structured two-dimensional (2D) thin films such as pnictogen chalcogenides and transition metal dichalcogenides are growing due to the findings of exotic physical properties and potentials for device applications. However, the difficulties in controlling epitaxial growth and the unclear understanding of van der Waals epitaxy (vdWE) for a 2D chalcogenide film on a three-dimensional (3D) substrate have been major obstacles for the further advances of 2D materials. Here, we exploit the spontaneous vdWE of a high-quality 2D chalcogenide (Bi 0.5 Sb 1.5 Te 3 ) film by the chalcogen-driven surface reconstruction of a conventional 3D sapphire substrate. It is verified that the in situ formation of a pseudomorphic Te atomic monolayer on the surface of sapphire, which results in a dangling bond-free surface, allows the spontaneous vdWE of 2D chalcogenide film. Since this route uses the natural surface reconstruction of sapphire with chalcogen under vacuum condition, it can be scalable and easily utilized for the developments of various 2D chalcogenide vdWE films through conventional thin-film fabrication technologies.

  4. Electronic structure and spectra of the RbHe van der Waals system including spin orbit interaction

    NASA Astrophysics Data System (ADS)

    Dhiflaoui, Jamila; Bejaoui, Mohamed; Berriche, Hamid

    2017-12-01

    The potential energy interaction, the spectroscopic properties and dipole functions of the RbHe van der Waals dimer have been investigated. We used a one-electron pseudopotential approach and large Gaussian basis sets to represent the two atoms Rb and He. The Rb+ core and the electron-He interactions were replaced by semi-local pseudopotentials and a core-core interaction is included. Therefore, the number of active electrons of RbHe is reduced to only one electron. Consequently, the potential energy curves and dipole moments for many electronic states dissociating into Rb(5s,5p,4d,6s,6p,5d,7s)+He are performed at the SCF level. In addition, the spin-orbit coupling is included in the calculation. The Rb+He interaction, in its ground state, is taken from accurate CCSD (T) calculations and fitted to an analytical expression for a better description of the potential in all internuclear ranges. The spectroscopic properties of the RbHe electronic states are extracted. The comparison of these constants has shown a very good agreement for the ground state as well as for the lower excited states when compared with existing theoretical and experimental studies.

  5. Reconfigurable Diodes Based on Vertical WSe2 Transistors with van der Waals Bonded Contacts.

    PubMed

    Avsar, Ahmet; Marinov, Kolyo; Marin, Enrique Gonzalez; Iannaccone, Giuseppe; Watanabe, Kenji; Taniguchi, Takashi; Fiori, Gianluca; Kis, Andras

    2018-05-01

    New device concepts can increase the functionality of scaled electronic devices, with reconfigurable diodes allowing the design of more compact logic gates being one of the examples. In recent years, there has been significant interest in creating reconfigurable diodes based on ultrathin transition metal dichalcogenide crystals due to their unique combination of gate-tunable charge carriers, high mobility, and sizeable band gap. Thanks to their large surface areas, these devices are constructed under planar geometry and the device characteristics are controlled by electrostatic gating through rather complex two independent local gates or ionic-liquid gating. In this work, similar reconfigurable diode action is demonstrated in a WSe 2 transistor by only utilizing van der Waals bonded graphene and Co/h-BN contacts. Toward this, first the charge injection efficiencies into WSe 2 by graphene and Co/h-BN contacts are characterized. While Co/h-BN contact results in nearly Schottky-barrier-free charge injection, graphene/WSe 2 interface has an average barrier height of ≈80 meV. By taking the advantage of the electrostatic transparency of graphene and the different work-function values of graphene and Co/h-BN, vertical devices are constructed where different gate-tunable diode actions are demonstrated. This architecture reveals the opportunities for exploring new device concepts. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Strong magnetization and Chern insulators in compressed graphene/CrI 3 van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Zhang, Jiayong; Zhao, Bao; Zhou, Tong; Xue, Yang; Ma, Chunlan; Yang, Zhongqin

    2018-02-01

    Graphene-based heterostructures are a promising material system for designing the topologically nontrivial Chern insulating devices. Recently, a two-dimensional monolayer ferromagnetic insulator CrI3 was successfully synthesized in experiments [B. Huang et al., Nature (London) 546, 270 (2017), 10.1038/nature22391]. Here, these two interesting materials are proposed to build a heterostructure (Gr /CrI3). Our first-principles calculations show that the system forms a van der Waals (vdW) heterostructure, which is relatively facilely fabricated in experiments. A Chern insulating state is acquired in the Gr /CrI3 heterostructure if the vdW gap is compressed to a distance between about 3.3 and 2.4 Å, corresponding to a required external pressure between about 1.4 and 18.3 GPa. Amazingly, very strong magnetization (about 150 meV) is found in graphene, induced by the substrate CrI3, despite the vdW interactions between them. A low-energy effective model is employed to understand the mechanism. The work functions, contact types, and band alignments of the Gr /CrI3 heterostructure system are also studied. Our work demonstrates that the Gr /CrI3 heterostructure is a promising system to observe the quantum anomalous Hall effect at high temperatures (up to 45 K) in experiments.

  7. Multifunctional tunneling devices based on graphene/h-BN/MoSe2 van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Cheng, Ruiqing; Wang, Feng; Yin, Lei; Xu, Kai; Ahmed Shifa, Tofik; Wen, Yao; Zhan, Xueying; Li, Jie; Jiang, Chao; Wang, Zhenxing; He, Jun

    2017-04-01

    The vertically stacked devices based on van der Waals heterostructures (vdWHs) of two-dimensional layered materials (2DLMs) have attracted considerable attention due to their superb properties. As a typical structure, graphene/hexagonal boron nitride (h-BN)/graphene vdWH has been proved possible to make tunneling devices. Compared with graphene, transition metal dichalcogenides possess intrinsic bandgap, leading to high performance of electronic devices. Here, tunneling devices based on graphene/h-BN/MoSe2 vdWHs are designed for multiple functions. On the one hand, the device shows a typical tunneling field-effect transistor behavior. A high on/off ratio of tunneling current (5 × 103) and an ultrahigh current rectification ratio (7 × 105) are achieved, which are attributed to relatively small electronic affinity of MoSe2 and optimized thickness of h-BN. On the other hand, the same structure also realizes 2D non-volatile memory with a high program/erase current ratio (>105), large memory window (˜150 V from ±90 V), and good retention characteristic. These results could enhance the fundamental understanding of tunneling behavior in vdWHs and contribute to the design of ultrathin rectifiers and memory based on 2DLMs.

  8. High-Performance Solid-State Thermionic Energy Conversion Based on 2D van der Waals Heterostructures: A First-Principles Study.

    PubMed

    Wang, Xiaoming; Zebarjadi, Mona; Esfarjani, Keivan

    2018-06-18

    Two-dimensional (2D) van der Waals heterostructures (vdWHs) have shown multiple functionalities with great potential in electronics and photovoltaics. Here, we show their potential for solid-state thermionic energy conversion and demonstrate a designing strategy towards high-performance devices. We propose two promising thermionic devices, namely, the p-type Pt-G-WSe 2 -G-Pt and n-type Sc-WSe 2 -MoSe 2 -WSe 2 -Sc. We characterize the thermionic energy conversion performance of the latter using first-principles GW calculations combined with real space Green's function (GF) formalism. The optimal barrier height and high thermal resistance lead to an excellent performance. The proposed device is found to have a room temperature equivalent figure of merit of 1.2 which increases to 3 above 600 K. A high performance with cooling efficiency over 30% of the Carnot efficiency above 450 K is achieved. Our designing and characterization method can be used to pursue other potential thermionic devices based on vdWHs.

  9. Investigation of a van der Waals complex with C 1 symmetry: the free-jet rotational spectrum of 1,2-difluoroethane-Ar

    NASA Astrophysics Data System (ADS)

    Melandri, Sonia; Velino, Biagio; Favero, Paolo G.; Dell'Erba, Adele; Caminati, Walther

    2000-04-01

    The van der Waals complex between Ar and 1,2-difluoroethane has been investigated by free-jet absorption millimeter-wave spectroscopy in the frequency range 60-78 GHz. The analysis of the spectroscopic constants derived from the rotational spectrum allowed the determination of the dimer's structure. 1,2-Difluoroethane is in the gauche conformation and the Ar atom is in a position stabilized by the interaction with one fluorine and the two carbon atoms. The distance between Ar and the center of mass (CM) of the monomer is 3.968 Å, the angle between the Ar-CM line and the C-C bond is 65° and the dihedral angle Ar-CM-C-C is 99°. From centrifugal distortion effects the dissociation energy of the complex has been estimated to be 2.1 kJ/mol.

  10. Band lineup of lattice mismatched InSe/GaSe quantum well structures prepared by van der Waals epitaxy: Absence of interfacial dipoles

    NASA Astrophysics Data System (ADS)

    Lang, O.; Klein, A.; Pettenkofer, C.; Jaegermann, W.; Chevy, A.

    1996-10-01

    Epitaxial growth of the strongly lattice mismatched (6.5%) layered chalcogenides InSe and GaSe on each other is obtained with the concept of van der Waals epitaxy as proven by low-energy electron diffraction and scanning tunnel microscope. InSe/GaSe/InSe and GaSe/InSe/GaSe quantum well structures were prepared by molecular beam epitaxy and their interface properties were characterized by soft x-ray photoelectron spectroscopy. Valence and conduction band offsets are determined to be 0.1 and 0.9 eV, respectively, and do not depend on deposition sequence (commutativity). As determined from the measured work functions the interface dipole is 0.05 eV; the band lineup between the two materials is correctly predicted by the Anderson model (electron affinity rule).

  11. A fully automated temperature-dependent resistance measurement setup using van der Pauw method

    NASA Astrophysics Data System (ADS)

    Pandey, Shivendra Kumar; Manivannan, Anbarasu

    2018-03-01

    The van der Pauw (VDP) method is widely used to identify the resistance of planar homogeneous samples with four contacts placed on its periphery. We have developed a fully automated thin film resistance measurement setup using the VDP method with the capability of precisely measuring a wide range of thin film resistances from few mΩ up to 10 GΩ under controlled temperatures from room-temperature up to 600 °C. The setup utilizes a robust, custom-designed switching network board (SNB) for measuring current-voltage characteristics automatically at four different source-measure configurations based on the VDP method. Moreover, SNB is connected with low noise shielded coaxial cables that reduce the effect of leakage current as well as the capacitance in the circuit thereby enhancing the accuracy of measurement. In order to enable precise and accurate resistance measurement of the sample, wide range of sourcing currents/voltages are pre-determined with the capability of auto-tuning for ˜12 orders of variation in the resistances. Furthermore, the setup has been calibrated with standard samples and also employed to investigate temperature dependent resistance (few Ω-10 GΩ) measurements for various chalcogenide based phase change thin films (Ge2Sb2Te5, Ag5In5Sb60Te30, and In3SbTe2). This setup would be highly helpful for measurement of temperature-dependent resistance of wide range of materials, i.e., metals, semiconductors, and insulators illuminating information about structural change upon temperature as reflected by change in resistances, which are useful for numerous applications.

  12. Van der Waals Epitaxy of GaSe/Graphene Heterostructure: Electronic and Interfacial Properties.

    PubMed

    Ben Aziza, Zeineb; Henck, Hugo; Pierucci, Debora; Silly, Mathieu G; Lhuillier, Emmanuel; Patriarche, Gilles; Sirotti, Fausto; Eddrief, Mahmoud; Ouerghi, Abdelkarim

    2016-10-07

    Stacking two-dimensional materials in so-called van der Waals (vdW) heterostructures, like the combination of GaSe and graphene, provides the ability to obtain hybrid systems which are suitable to design optoelectronic devices. Here, we report the structural and electronic properties of the direct growth of multilayered GaSe by Molecular beam Epitaxy (MBE) on graphene. Reflection high-energy electron diffraction (RHEED) images exhibited sharp streaky features indicative of high quality GaSe layer produced via a vdW epitaxy. Micro-Raman spectroscopy showed that, after the vdW hetero-interface formation, the Raman signature of pristine graphene is preserved. However, the GaSe film tuned the charge density of graphene layer by shifting the Dirac point by about 80 meV toward lower binding energies, attesting an electron transfer from graphene to GaSe. Angle-resolved photoemission spectroscopy (ARPES) measurements showed that the maximum of the valence band of few layers of GaSe are located at the Γ point at a binding energy of about -0.73 eV relatively to the Fermi level (p-type doping). From the ARPES measurements, a hole effective mass defined along the ΓM direction and equal to about m*/m0 = -1.1 was determined. By coupling the ARPES data with high resolution X-ray photoemission spectroscopy (HR-XPS) measurements, the Schottky interface barrier height was estimated to be 1.2 eV. These findings allow deeper understanding of the interlayer interactions and the electronic structure of GaSe/graphene vdW heterostructure.

  13. Stochastic responses of Van der Pol vibro-impact system with fractional derivative damping excited by Gaussian white noise.

    PubMed

    Xiao, Yanwen; Xu, Wei; Wang, Liang

    2016-03-01

    This paper focuses on the study of the stochastic Van der Pol vibro-impact system with fractional derivative damping under Gaussian white noise excitation. The equations of the original system are simplified by non-smooth transformation. For the simplified equation, the stochastic averaging approach is applied to solve it. Then, the fractional derivative damping term is facilitated by a numerical scheme, therewith the fourth-order Runge-Kutta method is used to obtain the numerical results. And the numerical simulation results fit the analytical solutions. Therefore, the proposed analytical means to study this system are proved to be feasible. In this context, the effects on the response stationary probability density functions (PDFs) caused by noise excitation, restitution condition, and fractional derivative damping are considered, in addition the stochastic P-bifurcation is also explored in this paper through varying the value of the coefficient of fractional derivative damping and the restitution coefficient. These system parameters not only influence the response PDFs of this system but also can cause the stochastic P-bifurcation.

  14. Modulation of Metal and Insulator States in 2D Ferromagnetic VS2 by van der Waals Interaction Engineering.

    PubMed

    Guo, Yuqiao; Deng, Haitao; Sun, Xu; Li, Xiuling; Zhao, Jiyin; Wu, Junchi; Chu, Wangsheng; Zhang, Sijia; Pan, Haibin; Zheng, Xusheng; Wu, Xiaojun; Jin, Changqing; Wu, Changzheng; Xie, Yi

    2017-08-01

    2D transition-metal dichalcogenides (TMDCs) are currently the key to the development of nanoelectronics. However, TMDCs are predominantly nonmagnetic, greatly hindering the advancement of their spintronic applications. Here, an experimental realization of intrinsic magnetic ordering in a pristine TMDC lattice is reported, bringing a new class of ferromagnetic semiconductors among TMDCs. Through van der Waals (vdW) interaction engineering of 2D vanadium disulfide (VS 2 ), dual regulation of spin properties and bandgap brings about intrinsic ferromagnetism along with a small bandgap, unravelling the decisive role of vdW gaps in determining the electronic states in 2D VS 2 . An overall control of the electronic states of VS 2 is also demonstrated: bond-enlarging triggering a metal-to-semiconductor electronic transition and bond-compression inducing metallization in 2D VS 2 . The pristine VS 2 lattice thus provides a new platform for precise manipulation of both charge and spin degrees of freedom in 2D TMDCs availing spintronic applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Stochastic responses of Van der Pol vibro-impact system with fractional derivative damping excited by Gaussian white noise

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Xiao, Yanwen; Xu, Wei, E-mail: weixu@nwpu.edu.cn; Wang, Liang

    2016-03-15

    This paper focuses on the study of the stochastic Van der Pol vibro-impact system with fractional derivative damping under Gaussian white noise excitation. The equations of the original system are simplified by non-smooth transformation. For the simplified equation, the stochastic averaging approach is applied to solve it. Then, the fractional derivative damping term is facilitated by a numerical scheme, therewith the fourth-order Runge-Kutta method is used to obtain the numerical results. And the numerical simulation results fit the analytical solutions. Therefore, the proposed analytical means to study this system are proved to be feasible. In this context, the effects onmore » the response stationary probability density functions (PDFs) caused by noise excitation, restitution condition, and fractional derivative damping are considered, in addition the stochastic P-bifurcation is also explored in this paper through varying the value of the coefficient of fractional derivative damping and the restitution coefficient. These system parameters not only influence the response PDFs of this system but also can cause the stochastic P-bifurcation.« less

  16. Binding mechanisms of DNA/RNA nucleobases adsorbed on graphene under charging: first-principles van der Waals study

    NASA Astrophysics Data System (ADS)

    Gürel, Hikmet Hakan; Salmankurt, Bahadır

    2017-06-01

    Graphene is a 2D material that has attracted much attention due to its outstanding properties. Because of its high surface area and unique chemical and physical properties, graphene is a good candidate for biological applications. For this reason, a deep understanding of the mechanism of interaction of graphene with biomolecules is required. In this study, theoretical investigation of van der Waals effects has been conducted using density functional theory. Here we show that the order of the binding energies of five nucleobases with graphene is G  >  A  >  T  >  C  >   U. This trend is in good agreement with most of the theoretical and experimental data. Also, the effects of charging on the electronic and structural properties of the graphene-nucleubase systems are studied for the first time. We show that the binding energy can be changed by adding or removing an electron from the system. The results presented in this work provide fundamental insights into the quantum interactions of DNA with carbon-based nanostructures and will be useful for developments in biotechnology and nanotechnology.

  17. Comment on `Banana-doughnut kernels and mantle tomography' by van der Hilst and de Hoop

    NASA Astrophysics Data System (ADS)

    Montelli, R.; Nolet, G.; Dahlen, F. A.

    2006-12-01

    E debbasi considerare come non è cosa più difficile a trattare, né più dubbia a riuscire, nè più pericolosa a maneggiare, che farsi capo ad introdurre nuovi ordini. Perché lo introduttore ha per nimici tutti quelli che delli ordini vecchi fanno bene, et ha tepidi defensori tutti quelli che delli ordini nuovi farebbono bene.† Machiavelli, Il Principe The claim by van der Hilst and de Hoop that finite-frequency (FF) inversion of seismic traveltimes does not result in measurable improvements in tomographic images is misguided, and based upon a biased selection of images in the upper mantle, where wave front healing effects are indeed small, and where our models are generally poorly resolved because we primarily used teleseismic waves that travel steeply in the upper mantle; and upon an improper application of statistics to the better-resolved anomalies in the lower mantle. If station corrections for long-period P waves are computed using ray theory, as we do, unmodelled FF effects may be responsible for slow anomalies of up to 0.3 per cent beneath very small island stations, but these effects are negligible for larger islands such as Reunion and Kerguelen. The presence of a plume beneath these islands is the most probable explanation for the observed low velocities.

  18. Infrared Spectroscopy of the H2/HD/D2-O2 Van Der Waals Complexes

    NASA Astrophysics Data System (ADS)

    Raston, Paul; Bunn, Hayley

    2016-06-01

    Hydrogen is the most abundant element in the universe and oxygen is the third, so understanding the interaction between the two in their different forms is important to understanding astrochemical processes. The interaction between H2 and O2 has been explored in low energy scattering experiments and by far infrared synchrotron spectroscopy of the van der Waals complex. The far infrared spectra suggest a parallel stacked average structure with seven bound rotationally excited states. Here, we present the far infrared spectrum of HD/D2-O2 and the mid infrared spectrum of H2-O2 at 80 K, recorded at the infrared beamline facility of the Australian Synchrotron. We observed 'sharp' peaks in the mid infrared region, corresponding to the end over end rotation of H2-O2, that are comparatively noisier than analogous peaks in the far infrared where the synchrotron light is brightest. The larger reduced mass of HD and D2 compared to H2 is expected to result in more rotational bound states and narrower bands. The latest results in our ongoing efforts to explore this system will be presented. Y. Kalugina, et al., Phys. Chem. Chem. Phys. 14, 16458 (2012) S. Chefdeville et al. Science 341, 1094 (2013) H. Bunn et al. ApJ 799, 65 (2015)

  19. Size-tunable band alignment and optoelectronic properties of transition metal dichalcogenide van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Zhao, Yipeng; Yu, Wangbing; Ouyang, Gang

    2018-01-01

    2D transition metal dichalcogenide (TMDC)-based heterostructures exhibit several fascinating properties that can address the emerging market of energy conversion and storage devices. Current achievements show that the vertical stacked TMDC heterostructures can form type II band alignment and possess significant optoelectronic properties. However, a detailed analytical understanding of how to quantify the band alignment and band offset as well as the optimized power conversion efficiency (PCE) is still lacking. Herein, we propose an analytical model to exhibit the PCEs of TMDC van der Waals (vdW) heterostructures and explore the intrinsic mechanism of photovoltaic conversion based on the detailed balance principle and atomic-bond-relaxation correlation mechanism. We find that the PCE of monolayer MoS2/WSe2 can be up to 1.70%, and that of the MoS2/WSe2 vdW heterostructures increases with thickness, owing to increasing optical absorption. Moreover, the results are validated by comparing them with the available evidence, providing realistic efficiency targets and design principles. Highlights • Both electronic and optoelectronic models are developed for vertical stacked MoS2/WSe2 heterostructures. • The underlying mechanism on size effect of electronic and optoelectronic properties for vertical stacked MoS2/WSe2 heterostructures is clarified. • The macroscopically measurable quantities and the microscopical bond identities are connected.

  20. Reinforcement of single-walled carbon nanotube bundles by intertube bridging

    NASA Astrophysics Data System (ADS)

    Kis, A.; Csányi, G.; Salvetat, J.-P.; Lee, Thien-Nga; Couteau, E.; Kulik, A. J.; Benoit, W.; Brugger, J.; Forró, L.

    2004-03-01

    During their production, single-walled carbon nanotubes form bundles. Owing to the weak van der Waals interaction that holds them together in the bundle, the tubes can easily slide on each other, resulting in a shear modulus comparable to that of graphite. This low shear modulus is also a major obstacle in the fabrication of macroscopic fibres composed of carbon nanotubes. Here, we have introduced stable links between neighbouring carbon nanotubes within bundles, using moderate electron-beam irradiation inside a transmission electron microscope. Concurrent measurements of the mechanical properties using an atomic force microscope show a 30-fold increase of the bending modulus, due to the formation of stable crosslinks that effectively eliminate sliding between the nanotubes. Crosslinks were modelled using first-principles calculations, showing that interstitial carbon atoms formed during irradiation in addition to carboxyl groups, can independently lead to bridge formation between neighbouring nanotubes.

  1. van der Waals interactions are critical in Car-Parrinello molecular dynamics simulations of porphyrin-fullerene dyads.

    PubMed

    Karilainen, Topi; Cramariuc, Oana; Kuisma, Mikael; Tappura, Kirsi; Hukka, Terttu I

    2015-04-05

    The interplay between electrostatic and van der Waals (vdW) interactions in porphyrin-C60 dyads is still under debate despite its importance in influencing the structural characteristics of such complexes considered for various applications in molecular photovoltaics. In this article, we sample the conformational space of a porphyrin-C60 dyad using Car-Parrinello molecular dynamics simulations with and without empirical vdW corrections. Long-range vdW interactions, which are poorly described by the commonly used density functional theory functionals, prove to be essential for a proper dynamics of the dyad moieties. Inclusion of vdW corrections brings porphyrin and C60 close together in an orientation that is in agreement with experimental observations. The structural differences arising from the vdW corrections are shown to be significant for several properties and potentially less important for others. Additionally, our Mulliken population analysis reveals that contrary to the common belief, porphyrin is not the primary electron donating moiety for C60 . In the considered dyad, fullerene's affinity for electrons is primarily satisfied by charge transfer from the amide group of the linker. However, we show that in the absence of another suitable bound donor, C60 can withdraw electrons from porphyrin if it is sufficiently close. © 2015 Wiley Periodicals, Inc.

  2. Physical adsorption at the nanoscale: Towards controllable scaling of the substrate-adsorbate van der Waals interaction

    NASA Astrophysics Data System (ADS)

    Ambrosetti, Alberto; Silvestrelli, Pier Luigi; Tkatchenko, Alexandre

    2017-06-01

    The Lifshitz-Zaremba-Kohn (LZK) theory is commonly considered as the correct large-distance limit for the van der Waals (vdW) interaction of adsorbates (atoms, molecules, or nanoparticles) with solid substrates. In the standard approximate form, implicitly based on local dielectric functions, the LZK approach predicts universal power laws for vdW interactions depending only on the dimensionality of the interacting objects. However, recent experimental findings are challenging the universality of this theoretical approach at finite distances of relevance for nanoscale assembly. Here, we present a combined analytical and numerical many-body study demonstrating that physical adsorption can be significantly enhanced at the nanoscale. Regardless of the band gap or the nature of the adsorbate specie, we find deviations from conventional LZK power laws that extend to separation distances of up to 10-20 nm. Comparison with recent experimental observations of ultra-long-ranged vdW interactions in the delamination of graphene from a silicon substrate reveals qualitative agreement with the present theory. The sensitivity of vdW interactions to the substrate response and to the adsorbate characteristic excitation frequency also suggests that adsorption strength can be effectively tuned in experiments, paving the way to an improved control of physical adsorption at the nanoscale.

  3. Dynamic polarizabilities and Van der Waals coefficients for alkali atoms Li, Na and alkali dimer molecules Li2, Na2 and NaLi

    NASA Astrophysics Data System (ADS)

    Mérawa, M.; Dargelos, A.

    1998-07-01

    The present paper gives an account of investigations of the polarizability of the alkali atoms Li, Na, diatomics homonuclear and heteronuclear Li2, Na2 and NaLi at SCF (Self Consistent Field) level of approximation and at correlated level, using a time Time-Dependent Gauge Invariant method (TDGI). Our static polarizability values agree with the best experimental and theoretical determinations. The Van der Waals C6 coefficients for the atom-atom, atom-dimer and dimer-dimer interactions have been evaluated. Les polarisabilités des atomes alcalins Li, Na, et des molécules diatomiques homonucléaires et hétéronucléaire Li2, Na2 et NaLi, ont été calculées au niveau SCF (Self Consistent Field) et au niveau corrélé à partir d'une méthode invariante de jauge dépendante du temps(TDGI). Nos valeurs des polarisabilités statiques sont en accord avec les meilleurs déterminations expérimentales et théoriques. Les coefficients C6 de Van de Waals pour les interactions atome-atome, atome-dimère et dimère-dimère ont également été évalués.

  4. Spatiotemporal variation of Van der Burgh's coefficient in a salt plug estuary

    NASA Astrophysics Data System (ADS)

    Shaha, Dinesh Chandra; Cho, Yang-Ki; Kim, Bong Guk; Rafi Afruz Sony, M.; Rani Kundu, Sampa; Faruqul Islam, M.

    2017-09-01

    Salt water intrusion in estuaries is expected to become a serious global issue due to climate change. Van der Burgh's coefficient, K, is a good proxy for describing the relative contribution of tide-driven and gravitational (discharge-driven and density-driven) components of salt transport in estuaries. However, debate continues over the use of the K value for an estuary where K should be a constant, spatially varying, or time-independent factor for different river discharge conditions. In this study, we determined K during spring and neap tides in the dry (< 30 m-3 s-1) and wet (> 750 m-3 s-1) seasons in a salt plug estuary with an exponentially varying width and depth, to examine the relative contributions of tidal versus density-driven salt transport mechanisms. High-resolution salinity data were used to determine K. Discharge-driven gravitational circulation (K ˜ 0.8) was entirely dominant over tidal dispersion during spring and neap tides in the wet season, to the extent that salt transport upstream was effectively reduced, resulting in the estuary remaining in a relatively fresh state. In contrast, K increased gradually seaward (K ˜ 0.74) and landward (K ˜ 0.74) from the salt plug area (K ˜ 0.65) during the dry season, similar to an inverse and positive estuary, respectively. As a result, density-driven inverse gravitational circulation between the salt plug and the sea facilitates inverse estuarine circulation. On the other hand, positive estuarine circulation between the salt plug and the river arose due to density-driven positive gravitational circulation during the dry season, causing the upstream intrusion of high-salinity bottom water. Our results explicitly show that K varies spatially and depends on the river discharge. This result provides a better understanding of the distribution of hydrographic properties.

  5. Two-dimensional n -InSe/p -GeSe(SnS) van der Waals heterojunctions: High carrier mobility and broadband performance

    NASA Astrophysics Data System (ADS)

    Xia, Cong-xin; Du, Juan; Huang, Xiao-wei; Xiao, Wen-bo; Xiong, Wen-qi; Wang, Tian-xing; Wei, Zhong-ming; Jia, Yu; Shi, Jun-jie; Li, Jing-bo

    2018-03-01

    Recently, constructing van der Waals (vdW) heterojunctions by stacking different two-dimensional (2D) materials has been considered to be effective strategy to obtain the desired properties. Here, through first-principles calculations, we find theoretically that the 2D n -InSe/p -GeSe(SnS) vdW heterojunctions are the direct-band-gap semiconductor with typical type-II band alignment, facilitating the effective separation of photogenerated electron and hole pairs. Moreover, they possess the high optical absorption strength (˜105 ), broad spectrum width, and excellent carrier mobility (˜103c m2V-1s-1 ). Interestingly, under the influences of the interlayer coupling and external electric field, the characteristics of type-II band alignment is robust, while the band-gap values and band offset are tunable. These results indicate that 2D n -InSe/p -GeSe(SnS) heterojunctions possess excellent optoelectronic and transport properties, and thus can become good candidates for next-generation optoelectronic nanodevices.

  6. Electrical conductance sensitivity functions for square and circular cloverleaf van der Pauw geometries

    NASA Astrophysics Data System (ADS)

    Koon, Daniel W.; Heřmanová, Martina; Náhlík, Josef

    2015-11-01

    We have undertaken the first systematic computational and experimental study of the sensitivity of charge transport measurement to local physical defects for van der Pauw circular and square cloverleafs with rounded internal corners and unclovered geometries, using copper-foil specimens. Cloverleafs with rounded internal corners are in common use and reduce sampling of the material near their boundaries, an advantage over sharp corners. We have defined two parameters for these cloverleafs, one of which, the ‘admittance’, is the best predictor of the sensitivity at the center of these specimens, with this sensitivity depending only weakly on the central ‘core’ size when its diameter is less than about 60% of the specimen’s lateral size. Resistive measurement errors in all four geometries are linear in areas for errors up to about 50% in sheet resistance, and superlinear above. An ASTM-based ‘standard’ cloverleaf geometry, in which the central core diameter of the specimen is 1/5 the overall length and the slit widths are 1/10 the overall length, narrows the effective area sampled by the resistive measurement by a factor of about 16  ×  in the small-hole limit and over 40  ×  for larger holes, relative to unclovered goemetries, whether square or circular, with a smooth transition in these numbers for geometries intermediate between the standard cloverleaf and unclovered specimens. We believe that this work will allow materials scientists to better estimate the impact of factors such as the uniformity of film thickness and of material purity on their measurements, and allow sensor designers to better choose an optimal specimen geometry.

  7. Identification of IRF6 gene variants in three families with Van der Woude syndrome.

    PubMed

    Tan, Ene-Choo; Lim, Eileen Chew-Ping; Yap, Shiao-Hui; Lee, Seng-Teik; Cheng, Joanne; Por, Yong-Chen; Yeow, Vincent

    2008-06-01

    Van der Woude syndrome is the most common cause of syndromic orofacial clefting. It is characterised by the presence of lip pits, cleft lip and/or cleft palate. It is transmitted in an autosomal dominant manner, with high penetrance and variable expressivity. Several mutations in the interferon regulatory factor 6 (IRF6) gene have been found in VWS families, suggesting that this gene is the primary locus. We screened for mutations in this gene in three families in our population. There was a recurrent nonsense mutation within exon 9 of the gene for a Malay family consisting of five affected members with different presentations. We also found a co-segregating rare polymorphism which would result in a non-synonymous change 23 bases downstream of the nonsense mutation. This polymorphism was present in <1% of the Malay subjects screened, but was not found among the Chinese and Indians in our population. For another family, a 396C-->T mutation (R45W in the DNA-binding domain) was found in the proband, although the possibility of a genetic defect elsewhere could not be excluded because his mother and twin sister (both unaffected) also had this variant. In the third case with complete absence of family history, a de novo deletion spanning the whole IRF6 gene was detected in the child with VWS. This case of haploinsufficiency caused disruption of orofacial development but not other organ systems as the child has no other medical or developmental abnormalities despite the deletion of at least five other genes.

  8. A van der Waals-like Transition Between Normal and Cancerous Phases in Cell Populations Dynamics of Colorectal Cancer

    NASA Astrophysics Data System (ADS)

    Qiu, Kang; Wang, Li-Fang; Shen, Jian; Yousif, Alssadig A. M.; He, Peng; Shao, Dan-Dan; Zhang, Xiao-Min; Kirunda, John B.; Jia, Ya

    2016-11-01

    Based on a deterministic continuous model of cell populations dynamics in the colonic crypt and in colorectal cancer, we propose four combinations of feedback mechanisms in the differentiations from stem cells (SCs) to transit cells (TCs) and then to differentiated cells (DCs), the four combinations include the double linear (LL), the linear and saturating (LS), the saturating and linear (SL), and the double saturating (SS) feedbacks, respectively. The relative fluctuations of the population of SCs, TCs, and DCs around equilibrium states with four feedback mechanisms are studied by using the Langevin method. With the increasing of net growth rate of TCs, it is found that the Fano factors of TCs and DCs go to a peak in a transient phase, and then increase again to infinity in the cases of LS and SS feedbacks. The “up-down-up” characteristic on the Fano factor (like the van der Waals loop) demonstrates that there exists a transient phase between the normal and cancerous phases, our novel findings suggest that the mathematical model with LS or SS feedback might be better to elucidate the dynamics of a normal and abnormal (cancerous) phases.

  9. REMPI detection of singlet oxygen 1O2 arising from UV-photodissociation of van der Waals complex isoprene-oxygen C5H8-O2

    NASA Astrophysics Data System (ADS)

    Bogomolov, Alexandr S.; Dozmorov, Nikolay V.; Kochubei, Sergei A.; Baklanov, Alexey V.

    2018-01-01

    The one-laser two-color resonance enhanced multiphoton ionization REMPI [(1 + 1‧) + 1] and velocity map imaging have been applied to investigate formation of molecular oxygen in excited singlet O2(a1Δg) and ground O2(X3Σg-) states in the photodissociation of van der Waals complex isoprene-oxygen C5H8-O2. These molecules were found to appear in the different rotational states with translational energy varied from a value as low as ∼1 meV to a distribution with temperature of about 940 K. The observed traces of electron recoil in the images of photoions reveal participation of several ionization pathways of the resonantly excited intermediate states of O2.

  10. Benchmarking Density Functional Theory Based Methods To Model NiOOH Material Properties: Hubbard and van der Waals Corrections vs Hybrid Functionals.

    PubMed

    Zaffran, Jeremie; Caspary Toroker, Maytal

    2016-08-09

    NiOOH has recently been used to catalyze water oxidation by way of electrochemical water splitting. Few experimental data are available to rationalize the successful catalytic capability of NiOOH. Thus, theory has a distinctive role for studying its properties. However, the unique layered structure of NiOOH is associated with the presence of essential dispersion forces within the lattice. Hence, the choice of an appropriate exchange-correlation functional within Density Functional Theory (DFT) is not straightforward. In this work, we will show that standard DFT is sufficient to evaluate the geometry, but DFT+U and hybrid functionals are required to calculate the oxidation states. Notably, the benefit of DFT with van der Waals correction is marginal. Furthermore, only hybrid functionals succeed in opening a bandgap, and such methods are necessary to study NiOOH electronic structure. In this work, we expect to give guidelines to theoreticians dealing with this material and to present a rational approach in the choice of the DFT method of calculation.

  11. Van der Waals epitaxial growth of two-dimensional single-crystalline GaSe domains on graphene

    DOE PAGES

    Li, Xufan; Basile, Leonardo; Huang, Bing; ...

    2015-07-22

    Two-dimensional (2D) van der Waals (vdW) heterostructures are a family of artificially-structured materials that promise tunable optoelectronic properties for devices with enhanced functionalities. Compared to stamping, direct epitaxy of vdW heterostructures is ideal for clean interlayer interfaces and scalable device fabrication. Here, we explore the synthesis and preferred orientations of 2D GaSe atomic layers on graphene (Gr) by vdW epitaxy. Guided by the wrinkles on graphene, GaSe nuclei form that share a predominant lattice orientation. Due to vdW epitaxial growth many nuclei grow as perfectly aligned crystals and coalesce to form large (tens of microns), single-crystal flakes. Through theoretical investigationsmore » of interlayer energetics, and measurements of preferred orientations by atomic-resolution STEM and electron diffraction, a 10.9 interlayer rotation of the GaSe lattice with respect to the underlying graphene is found to be the most energetically preferred vdW heterostructure with the largest binding energy and the longest-range ordering. These GaSe/Gr vdW heterostructures exhibit an enhanced Raman E 2 1g band of monolayer GaSe along with highly-quenched photoluminescence due to strong charge transfer. Despite the very large lattice mismatch of GaSe/Gr through vdW epitaxy, the predominant orientation control and convergent formation of large single-crystal flakes demonstrated here is promising for the scalable synthesis of large-area vdW heterostructures for the development of new optical and optoelectronic devices.« less

  12. Van der Waals epitaxial growth of two-dimensional single-crystalline GaSe domains on graphene

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li, Xufan; Basile, Leonardo; Huang, Bing

    Two-dimensional (2D) van der Waals (vdW) heterostructures are a family of artificially-structured materials that promise tunable optoelectronic properties for devices with enhanced functionalities. Compared to stamping, direct epitaxy of vdW heterostructures is ideal for clean interlayer interfaces and scalable device fabrication. Here, we explore the synthesis and preferred orientations of 2D GaSe atomic layers on graphene (Gr) by vdW epitaxy. Guided by the wrinkles on graphene, GaSe nuclei form that share a predominant lattice orientation. Due to vdW epitaxial growth many nuclei grow as perfectly aligned crystals and coalesce to form large (tens of microns), single-crystal flakes. Through theoretical investigationsmore » of interlayer energetics, and measurements of preferred orientations by atomic-resolution STEM and electron diffraction, a 10.9 interlayer rotation of the GaSe lattice with respect to the underlying graphene is found to be the most energetically preferred vdW heterostructure with the largest binding energy and the longest-range ordering. These GaSe/Gr vdW heterostructures exhibit an enhanced Raman E 2 1g band of monolayer GaSe along with highly-quenched photoluminescence due to strong charge transfer. Despite the very large lattice mismatch of GaSe/Gr through vdW epitaxy, the predominant orientation control and convergent formation of large single-crystal flakes demonstrated here is promising for the scalable synthesis of large-area vdW heterostructures for the development of new optical and optoelectronic devices.« less

  13. Quasi van der Waals epitaxy of copper thin film on single-crystal graphene monolayer buffer

    NASA Astrophysics Data System (ADS)

    Lu, Zonghuan; Sun, Xin; Washington, Morris A.; Lu, Toh-Ming

    2018-03-01

    Quasi van der Waals epitaxial growth of face-centered cubic Cu (~100 nm) thin films on single-crystal monolayer graphene is demonstrated using thermal evaporation at an elevated substrate temperature of 250 °C. The single-crystal graphene was transferred to amorphous (glass) and crystalline (quartz) SiO2 substrates for epitaxy study. Raman analysis showed that the thermal evaporation method had minimal damage to the graphene lattice during the Cu deposition. X-ray diffraction and electron backscatter diffraction analyses revealed that both Cu films are single-crystal with (1 1 1) out-of-plane orientation and in-plane Σ3 twin domains of 60° rotation. The crystallinity of the SiO2 substrates has a negligible effect on the Cu crystal orientation during the epitaxial growth, implying the strong screening effect of graphene. We also demonstrate the epitaxial growth of polycrystalline Cu on a commercial polycrystalline monolayer graphene consisting of two orientation domains offset 30° to each other. It confirms that the crystal orientation of the epitaxial Cu film follows that of graphene, i.e. the Cu film consists of two orientation domains offset 30° to each other when deposited on polycrystalline graphene. Finally, on the contrary to the report in the literature, we show that the direct current and radio frequency flip sputtering method causes significant damage to the graphene lattice during the Cu deposition process, and therefore neither is a suitable method for Cu epitaxial growth on graphene.

  14. Critical behavior of the van der Waals bonded ferromagnet Fe3 -xGeTe2

    NASA Astrophysics Data System (ADS)

    Liu, Yu; Ivanovski, V. N.; Petrovic, C.

    2017-10-01

    The critical properties of the single-crystalline van der Waals bonded ferromagnet Fe3 -xGeTe2 were investigated by bulk dc magnetization around the paramagnetic to ferromagnetic (FM) phase transition. The Fe3 -xGeTe2 single crystals grown by self-flux method with Fe deficiency x ≈0.36 exhibit bulk FM ordering below Tc=152 K. The Mössbauer spectroscopy was used to provide information on defects and local atomic environment in such crystals. Critical exponents β =0.372 (4 ) with a critical temperature Tc=151.25 (5 ) K and γ =1.265 (15 ) with Tc=151.17 (12 ) K are obtained by the Kouvel-Fisher method, whereas δ =4.50 (1 ) is obtained by a critical isotherm analysis at Tc=151 K. These critical exponents obey the Widom scaling relation δ =1 +γ /β , indicating self-consistency of the obtained values. With these critical exponents the isotherm M (H ) curves below and above the critical temperatures collapse into two independent universal branches, obeying the single scaling equation m =f±(h ) , where m and h are renormalized magnetization and field, respectively. The exponents determined in this study are close to those calculated from the results of the renormalization group approach for a heuristic model of three-dimensional Heisenberg (d =3 ,n =3 ) spins coupled with the attractive long-range interactions between spins that decay as J (r ) ≈r-(3 +σ ) with σ =1.89 .

  15. Anomalous van der Waals-Casimir interactions on graphene: A concerted effect of temperature, retardation, and non-locality

    NASA Astrophysics Data System (ADS)

    Ambrosetti, Alberto; Silvestrelli, Pier Luigi

    2018-04-01

    Dispersion forces play a major role in graphene, largely influencing adhesion of adsorbate moieties and stabilization of functional multilayered structures. However, the reliable prediction of dispersion interactions on graphene up to the relevant ˜10 nm scale is an extremely challenging task: in fact, electromagnetic retardation effects and the highly non-local character of π electrons can imply sizeable qualitative variations of the interaction with respect to known pairwise approaches. Here we address both issues, determining the finite-temperature van der Waals (vdW)-Casimir interaction for point-like and extended adsorbates on graphene, explicitly accounting for the non-local dielectric permittivity. We find that temperature, retardation, and non-locality play a crucial role in determining the actual vdW scaling laws and the stability of both atomic and larger molecular adsorbates. Our results highlight the importance of these effects for a proper description of systems of current high interest, such as graphene interacting with biomolecules, and self-assembly of complex nanoscale structures. Due to the generality of our approach and the observed non-locality of other 2D materials, our results suggest non-trivial vdW interactions from hexagonal mono-layered materials from group 14 of the periodic table, to transition metal dichalcogenides.

  16. Anomalous van der Waals-Casimir interactions on graphene: A concerted effect of temperature, retardation, and non-locality.

    PubMed

    Ambrosetti, Alberto; Silvestrelli, Pier Luigi

    2018-04-07

    Dispersion forces play a major role in graphene, largely influencing adhesion of adsorbate moieties and stabilization of functional multilayered structures. However, the reliable prediction of dispersion interactions on graphene up to the relevant ∼10 nm scale is an extremely challenging task: in fact, electromagnetic retardation effects and the highly non-local character of π electrons can imply sizeable qualitative variations of the interaction with respect to known pairwise approaches. Here we address both issues, determining the finite-temperature van der Waals (vdW)-Casimir interaction for point-like and extended adsorbates on graphene, explicitly accounting for the non-local dielectric permittivity. We find that temperature, retardation, and non-locality play a crucial role in determining the actual vdW scaling laws and the stability of both atomic and larger molecular adsorbates. Our results highlight the importance of these effects for a proper description of systems of current high interest, such as graphene interacting with biomolecules, and self-assembly of complex nanoscale structures. Due to the generality of our approach and the observed non-locality of other 2D materials, our results suggest non-trivial vdW interactions from hexagonal mono-layered materials from group 14 of the periodic table, to transition metal dichalcogenides.

  17. Adsorption of benzene on low index surfaces of platinum in the presence of van der Waals interactions

    NASA Astrophysics Data System (ADS)

    K, Ayishabi P.; Chatanathodi, Raghu

    2017-10-01

    We have studied the adsorption of benzene on three low index surfaces of platinum using plane-wave Density Functional Theory (DFT) calculations, taking into consideration van der Waals (vdW) interaction. Experimentally, it is known that benzene adsorbs at the bridge site on the (111) surface, but in case of (110) and (100), this is not known yet. Our calculations show that benzene preferably adsorbs on bridge position on Pt(111) surface, whereas on Pt(110) and Pt(100) surfaces, the hollow position is energetically more favoured. The structural and electronic modifications of molecule and the surfaces are also examined. In all cases, adsorption-induced distortions of adsorbate-substrate complex are found to be modest in character, but relatively maximum in case of the (110) facet. The molecule is bound most strongly to the (110) surface. Importantly, we find that adsorption at bridge and atop positions are energetically feasible on the (110) surface, with the canting of benzene ring at a small angle from the metal plane. We study changes in electronic structure and the net charge transfer upon adsorption of benzene on all three low index planes. Inclusion of vdW interactions is important for obtaining realistic adsorption strengths for benzene on various Pt facets.

  18. Van der Waals MoS2/VO2 heterostructure junction with tunable rectifier behavior and efficient photoresponse.

    PubMed

    Oliva, Nicoló; Casu, Emanuele Andrea; Yan, Chen; Krammer, Anna; Rosca, Teodor; Magrez, Arnaud; Stolichnov, Igor; Schueler, Andreas; Martin, Olivier J F; Ionescu, Adrian Mihai

    2017-10-27

    Junctions between n-type semiconductors of different electron affinity show rectification if the junction is abrupt enough. With the advent of 2D materials, we are able to realize thin van der Waals (vdW) heterostructures based on a large diversity of materials. In parallel, strongly correlated functional oxides have emerged, having the ability to show reversible insulator-to-metal (IMT) phase transition by collapsing their electronic bandgap under a certain external stimulus. Here, we report for the first time the electronic and optoelectronic characterization of ultra-thin n-n heterojunctions fabricated using deterministic assembly of multilayer molybdenum disulphide (MoS 2 ) on a phase transition material, vanadium dioxide (VO 2 ). The vdW MoS 2 /VO 2 heterojunction combines the excellent blocking capability of an n-n junction with a high conductivity in on-state, and it can be turned into a Schottky rectifier at high applied voltage or at temperatures higher than 68 °C, exploiting the metal state of VO 2 . We report tunable diode-like current rectification with a good diode ideality factor of 1.75 and excellent conductance swing of 120 mV/dec. Finally, we demonstrate unique tunable photosensitivity and excellent junction photoresponse in the 500/650 nm wavelength range.

  19. Leucine/Pd-loaded (5,5) single-walled carbon nanotube matrix as a novel nanobiosensors for in silico detection of protein.

    PubMed

    Yoosefian, Mehdi; Etminan, Nazanin

    2018-06-01

    We have designed a novel nanobiosensor for in silico detecting proteins based on leucine/Pd-loaded single-walled carbon nanotube matrix. Density functional theory at the B3LYP/6-31G (d) level of theory was realized to analyze the geometrical and electronic structure of the proposed nanobiosensor. The solvent effects were investigated using the Tomasi's polarized continuum model. Atoms-in-molecules theory was used to study the nature of interactions by calculating the electron density ρ(r) and Laplacian at the bond critical points. Natural bond orbital analysis was performed to achieve a deep understanding of the nature of the interactions. The biosensor has potential application for high sensitive and rapid response to protein due to the chemical adsorption of L-leucine amino acid onto Pd-loaded single-walled carbon nanotube and reactive functional groups that can incorporate in hydrogen binding, hydrophobic interactions and van der Waals forces with the protein surface in detection process.

  20. Origin of n-type conductivity in two-dimensional InSe: In atoms from surface adsorption and van der Waals gap

    NASA Astrophysics Data System (ADS)

    Wang, Hui; Shi, Jun-jie; Huang, Pu; Ding, Yi-min; Wu, Meng; Cen, Yu-lang; Yu, Tongjun

    2018-04-01

    Recently, two-dimensional (2D) InSe nanosheet becomes a promising material for electronic and optoelectronic nano-devices due to its excellent electron transport, wide bandgap tunability and good metal contact. The inevitable native point defects are essential in determining its characteristics and device performance. Here we investigate the defect formation energy and thermodynamic transition levels for the most important native defects and clarify the physical origin of n-type conductivity in unintentionally doped 2D InSe by using the powerful first-principles calculations. We find that both surface In adatom and Se vacancy are the key defects, and the In adatom, donated 0.65 electrons to the host, causes the n-type conductivity in monolayer InSe under In-rich conditions. For bilayer or few-layer InSe, the In interstitial within the van der Waals gap, transferred 0.68 electrons to InSe, is found to be the most stable donor defect, which dominates the n-type character. Our results are significant for understanding the defect nature of 2D InSe and improving the related nano-device performance.

  1. Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Perdew, John P.; Tang, Hong; Shahi, Chandra

    2018-02-01

    Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a small but ubiquitous many-body attraction that presents challenges to density functional theory. How does the binding energy depend upon the size or number of atoms in one of a pair of identical nanostructures? To answer this question, we treat each nanostructure as a whole object, not as a collection of atoms. Our calculations start from an accurate static dipole polarizability for each considered nanostructure, and an accurate equilibrium center-to-center distance for the pair (the latter from experiment or from the vdW-DF-cx functional). We consider the competition in each term -C2k/d2k (k = 3, 4, 5) of the long-range vdW series for the interaction energy, between the size dependence of the vdW coefficient C2k and that of the 2kth power of the center-to-center distance d. The damping of these vdW terms can be negligible, but in any case, it does not affect the size dependence for a given term in the absence of non-vdW binding. To our surprise, the vdW energy can be size-independent for quasi-spherical nanoclusters bound to one another by vdW interaction, even with strong nonadditivity of the vdW coefficient, as demonstrated for fullerenes. We also show that, for low-dimensional systems, the vdW interaction yields the strongest size-dependence, in stark contrast to that of fullerenes. We illustrate this with parallel planar polycyclic aromatic hydrocarbons. The size dependences of other morphologies or bonding types lie between, as shown by sodium clusters.

  2. Turbulent mixing of a slightly supercritical van der Waals fluid at low-Mach number

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Battista, F.; Casciola, C. M.; Picano, F.

    2014-05-15

    Supercritical fluids near the critical point are characterized by liquid-like densities and gas-like transport properties. These features are purposely exploited in different contexts ranging from natural products extraction/fractionation to aerospace propulsion. Large part of studies concerns this last context, focusing on the dynamics of supercritical fluids at high Mach number where compressibility and thermodynamics strictly interact. Despite the widespread use also at low Mach number, the turbulent mixing properties of slightly supercritical fluids have still not investigated in detail in this regime. This topic is addressed here by dealing with Direct Numerical Simulations of a coaxial jet of a slightlymore » supercritical van der Waals fluid. Since acoustic effects are irrelevant in the low Mach number conditions found in many industrial applications, the numerical model is based on a suitable low-Mach number expansion of the governing equation. According to experimental observations, the weakly supercritical regime is characterized by the formation of finger-like structures – the so-called ligaments – in the shear layers separating the two streams. The mechanism of ligament formation at vanishing Mach number is extracted from the simulations and a detailed statistical characterization is provided. Ligaments always form whenever a high density contrast occurs, independently of real or perfect gas behaviors. The difference between real and perfect gas conditions is found in the ligament small-scale structure. More intense density gradients and thinner interfaces characterize the near critical fluid in comparison with the smoother behavior of the perfect gas. A phenomenological interpretation is here provided on the basis of the real gas thermodynamics properties.« less

  3. Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tao, Jianmin

    Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a small but ubiquitous many-body attraction that presents challenges to density functional theory. How does the binding energy depend upon the size or number of atoms in one of a pair of identical nanostructures? To answer this question, we treat each nanostructure properly as a whole object, not as a collection of atoms. Our calculations start from an accurate static dipole polarizability for each considered nanostructure, and an accurate equilibrium center-to-center distance for the pair (the latter from experiment, or from the vdW-DF-cx functional). We consider the competition in each termmore » $$-C_{2k}/d^{2k}$$ ($k=3, 4, 5$) of the long-range vdW series for the interaction energy, between the size dependence of the vdW coefficient $$C_{2k}$$ and that of the $2k$-th power of the center-to-center distance $d$. The damping of these vdW terms can be negligible, but in any case it does not affect the size dependence for a given term in the absence of non-vdW binding. To our surprise, the vdW energy can be size-independent for quasi-spherical nanoclusters bound to one another by vdW interaction, even with strong nonadditivity of the vdW coefficient, as demonstrated for fullerenes. We also show that, for low-dimensional systems, the vdW interaction yields the strongest size-dependence, in stark contrast to that of fullerenes. We illustrate this with parallel planar polycyclic aromatic hydrocarbons. Other cases are between, as shown by sodium clusters.« less

  4. Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures

    DOE PAGES

    Tao, Jianmin

    2018-02-21

    Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a small but ubiquitous many-body attraction that presents challenges to density functional theory. How does the binding energy depend upon the size or number of atoms in one of a pair of identical nanostructures? To answer this question, we treat each nanostructure properly as a whole object, not as a collection of atoms. Our calculations start from an accurate static dipole polarizability for each considered nanostructure, and an accurate equilibrium center-to-center distance for the pair (the latter from experiment, or from the vdW-DF-cx functional). We consider the competition in each termmore » $$-C_{2k}/d^{2k}$$ ($k=3, 4, 5$) of the long-range vdW series for the interaction energy, between the size dependence of the vdW coefficient $$C_{2k}$$ and that of the $2k$-th power of the center-to-center distance $d$. The damping of these vdW terms can be negligible, but in any case it does not affect the size dependence for a given term in the absence of non-vdW binding. To our surprise, the vdW energy can be size-independent for quasi-spherical nanoclusters bound to one another by vdW interaction, even with strong nonadditivity of the vdW coefficient, as demonstrated for fullerenes. We also show that, for low-dimensional systems, the vdW interaction yields the strongest size-dependence, in stark contrast to that of fullerenes. We illustrate this with parallel planar polycyclic aromatic hydrocarbons. Other cases are between, as shown by sodium clusters.« less

  5. Gate-tunable diode-like current rectification and ambipolar transport in multilayer van der Waals ReSe2/WS2 p-n heterojunctions.

    PubMed

    Wang, Cong; Yang, Shengxue; Xiong, Wenqi; Xia, Congxin; Cai, Hui; Chen, Bin; Wang, Xiaoting; Zhang, Xinzheng; Wei, Zhongming; Tongay, Sefaattin; Li, Jingbo; Liu, Qian

    2016-10-12

    Vertically stacked van der Waals (vdW) heterojunctions of two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted a great deal of attention due to their fascinating properties. In this work, we report two important gate-tunable phenomena in new artificial vdW p-n heterojunctions created by vertically stacking p-type multilayer ReSe 2 and n-type multilayer WS 2 : (1) well-defined strong gate-tunable diode-like current rectification across the p-n interface is observed, and the tunability of the electronic processes is attributed to the tunneling-assisted interlayer recombination induced by majority carriers across the vdW interface; (2) the distinct ambipolar behavior under gate voltage modulation both at forward and reverse bias voltages is found in the vdW ReSe 2 /WS 2 heterojunction transistors and a corresponding transport model is proposed for the tunable polarity behaviors. The findings may provide some new opportunities for building nanoscale electronic and optoelectronic devices.

  6. Two-dimensional GaSe/MoSe2 misfit bilayer heterojunctions by van der Waals epitaxy.

    PubMed

    Li, Xufan; Lin, Ming-Wei; Lin, Junhao; Huang, Bing; Puretzky, Alexander A; Ma, Cheng; Wang, Kai; Zhou, Wu; Pantelides, Sokrates T; Chi, Miaofang; Kravchenko, Ivan; Fowlkes, Jason; Rouleau, Christopher M; Geohegan, David B; Xiao, Kai

    2016-04-01

    Two-dimensional (2D) heterostructures hold the promise for future atomically thin electronics and optoelectronics because of their diverse functionalities. Although heterostructures consisting of different 2D materials with well-matched lattices and novel physical properties have been successfully fabricated via van der Waals (vdW) epitaxy, constructing heterostructures from layered semiconductors with large lattice misfits remains challenging. We report the growth of 2D GaSe/MoSe2 heterostructures with a large lattice misfit using two-step chemical vapor deposition (CVD). Both vertically stacked and lateral heterostructures are demonstrated. The vertically stacked GaSe/MoSe2 heterostructures exhibit vdW epitaxy with well-aligned lattice orientation between the two layers, forming a periodic superlattice. However, the lateral heterostructures exhibit no lateral epitaxial alignment at the interface between GaSe and MoSe2 crystalline domains. Instead of a direct lateral connection at the boundary region where the same lattice orientation is observed between GaSe and MoSe2 monolayer domains in lateral GaSe/MoSe2 heterostructures, GaSe monolayers are found to overgrow MoSe2 during CVD, forming a stripe of vertically stacked vdW heterostructures at the crystal interface. Such vertically stacked vdW GaSe/MoSe2 heterostructures are shown to form p-n junctions with effective transport and separation of photogenerated charge carriers between layers, resulting in a gate-tunable photovoltaic response. These GaSe/MoSe2 vdW heterostructures should have applications as gate-tunable field-effect transistors, photodetectors, and solar cells.

  7. Two-dimensional GaSe/MoSe2 misfit bilayer heterojunctions by van der Waals epitaxy

    PubMed Central

    Li, Xufan; Lin, Ming-Wei; Lin, Junhao; Huang, Bing; Puretzky, Alexander A.; Ma, Cheng; Wang, Kai; Zhou, Wu; Pantelides, Sokrates T.; Chi, Miaofang; Kravchenko, Ivan; Fowlkes, Jason; Rouleau, Christopher M.; Geohegan, David B.; Xiao, Kai

    2016-01-01

    Two-dimensional (2D) heterostructures hold the promise for future atomically thin electronics and optoelectronics because of their diverse functionalities. Although heterostructures consisting of different 2D materials with well-matched lattices and novel physical properties have been successfully fabricated via van der Waals (vdW) epitaxy, constructing heterostructures from layered semiconductors with large lattice misfits remains challenging. We report the growth of 2D GaSe/MoSe2 heterostructures with a large lattice misfit using two-step chemical vapor deposition (CVD). Both vertically stacked and lateral heterostructures are demonstrated. The vertically stacked GaSe/MoSe2 heterostructures exhibit vdW epitaxy with well-aligned lattice orientation between the two layers, forming a periodic superlattice. However, the lateral heterostructures exhibit no lateral epitaxial alignment at the interface between GaSe and MoSe2 crystalline domains. Instead of a direct lateral connection at the boundary region where the same lattice orientation is observed between GaSe and MoSe2 monolayer domains in lateral GaSe/MoSe2 heterostructures, GaSe monolayers are found to overgrow MoSe2 during CVD, forming a stripe of vertically stacked vdW heterostructures at the crystal interface. Such vertically stacked vdW GaSe/MoSe2 heterostructures are shown to form p-n junctions with effective transport and separation of photogenerated charge carriers between layers, resulting in a gate-tunable photovoltaic response. These GaSe/MoSe2 vdW heterostructures should have applications as gate-tunable field-effect transistors, photodetectors, and solar cells. PMID:27152356

  8. Critical behavior of the van der Waals bonded ferromagnet Fe 3 - x GeTe 2

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Liu, Yu; Ivanovski, V. N.; Petrovic, C.

    The critical properties of the single-crystalline van der Waals bonded ferromagnet Fe 3-xGeTe 2 were investigated by bulk dc magnetization around the paramagnetic to ferromagnetic (FM) phase transition. The Fe 3-xGeTe 2 single crystals grown by self-flux method with Fe deficiency x ≈ 0.36 exhibit bulk FM ordering below T c = 152 K. The Mössbauer spectroscopy was used to provide information on defects and local atomic environment in such crystals. Critical exponents β = 0.372(4) with a critical temperature T c= 151.25(5) K and γ = 1.265(15) with T c = 151.17(12) K are obtained by the Kouvel-Fisher method,more » whereas δ = 4.50 ( 1 ) is obtained by a critical isotherm analysis at T c = 151 K. These critical exponents obey the Widom scaling relation δ = 1 + γ / β , indicating self-consistency of the obtained values. With these critical exponents the isotherm M(H) curves below and above the critical temperatures collapse into two independent universal branches, obeying the single scaling equation m = f±(h), where m and h are renormalized magnetization and field, respectively. The exponents determined in this study are close to those calculated from the results of the renormalization group approach for a heuristic model of three-dimensional Heisenberg (d = 3,n = 3) spins coupled with the attractive long-range interactions between spins that decay as J(r) ≈ r -(3+σ) with σ = 1.89.« less

  9. Critical behavior of the van der Waals bonded ferromagnet Fe 3 - x GeTe 2

    DOE PAGES

    Liu, Yu; Ivanovski, V. N.; Petrovic, C.

    2017-10-29

    The critical properties of the single-crystalline van der Waals bonded ferromagnet Fe 3-xGeTe 2 were investigated by bulk dc magnetization around the paramagnetic to ferromagnetic (FM) phase transition. The Fe 3-xGeTe 2 single crystals grown by self-flux method with Fe deficiency x ≈ 0.36 exhibit bulk FM ordering below T c = 152 K. The Mössbauer spectroscopy was used to provide information on defects and local atomic environment in such crystals. Critical exponents β = 0.372(4) with a critical temperature T c= 151.25(5) K and γ = 1.265(15) with T c = 151.17(12) K are obtained by the Kouvel-Fisher method,more » whereas δ = 4.50 ( 1 ) is obtained by a critical isotherm analysis at T c = 151 K. These critical exponents obey the Widom scaling relation δ = 1 + γ / β , indicating self-consistency of the obtained values. With these critical exponents the isotherm M(H) curves below and above the critical temperatures collapse into two independent universal branches, obeying the single scaling equation m = f±(h), where m and h are renormalized magnetization and field, respectively. The exponents determined in this study are close to those calculated from the results of the renormalization group approach for a heuristic model of three-dimensional Heisenberg (d = 3,n = 3) spins coupled with the attractive long-range interactions between spins that decay as J(r) ≈ r -(3+σ) with σ = 1.89.« less

  10. Towards understanding the effects of van der Waals strengths on the electric double-layer structures and capacitive behaviors

    NASA Astrophysics Data System (ADS)

    Yang, Huachao; Bo, Zheng; Yang, Jinyuan; Yan, Jianhua; Cen, Kefa

    2017-10-01

    Solid-liquid interactions are considered to play a crucial role in charge storage capability of electric double-layer capacitors (EDLCs). In this work, effects of van der Waals (VDW) strengths on the EDL structures and capacitive performances within two representative electrolytes of solvated aqueous solutions and solvent-free ionic liquids are illuminated by molecular dynamics simulations. Single crystalline metals with similar lattice constant but diverse VDW potentials are employed as electrodes. Upon enhancing VDW strengths, capacitance of aqueous electrolytes first increases conspicuously by ∼34.0% and then descends, manifesting a non-monotonic trend, which goes beyond traditional perspectives. Such unusual observation is interpreted by the excluded-volume effects stemmed from ion-solvent competitions. Stimulated by predominant coulombic interactions, more ions are aggregated at the interface despite of the increasing VDW potentials, facilitating superior screening efficiency and capacitance. However, further enhancing strengths preferentially attracts more solvents instead of ions to the electrified surface, which in turn strikingly repels ions from Helmholtz layers, deteriorating electrode capacitance. An essentially similar feather is also recognized for ionic liquids, while the corresponding mechanisms are prominently ascribed to the suppressed ionic separations issued from cation-anion competitions. We highlight that constructing electrode materials with a moderate-hydrophilicity could further advance the performances of EDLCs.

  11. Engineering graphene and TMDs based van der Waals heterostructures for photovoltaic and photoelectrochemical solar energy conversion.

    PubMed

    Li, Changli; Cao, Qi; Wang, Faze; Xiao, Yequan; Li, Yanbo; Delaunay, Jean-Jacques; Zhu, Hongwei

    2018-05-08

    Graphene and two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted significant interest due to their unique properties that cannot be obtained in their bulk counterparts. These atomically thin 2D materials have demonstrated strong light-matter interactions, tunable optical bandgap structures and unique structural and electrical properties, rendering possible the high conversion efficiency of solar energy with a minimal amount of active absorber material. The isolated 2D monolayer can be stacked into arbitrary van der Waals (vdWs) heterostructures without the need to consider lattice matching. Several combinations of 2D/3D and 2D/2D materials have been assembled to create vdWs heterojunctions for photovoltaic (PV) and photoelectrochemical (PEC) energy conversion. However, the complex, less-constrained, and more environmentally vulnerable interface in a vdWs heterojunction is different from that of a conventional, epitaxially grown heterojunction, engendering new challenges for surface and interface engineering. In this review, the physics of band alignment, the chemistry of surface modification and the behavior of photoexcited charge transfer at the interface during PV and PEC processes will be discussed. We will present a survey of the recent progress and challenges of 2D/3D and 2D/2D vdWs heterojunctions, with emphasis on their applicability to PV and PEC devices. Finally, we will discuss emerging issues yet to be explored for 2D materials to achieve high solar energy conversion efficiency and possible strategies to improve their performance.

  12. Semi-empirical correlation for binary interaction parameters of the Peng-Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor-liquid equilibrium.

    PubMed

    Fateen, Seif-Eddeen K; Khalil, Menna M; Elnabawy, Ahmed O

    2013-03-01

    Peng-Robinson equation of state is widely used with the classical van der Waals mixing rules to predict vapor liquid equilibria for systems containing hydrocarbons and related compounds. This model requires good values of the binary interaction parameter kij . In this work, we developed a semi-empirical correlation for kij partly based on the Huron-Vidal mixing rules. We obtained values for the adjustable parameters of the developed formula for over 60 binary systems and over 10 categories of components. The predictions of the new equation system were slightly better than the constant-kij model in most cases, except for 10 systems whose predictions were considerably improved with the new correlation.

  13. Self-Sealed Bionic Long Microchannels with Thin Walls and Designable Nanoholes Prepared by Line-Contact Capillary-Force Assembly.

    PubMed

    Lao, Zhao-Xin; Hu, Yan-Lei; Pan, Deng; Wang, Ren-Yan; Zhang, Chen-Chu; Ni, Jin-Cheng; Xu, Bing; Li, Jia-Wen; Wu, Dong; Chu, Jia-Ru

    2017-06-01

    Long microchannels with thin walls, small width, and nanoholes or irregular shaped microgaps, which are similar to capillaries or cancerous vessels, are urgently needed to simulate the physiological activities in human body. However, the fabrication of such channels remains challenging. Here, microchannels with designable holes are manufactured by combining laser printing with line-contact capillary-force assembly. Two microwalls are first printed by femtosecond laser direct-writing, and subsequently driven to collapse into a channel by the capillary force that arises in the evaporation of developer. The channel can remain stable in solvent due to the enhanced Van der Waals' force caused by the line-contact of microwalls. Microchannels with controllable nanoholes and almost arbitrary patterns can be fabricated without any bonding or multistep processes. As-prepared microchannels, with wall thicknesses less than 1 µm, widths less than 3 µm, lengths more than 1 mm, are comparable with human capillaries. In addition, the prepared channels also exhibit the ability to steer the flow of liquid without any external pump. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. High-level ab initio studies of NO(X2Π)-O2(X3Σg -) van der Waals complexes in quartet states

    NASA Astrophysics Data System (ADS)

    Grein, Friedrich

    2018-05-01

    Geometry optimisations were performed on nine different structures of NO(X2Π)-O2(X3Σg-) van der Waals complexes in their quartet states, using the explicitly correlated RCCSD(T)-F12b method with basis sets up to the cc-pVQZ-F12 level. For the most stable configurations, counterpoise-corrected optimisations as well as extrapolations to the complete basis set (CBS) were performed. The X structure in the 4A‧ state was found to be most stable, with a CBS binding energy of -157 cm-1. The slipped tilted structures with N closer to O2 (Slipt-N), as well as the slipped parallel structure with O of NO closer to O2 (Slipp-O) in 4A″ states have binding energies of about -130 cm-1. C2v and linear complexes are less stable. According to calculated harmonic frequencies, the X isomer is bound. Isotropic hyperfine coupling constants of the complex are compared with those of the monomers.

  15. Heat Conduction Analysis of Randomly Dispersed Single-Walled Carbon Nanotubes

    DTIC Science & Technology

    2007-06-01

    Tersoff-Brenner Potential , Lennard Jones Potential 16. PRICE CODE 17. SECURITY CLASSIFICATION OF REPORT Unclassified 18. SECURITY...25 Table 3. Lennard - Jones Potential Results for (6, 6) SWNT...various relative 5 positions using the Lennard - Jones pair potential for van der Waals interaction between adjacent SWNTs. Finally, using the data

  16. Toward a Mechanistic Understanding of Vertical Growth of van der Waals Stacked 2D Materials: A Multiscale Model and Experiments.

    PubMed

    Ye, Han; Zhou, Jiadong; Er, Dequan; Price, Christopher C; Yu, Zhongyuan; Liu, Yumin; Lowengrub, John; Lou, Jun; Liu, Zheng; Shenoy, Vivek B

    2017-12-26

    Vertical stacking of monolayers via van der Waals (vdW) interaction opens promising routes toward engineering physical properties of two-dimensional (2D) materials and designing atomically thin devices. However, due to the lack of mechanistic understanding, challenges remain in the controlled fabrication of these structures via scalable methods such as chemical vapor deposition (CVD) onto substrates. In this paper, we develop a general multiscale model to describe the size evolution of 2D layers and predict the necessary growth conditions for vertical (initial + subsequent layers) versus in-plane lateral (monolayer) growth. An analytic thermodynamic criterion is established for subsequent layer growth that depends on the sizes of both layers, the vdW interaction energies, and the edge energy of 2D layers. Considering the time-dependent growth process, we find that temperature and adatom flux from vapor are the primary criteria affecting the self-assembled growth. The proposed model clearly demonstrates the distinct roles of thermodynamic and kinetic mechanisms governing the final structure. Our model agrees with experimental observations of various monolayer and bilayer transition metal dichalcogenides grown by CVD and provides a predictive framework to guide the fabrication of vertically stacked 2D materials.

  17. Rearrangement of van der Waals stacking and formation of a singlet state at T = 90 K in a cluster magnet

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sheckelton, John P.; Plumb, Kemp W.; Trump, Benjamin A.

    Insulating Nb3Cl8 is a layered chloride consisting of two-dimensional triangular layers of Seff = 1/2 Nb3Cl13 clusters at room temperature. Magnetic susceptibility measurement show a sharp, hysteretic drop to a temperature independent value below T = 90 K. Specific heat measurements show that the transition is first order, with ΔS ≈ 5 J K-1 mol-1 f.u.-1, and a low temperature T-linear contribution originating from defect spins. Neutron and X-ray diffraction show a lowering of symmetry from trigonal P[3 with combining macron]m1 to monoclinic C2/m symmetry, with a change in layer stacking from –AB–AB– to –AB'–BC'–CA'– and no observed magnetic order.more » This lowering of symmetry and rearrangement of successive layers evades geometric magnetic frustration to form a singlet ground state. It is the lowest temperature at which a change in stacking sequence is known to occur in a van der Waals solid, occurs in the absence of orbital degeneracies, and suggests that designer 2-D heterostructures may be able to undergo similar phase transitions.« less

  18. Structure of the complex between teicoplanin and a bacterial cell-wall peptide: use of a carrier-protein approach

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Economou, Nicoleta J.; Zentner, Isaac J.; Lazo, Edwin

    2013-04-01

    Using a carrier-protein strategy, the structure of teicoplanin bound to its bacterial cell-wall target has been determined. The structure reveals the molecular determinants of target recognition, flexibility in the antibiotic backbone and intrinsic radiation sensitivity of teicoplanin. Multidrug-resistant bacterial infections are commonly treated with glycopeptide antibiotics such as teicoplanin. This drug inhibits bacterial cell-wall biosynthesis by binding and sequestering a cell-wall precursor: a d-alanine-containing peptide. A carrier-protein strategy was used to crystallize the complex of teicoplanin and its target peptide by fusing the cell-wall peptide to either MBP or ubiquitin via native chemical ligation and subsequently crystallizing the protein–peptide–antibiotic complex.more » The 2.05 Å resolution MBP–peptide–teicoplanin structure shows that teicoplanin recognizes its ligand through a combination of five hydrogen bonds and multiple van der Waals interactions. Comparison of this teicoplanin structure with that of unliganded teicoplanin reveals a flexibility in the antibiotic peptide backbone that has significant implications for ligand recognition. Diffraction experiments revealed an X-ray-induced dechlorination of the sixth amino acid of the antibiotic; it is shown that teicoplanin is significantly more radiation-sensitive than other similar antibiotics and that ligand binding increases radiosensitivity. Insights derived from this new teicoplanin structure may contribute to the development of next-generation antibacterials designed to overcome bacterial resistance.« less

  19. Two-dimensional GaSe/MoSe 2 misfit bilayer heterojunctions by van der Waals epitaxy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li, Xufan; Lin, Ming-Wei; Lin, Junhao

    Two-dimensional (2D) heterostructures hold the promise for future atomically-thin electronics and optoelectronics due to their diverse functionalities. While heterostructures consisting of different transition metal dichacolgenide monolayers with well-matched lattices and novel physical properties have been successfully fabricated via van der Waals (vdW) or edge epitaxy, constructing heterostructures from monolayers of layered semiconductors with large lattice misfits still remains challenging. Here, we report the growth of monolayer GaSe/MoSe 2 heterostructures with large lattice misfit by two-step chemical vapor deposition (CVD). Both vertically stacked and lateral heterostructures are demonstrated. The vertically stacked GaSe/MoSe 2 heterostructures exhibit vdW epitaxy with well-aligned lattice orientationmore » between the two layers, forming an incommensurate vdW heterostructure. However, the lateral heterostructures exhibit no lateral epitaxial alignment at the interface between GaSe and MoSe 2 crystalline domains. Instead of a direct lateral connection at the boundary region where the same lattice orientation is observed between GaSe and MoSe 2 monolayer domains in lateral GaSe/MoSe 2 heterostructures, GaSe monolayers are found to overgrow MoSe 2 during CVD, forming a stripe of vertically stacked vdW heterostructure at the crystal interface. Such vertically-stacked vdW GaSe/MoSe 2 heterostructures are shown to form p-n junctions with effective transport and separation of photo-generated charge carriers between layers, resulting in a gate-tunable photovoltaic response. In conclusion, these GaSe/MoSe 2 vdW heterostructures should have applications as gate-tunable field-effect transistors, photodetectors, and solar cells.« less

  20. Two-dimensional GaSe/MoSe 2 misfit bilayer heterojunctions by van der Waals epitaxy

    DOE PAGES

    Li, Xufan; Lin, Ming-Wei; Lin, Junhao; ...

    2016-04-01

    Two-dimensional (2D) heterostructures hold the promise for future atomically-thin electronics and optoelectronics due to their diverse functionalities. While heterostructures consisting of different transition metal dichacolgenide monolayers with well-matched lattices and novel physical properties have been successfully fabricated via van der Waals (vdW) or edge epitaxy, constructing heterostructures from monolayers of layered semiconductors with large lattice misfits still remains challenging. Here, we report the growth of monolayer GaSe/MoSe 2 heterostructures with large lattice misfit by two-step chemical vapor deposition (CVD). Both vertically stacked and lateral heterostructures are demonstrated. The vertically stacked GaSe/MoSe 2 heterostructures exhibit vdW epitaxy with well-aligned lattice orientationmore » between the two layers, forming an incommensurate vdW heterostructure. However, the lateral heterostructures exhibit no lateral epitaxial alignment at the interface between GaSe and MoSe 2 crystalline domains. Instead of a direct lateral connection at the boundary region where the same lattice orientation is observed between GaSe and MoSe 2 monolayer domains in lateral GaSe/MoSe 2 heterostructures, GaSe monolayers are found to overgrow MoSe 2 during CVD, forming a stripe of vertically stacked vdW heterostructure at the crystal interface. Such vertically-stacked vdW GaSe/MoSe 2 heterostructures are shown to form p-n junctions with effective transport and separation of photo-generated charge carriers between layers, resulting in a gate-tunable photovoltaic response. In conclusion, these GaSe/MoSe 2 vdW heterostructures should have applications as gate-tunable field-effect transistors, photodetectors, and solar cells.« less

  1. Bandgap engineering and charge separation in two-dimensional GaS-based van der Waals heterostructures for photocatalytic water splitting

    NASA Astrophysics Data System (ADS)

    Wang, Biao; Kuang, Anlong; Luo, Xukai; Wang, Guangzhao; Yuan, Hongkuan; Chen, Hong

    2018-05-01

    Two-dimensional (2D) gallium sulfide (GaS), hexagonal boron nitride (h-BN) and graphitic carbon nitride (g-C3N4) have been fabricated and expected to be promising photocatalysts under ultraviolet irradiation. Here, we employ hybrid density functional calculations to explore the potential of the 2D GaS-based heterojunctions GaS/h-BN (g-C3N4) for the design of efficient water redox photocatalysts. Both heterostructures can be formed via van der Waals (vdW) interaction and are direct bandgap semiconductors, whose bandgaps are reduced comparing with isolated GaS, h-BN or g-C3N4 monolayers and whose bandedges straddle water redox potentials. Furthermore, the optical absorption of GaS/h-BN (g-C3N4) heterostructures is observably enhanced in the ultraviolet-visible (UV-vis) light range. The electron-hole pairs in GaS/h-BN (g-C3N4) heterostructures are completely separated from different layers. In addition, the in-plane biaxial strain can effectively modulate the electronic properties of GaS/h-BN (g-C3N4) heterostructures. Thus the GaS/h-BN (g-C3N4) heterostructures are anticipated to be promising candidates for photocatalytic water splitting to produce hydrogen.

  2. Strain and electric-field tunable valley states in 2D van der Waals MoTe2/WTe2 heterostructures

    NASA Astrophysics Data System (ADS)

    Zheng, Zhida; Wang, Xiaocha; Mi, Wenbo

    2016-12-01

    The strain and electric-field effects on the electronic structure of MoTe2/WTe2 van der Waals heterostructures are investigated by first-principles calculations. The MoTe2/WTe2 heterostructures are indirect band gap semiconductors under different strains except for 2%. At a strain from  -6% to 6% under a zero electric field, the band gap is 0.56, 0.62, 0.69, 0.62, 0.46, 0.37 and 0.29 eV, respectively. Meanwhile, spin splitting at the conduction band minimum (CBM) decreases monotonically from 76-1 meV, and that at the valance band maximum (VBM) is 232, 266, 292, 307, 319, 302 and 283 meV. At an electric field from  -0.3 to 0.3 V Å-1 under a 2% strain, VBM splitting decreases from 499-77 meV, but CBM splitting almost remains at 33 meV. A semiconductor-metal transition appears at an electric field of  -0.3 V Å-1. At different electric fields under a  -4% strain, CBM splitting monotonically increases from 37-154 meV, but VBM splitting is 437, 438, 378, 273, 150, 78 and 134 meV, respectively. Our results can provide a more significant basis for spintronic and valleytronic devices.

  3. Photoionisation study of Xe.CF{sub 4} and Kr.CF{sub 4} van-der-Waals molecules

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Alekseev, V. A., E-mail: alekseev@va3474.spb.edu; Kevorkyants, R.; Garcia, G. A.

    2016-05-14

    We report on photoionization studies of Xe.CF{sub 4} and Kr.CF{sub 4} van-der-Waals complexes produced in a supersonic expansion and detected using synchrotron radiation and photoelectron-photoion coincidence techniques. The ionization potential of CF{sub 4} is larger than those of the Xe and Kr atoms and the ground state of the Rg.CF{sub 4}{sup +} ion correlates with Rg{sup +} ({sup 2}P{sub 3/2}) + CF{sub 4}. The onset of the Rg.CF{sub 4}{sup +} signals was found to be only ∼0.2 eV below the Rg ionization potential. In agreement with experiment, complementary ab initio calculations show that vertical transitions originating from the potential minimummore » of the ground state of Rg.CF{sub 4} terminate at a part of the potential energy surfaces of Rg.CF{sub 4}{sup +}, which are approximately 0.05 eV below the Rg{sup +} ({sup 2}P{sub 3/2}) + CF{sub 4} dissociation limit. In contrast to the neutral complexes, which are most stable in the face geometry, for the Rg.CF{sub 4}{sup +} ions, the calculations show that the minimum of the potential energy surface is in the vertex geometry. Experiments which have been performed only with Xe.CF{sub 4} revealed no Xe.CF{sub 4}{sup +} signal above the first ionization threshold of Xe, suggesting that the Rg.CF{sub 4}{sup +} ions are not stable above the first dissociation limit.« less

  4. Anisotropic thermal transport in van der Waals layered alloys WSe2(1-x)Te2x

    NASA Astrophysics Data System (ADS)

    Qian, Xin; Jiang, Puqing; Yu, Peng; Gu, Xiaokun; Liu, Zheng; Yang, Ronggui

    2018-06-01

    Transition metal dichalcogenide (TMD) alloys have attracted great interest in recent years due to their tunable electronic properties and the semiconductor-metal phase transition along with their potential applications in solid-state memories and thermoelectrics among others. However, the thermal conductivity of layered TMD alloys remains largely unexplored despite that it plays a critical role in the reliability and functionality of TMD-enabled devices. In this work, we study the composition- and temperature-dependent anisotropic thermal conductivity of the van der Waals layered TMD alloys WSe2(1-x)Te2x in both the in-plane direction (parallel to the basal planes) and the cross-plane direction (along the c-axis) using time-domain thermoreflectance measurements. In the WSe2(1-x)Te2x alloys, the cross-plane thermal conductivity is observed to be dependent on the heating frequency (modulation frequency of the pump laser) due to the non-equilibrium transport between different phonon modes. Using a two-channel heat conduction model, we extracted the anisotropic thermal conductivity at the equilibrium limit. A clear discontinuity in both the cross-plane and the in-plane thermal conductivity is observed as x increases from 0.4 to 0.6 due to the phase transition from the 2H to the Td phase in the layered alloys. The temperature dependence of thermal conductivity for the TMD alloys was found to become weaker compared with the pristine 2H WSe2 and Td WTe2 due to the atomic disorder. This work serves as an important starting point for exploring phonon transport in layered alloys.

  5. Ab initio molecular orbital studies of the vibrational spectra of the van der Waals complexes of boron trifluoride with the noble gases.

    PubMed

    Ford, Thomas A

    2005-05-01

    The molecular structures, interaction energies, charge transfer properties and vibrational spectra of the van der Waals complexes formed between boron trifluoride and the noble gases neon, argon, krypton and xenon have been computed using second and fourth order Møller-Plesset perturbation theory and the Los Alamos National Laboratory LANL2DZ basis set. The complexes are all symmetric tops, with the noble gas atom acting as a sigma electron donor along the C3 axis of the BF3 molecule. The interaction energies are all vanishingly small, and the amount of charge transferred in each case is of the order of 0.01e. The directions of the wavenumber shifts of the symmetric bending (nu2) and antisymmetric stretching (nu3) modes of the BF3 fragment confirm those determined experimentally, and the shifts are shown to correlate well with the polarizability of the noble gas atom and the inverse sixth power of the intermonomer separation. The nu2 mode is substantially more sensitive to complexation than the nu3 vibration.

  6. Efficient band structure modulations in two-dimensional MnPSe3/CrSiTe3 van der Waals heterostructures.

    PubMed

    Pei, Qi; Wang, Xiaocha; Zou, Jijun; Mi, Wenbo

    2018-05-25

    As a research upsurge, van der Waals (vdW) heterostructures give rise to numerous combined merits and novel applications in nanoelectronics fields. Here, we systematically investigate the electronic structure of MnPSe 3 /CrSiTe 3 vdW heterostructures with various stacking patterns. Then, particular attention of this work is paid on the band structure modulations in MnPSe 3 /CrSiTe 3 vdW heterostructures via biaxial strain or electric field. Under a tensile strain, the relative band edge positions of heterostructures transform from type-I (nested) to type-II (staggered). The relocation of conduction band minimum also brings about a transition from indirect to direct band gap. Under a compressive strain, the electronic properties change from semiconducting to metallic. The physical mechanism of strain-dependent band structure may be ascribed to the shifts of the energy bands impelled by different superposition of atomic orbitals. Meanwhile, our calculations manifest that band gap values of MnPSe 3 /CrSiTe 3 heterostructures are insensitive to the electric field. Even so, by applying a suitable intensity of negative electric field, the band alignment transition from type-I to type-II can also be realized. The efficient band structure modulations via external factors endow MnPSe 3 /CrSiTe 3 heterostructures with great potential in novel applications, such as strain sensors, photocatalysis, spintronic and photoelectronic devices.

  7. Efficient band structure modulations in two-dimensional MnPSe3/CrSiTe3 van der Waals heterostructures

    NASA Astrophysics Data System (ADS)

    Pei, Qi; Wang, Xiaocha; Zou, Jijun; Mi, Wenbo

    2018-05-01

    As a research upsurge, van der Waals (vdW) heterostructures give rise to numerous combined merits and novel applications in nanoelectronics fields. Here, we systematically investigate the electronic structure of MnPSe3/CrSiTe3 vdW heterostructures with various stacking patterns. Then, particular attention of this work is paid on the band structure modulations in MnPSe3/CrSiTe3 vdW heterostructures via biaxial strain or electric field. Under a tensile strain, the relative band edge positions of heterostructures transform from type-I (nested) to type-II (staggered). The relocation of conduction band minimum also brings about a transition from indirect to direct band gap. Under a compressive strain, the electronic properties change from semiconducting to metallic. The physical mechanism of strain-dependent band structure may be ascribed to the shifts of the energy bands impelled by different superposition of atomic orbitals. Meanwhile, our calculations manifest that band gap values of MnPSe3/CrSiTe3 heterostructures are insensitive to the electric field. Even so, by applying a suitable intensity of negative electric field, the band alignment transition from type-I to type-II can also be realized. The efficient band structure modulations via external factors endow MnPSe3/CrSiTe3 heterostructures with great potential in novel applications, such as strain sensors, photocatalysis, spintronic and photoelectronic devices.

  8. Rotational superstructure in van der Waals heterostructure of self-assembled C 60 monolayer on the WSe 2 surface

    DOE PAGES

    Santos, Elton J. G.; Scullion, Declan; Chu, Ximo S.; ...

    2017-08-23

    Hybrid van der Waals (vdW) heterostructures composed of two-dimensional (2D) layered materials and self-assembled organic molecules are promising systems for electronic and optoelectronic applications with enhanced properties and performance. Control of molecular assembly is therefore paramount to fundamentally understand the nucleation, ordering, alignment, and electronic interaction of organic molecules with 2D materials. Here, we report the formation and detailed study of highly ordered, crystalline monolayers of C 60 molecules self-assembled on the surface of WSe 2 in well-ordered arrays with large grain sizes (~5 μm). Using high-resolution scanning tunneling microscopy (STM), we observe a periodic 2 × 2 superstructure inmore » the C 60 monolayer and identify four distinct molecular appearances. Using vdW-corrected ab initio density functional theory (DFT) simulations, we determine that the interplay between vdW and Coulomb interactions as well as adsorbate–adsorbate and adsorbate–substrate interactions results in specific rotational arrangements of the molecules forming the superstructure. The orbital ordering through the relative positions of bonds in adjacent molecules creates a charge redistribution that links the molecule units in a long-range network. Furthermore, this rotational superstructure extends throughout the self-assembled monolayer and opens a pathway towards engineering aligned hybrid organic/inorganic vdW heterostructures with 2D layered materials in a precise and controlled way.« less

  9. Rotational superstructure in van der Waals heterostructure of self-assembled C 60 monolayer on the WSe 2 surface

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Santos, Elton J. G.; Scullion, Declan; Chu, Ximo S.

    Hybrid van der Waals (vdW) heterostructures composed of two-dimensional (2D) layered materials and self-assembled organic molecules are promising systems for electronic and optoelectronic applications with enhanced properties and performance. Control of molecular assembly is therefore paramount to fundamentally understand the nucleation, ordering, alignment, and electronic interaction of organic molecules with 2D materials. Here, we report the formation and detailed study of highly ordered, crystalline monolayers of C 60 molecules self-assembled on the surface of WSe 2 in well-ordered arrays with large grain sizes (~5 μm). Using high-resolution scanning tunneling microscopy (STM), we observe a periodic 2 × 2 superstructure inmore » the C 60 monolayer and identify four distinct molecular appearances. Using vdW-corrected ab initio density functional theory (DFT) simulations, we determine that the interplay between vdW and Coulomb interactions as well as adsorbate–adsorbate and adsorbate–substrate interactions results in specific rotational arrangements of the molecules forming the superstructure. The orbital ordering through the relative positions of bonds in adjacent molecules creates a charge redistribution that links the molecule units in a long-range network. Furthermore, this rotational superstructure extends throughout the self-assembled monolayer and opens a pathway towards engineering aligned hybrid organic/inorganic vdW heterostructures with 2D layered materials in a precise and controlled way.« less

  10. vanC Cluster of Vancomycin-Resistant Enterococcus gallinarum BM4174

    PubMed Central

    Arias, Cesar A.; Courvalin, Patrice; Reynolds, Peter E.

    2000-01-01

    Glycopeptide-resistant enterococci of the VanC type synthesize UDP-muramyl-pentapeptide[d-Ser] for cell wall assembly and prevent synthesis of peptidoglycan precursors ending in d-Ala. The vanC cluster of Enterococcus gallinarum BM4174 consists of five genes: vanC-1, vanXYC, vanT, vanRC, and vanSC. Three genes are sufficient for resistance: vanC-1 encodes a ligase that synthesizes the dipeptide d-Ala-d-Ser for addition to UDP-MurNAc-tripeptide, vanXYC encodes a d,d-dipeptidase–carboxypeptidase that hydrolyzes d-Ala-d-Ala and removes d-Ala from UDP-MurNAc-pentapeptide[d-Ala], and vanT encodes a membrane-bound serine racemase that provides d-Ser for the synthetic pathway. The three genes are clustered: the start codons of vanXYC and vanT overlap the termination codons of vanC-1 and vanXYC, respectively. Two genes which encode proteins with homology to the VanS-VanR two-component regulatory system were present downstream from the resistance genes. The predicted amino acid sequence of VanRC exhibited 50% identity to VanR and 33% identity to VanRB. VanSC had 40% identity to VanS over a region of 308 amino acids and 24% identity to VanSB over a region of 285 amino acids. All residues with important functions in response regulators and histidine kinases were conserved in VanRC and VanSC, respectively. Induction experiments based on the determination of d,d-carboxypeptidase activity in cytoplasmic extracts confirmed that the genes were expressed constitutively. Using a promoter-probing vector, regions upstream from the resistance and regulatory genes were identified that have promoter activity. PMID:10817725

  11. Piezotronic effect in 1D van der Waals solid of elemental tellurium nanobelt for smart adaptive electronics

    NASA Astrophysics Data System (ADS)

    Gao, Shengjie; Wang, Yixiu; Wang, Ruoxing; Wu, Wenzhuo

    2017-10-01

    Emerging technologies in wearable systems demand that functional devices can adaptively interact with the human body, where mechanical stimuli are ubiquitous and abundant. However, the electrical manipulation of charge carriers underpins the operations of state-of-the-art devices, and the effective control of interfacial energetics for charge carriers by the dynamic mechanical stimuli is still a relatively unexplored degree of freedom for semiconductor nanodevices. Piezotronic effect in nanostructured piezoelectric semiconductors offers exciting opportunities in addressing the above challenges. Here we report the first experimental exploration of piezotronic effect in 1D van der Waals solid of p-type tellurium nanobelt and systematically investigate the strain-gated charge carriers transport properties. The strain-induced polarization charges at the [10\\bar{1}0] surfaces of Te nanobelt can modulate the electronic transport through the interfacial effect on the Schottky contacts and the volumetric effect on the conducting channel. The competing phenomenon between interfacial and volumetric effects has been studied for the first time in piezotronics. Our research allows the access to a broad range of characterization and application of Te nanomaterials for piezotronics and could guide the future study of piezotronic effect in other materials. This progress in piezotronics, together with emerging methods for deterministic production and assembly of nanomaterials, leads to compelling opportunities for research from basic studies of piezoelectricity and semiconductor properties in functional nanomaterials to the development of ‘smarter’ electronics and optoelectronics.

  12. Tip-Enhanced Nano-Spectroscopy, Imaging, and Control: From Single Molecules to van der Waals Materials

    NASA Astrophysics Data System (ADS)

    Park, Kyoung-Duck

    near-field probe. We reveal nanoscale correlations between surface biomolecules and intracellular organelle structures through near-field imaging of the spatial distribution of EGFRs on the membrane of A431 cancer cells. In addition, to understand modified spontaneous emission properties of single quantum dots coupled strongly with localized plasmon, we perform tip-enhanced photoluminescence (TEPL) spectroscopy of the single CdSe/ZnS quantum dots on gold film. We probe and control nanoscale processes in van der Waals two-dimensional (2D) materials. To understand lattice and electronic structure as well as elastic and phonon scattering properties of grain boundaries (GBs) in large-area graphene, we perform TERS imaging. Through correlated analysis of multispectral TERS images with corresponding topography and near-field scattering image, we reveal bilayer structure of GBs in the form of twisted stacking. In addition, we determine the misorientation angles of the bilayer GBs from a detailed quantitative investigation of the Raman modes. In addition, we present a new hybrid nano-optomechanical tip-enhanced spectroscopy and imaging approach combining TERS, TEPL, and atomic force local strain manipulation to probe the heterogeneous PL responses at nanoscale defects and control the local bandgap in transition metal dichalcogenide (TMD) monolayer. We further extend this approach to probe and control the radiative emission of dark excitons and localized excitons. Based on nano-tip enhanced spectroscopy with 600,000-fold PL enhancement induced by the plasmonic Purcell effect and few-fs radiative dynamics of the optical antenna tip, we can directly probe and actively modulate the dark exciton and localized exciton emissions in time ( ms) and space (<15 nm) at room temperature. Lastly, to extend the range of tip-enhanced microscopy applications to nano-crystallography and nonlinear optics, we present a generalizable approach controlling the excitation polarizability for both in

  13. Generalized closed form solutions for feasible dimension limit and pull-in characteristics of nanocantilever under the Influences of van der Waals and Casimir forces

    NASA Astrophysics Data System (ADS)

    Mukherjee, Banibrata; Sen, Siddhartha

    2018-04-01

    This paper presents generalized closed form expressions for determining the dimension limit for the basic design parameters as well as the pull-in characteristics of a nanocantilever beam under the influences of van der Waals and Casimir forces. The coupled nonlinear electromechanical problem of electrostatic nanocantilever is formulated in nondimensional form with Galerkin’s approximation considering the effects of these intermolecular forces and fringe field. The resulting integrals and higher order polynomials are solved numerically to derive the closed form expressions for maximum permissible detachment length, minimum feasible gap spacing and critical pull-in limit. The derived expressions are compared and validated as well with several reported literature showing reasonable agreement. The major advantages of the proposed closed form expressions are that, they do not contain any complex mathematical term or operation unlike in reported literature and thus they will serve as convenient tools for the NEMS community in successful design of various electrostatically actuated nanosystems.

  14. Buckling behaviors of single-walled carbon nanotubes inserted with a linear carbon-atom chain.

    PubMed

    Zhu, Chunhua; Chen, Yinfeng; Liu, Rumeng; Zhao, Junhua

    2018-08-17

    Buckling behaviors of single-walled carbon nanotubes (SWCNTs) inserted with a linear carbon-atom chain (CAC) (the composite structures are also called carbon nanowires (CNWs)) under torsion and bending as well as compression are studied using molecular dynamics (MD) simulations, respectively. Our MD results show that the critical buckling angles (or strains) of CNWs under the three presented kinds of loading patterns can be two times those of corresponding independent SWCNTs for long CNWs, while the buckling improvement is not obvious for short ones. The main reason is that the radial van der Waals force between the CAC and the SWCNT is very small for a short CNW, while it increases with increasing length and then tends to a constant for a long CNW. The obtained MD results agree well with those from available theoretical models. These findings will be a great help towards understanding the stability and reliability of the special CNT structures, and designing flexible CNT-based devices.

  15. Including screening in van der Waals corrected density functional theory calculations: the case of atoms and small molecules physisorbed on graphene.

    PubMed

    Silvestrelli, Pier Luigi; Ambrosetti, Alberto

    2014-03-28

    The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H2, H2O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

  16. Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method

    NASA Astrophysics Data System (ADS)

    Aykol, Muratahan; Doak, Jeff W.; Wolverton, C.

    2017-06-01

    We evaluate the energetic stabilities of white, red, and black allotropes of phosphorus using density functional theory (DFT) and hybrid functional methods, van der Waals (vdW) corrections (DFT+vdW and hybrid+vdW), vdW density functionals, and random phase approximation (RPA). We find that stability of black phosphorus over red-V (i.e., the violet form) is not ubiquitous among these methods, and the calculated enthalpies for the reaction phosphorus (red-V)→phosphorus (black) are scattered between -20 and 40 meV/atom. With local density and generalized gradient approximations, and hybrid functionals, mean absolute errors (MAEs) in densities of P allotropes relative to experiments are found to be around 10%-25%, whereas with vdW-inclusive methods, MAEs in densities drop below ˜5 %. While the inconsistency among the density functional methods could not shed light on the stability puzzle of black versus red phosphorus, comparison of their accuracy in predicting densities and the supplementary RPA results on relative stabilities indicate that opposite to the common belief, black and red phosphorus are almost degenerate, or the red-V (violet) form of phosphorus might even be the ground state.

  17. Chemical Compositions of Ligusticum chuanxiong Oil and Lemongrass Oil and Their Joint Action against Aphis citricola Van Der Goot (Hemiptera: Aphididae).

    PubMed

    Zhang, Chao; Liu, Runqiang; He, Jun; Ma, Zhiqing; Zhang, Xing

    2016-10-12

    In order to develop novel botanical insecticides, the joint action of Ligusticum chuanxiong oil (LCO) and lemongrass oil (LO) against Aphis citricola van der Goot was determined systematically indoors and outdoors. The chemical profiles of LCO and LO as determined by gas chromatography-mass spectrometry (GC-MS) analysis revealed that the main compounds from LCO were ( Z )-ligustilide (44.58%) and senkyunolide A (26.92%), and that of LO were geranial (42.16%) and neral (32.58%), respectively. The mixture of LCO and LO showed significant synergy against A. citricola , with a common-toxicity coefficient (CTC) value of 221.46 at the optimal ratio of LCO to LO (4:1, w : w ). Based on the results of solvents and emulsifiers screening, L. chuanxiong oil·Lemongrass oil 20% emulsifiable concentrate (20% LCO·LO EC) was developed, and its stability was confirmed with tests of cold and thermal storage. Field trials indicated that the insecticidal activity of the diluted 20% LCO·LO EC (1000 fold dilution) was comparable to conventional pesticide (20% imidacloprid EC) on A. citricola seven days after application. Thus, the mixture of LCO and LO has the potential to be further developed as a botanical pesticide.

  18. Spectroscopic properties of Arx-Zn and Arx-Ag+ (x = 1,2) van der Waals complexes

    NASA Astrophysics Data System (ADS)

    Oyedepo, Gbenga A.; Peterson, Charles; Schoendorff, George; Wilson, Angela K.

    2013-03-01

    Potential energy curves have been constructed using coupled cluster with singles, doubles, and perturbative triple excitations (CCSD(T)) in combination with all-electron and pseudopotential-based multiply augmented correlation consistent basis sets [m-aug-cc-pV(n + d)Z; m = singly, doubly, triply, n = D,T,Q,5]. The effect of basis set superposition error on the spectroscopic properties of Ar-Zn, Ar2-Zn, Ar-Ag+, and Ar2-Ag+ van der Waals complexes was examined. The diffuse functions of the doubly and triply augmented basis sets have been constructed using the even-tempered expansion. The a posteriori counterpoise scheme of Boys and Bernardi and its generalized variant by Valiron and Mayer has been utilized to correct for basis set superposition error (BSSE) in the calculated spectroscopic properties for diatomic and triatomic species. It is found that even at the extrapolated complete basis set limit for the energetic properties, the pseudopotential-based calculations still suffer from significant BSSE effects unlike the all-electron basis sets. This indicates that the quality of the approximations used in the design of pseudopotentials could have major impact on a seemingly valence-exclusive effect like BSSE. We confirm the experimentally determined equilibrium internuclear distance (re), binding energy (De), harmonic vibrational frequency (ωe), and C1Π ← X1Σ transition energy for ArZn and also predict the spectroscopic properties for the low-lying excited states of linear Ar2-Zn (X1Σg, 3Πg, 1Πg), Ar-Ag+ (X1Σ, 3Σ, 3Π, 3Δ, 1Σ, 1Π, 1Δ), and Ar2-Ag+ (X1Σg, 3Σg, 3Πg, 3Δg, 1Σg, 1Πg, 1Δg) complexes, using the CCSD(T) and MR-CISD + Q methods, to aid in their experimental characterizations.

  19. Polarizabilities and van der Waals C{sub 6} coefficients of fullerenes from an atomistic electrodynamics model: Anomalous scaling with number of carbon atoms

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Saidi, Wissam A., E-mail: alsaidi@pitt.edu; Norman, Patrick

    2016-07-14

    The van der Waals C{sub 6} coefficients of fullerenes are shown to exhibit an anomalous dependence on the number of carbon atoms N such that C{sub 6} ∝ N{sup 2.2} as predicted using state-of-the-art quantum mechanical calculations based on fullerenes with small sizes, and N{sup 2.75} as predicted using a classical-metallic spherical-shell approximation of the fullerenes. We use an atomistic electrodynamics model where each carbon atom is described by a polarizable object to extend the quantum mechanical calculations to larger fullerenes. The parameters of this model are optimized to describe accurately the static and complex polarizabilities of the fullerenes bymore » fitting against accurate ab initio calculations. This model shows that C{sub 6} ∝ N{sup 2.8}, which is supportive of the classical-metallic spherical-shell approximation. Additionally, we show that the anomalous dependence of the polarizability on N is attributed to the electric charge term, while the dipole–dipole term scales almost linearly with the number of carbon atoms.« less

  20. Tunable electronic structure in stained two dimensional van der Waals g-C2N/XSe2 (X = Mo, W) heterostructures

    NASA Astrophysics Data System (ADS)

    Zheng, Z. D.; Wang, X. C.; Mi, W. B.

    2017-10-01

    The electronic structure of the strained g-C2N/XSe2 (X=Mo, W) van der Waals heterostructures are investigated by first-principles calculations. The g-C2N/MoSe2 heterostructure is an indirect band gap semiconductor at a strain from 0% to 8%, where its band gap is 0.66, 0.61, 0.73, 0.60 and 0.33 eV. At K point, the spin splitting is 186, 181, 39, 13 and 9 meV, respectively. For g-C2N/WSe2 heterostructures, the band gap is 0.32, 0.37, 0.42, 0.45 and 0.36 eV, and the conduction band minimum is shifted from Г-M region to K-Г region as the strain increases from 0% to 8%. Its spin splitting monotonically decreases as a strain raises to 8%, which is 445, 424, 261, 111 and 96 meV, respectively. Moreover, at a strain less than 4%, the conduction band mainly comes from g-C2N, but it comes from XSe2 (X=Mo, W) above 6%. Our results show that the g-C2N/XSe2 heterostructures have tunable electronic structures, which makes it a potential candidate for novel electronic devices.

  1. Br...Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes.

    PubMed

    Suarez, Sebastián A; Muller, Federico; Gutiérrez Suburu, Matías E; Fonrouge, Ana; Baggio, Ricardo F; Cukiernik, Fabio D

    2016-10-01

    The crystalline structures of four homologues of the 1,2-dibromo-4,5-dialkoxybenzene series [Br 2 C 6 H 2 (OC n H 2n + 1 ) 2 for n = 2, 12, 14 and 18] have been solved by means of single-crystal crystallography. Comparison along the series, including the previously reported n = 10 and n = 16 derivatives, shows a clear metric trend (b and c essentially fixed along the series and a growing linearly with n), in spite of some subtle differences in space groups and/or packing modes. A uniform packing pattern for the aliphatic chains has been found for the n = 12 to 18 homologues, which slightly differs from that of the n = 10 derivative. The crystalline structures of all the higher homologues (n = 10-18) seem to arise from van der Waals interchain interactions and, to a lesser extent, type II Br...Br interactions. The dominant role of interchain interactions provides direct structural support for the usual interpretation of melting point trends like that found along this series. Atoms in Molecules (AIM) analysis allows a comparison of the relative magnitude of the interchain and Br...Br interactions, an analysis validated by the measured melting enthalpies.

  2. A kinetic Monte Carlo simulation method of van der Waals epitaxy for atomistic nucleation-growth processes of transition metal dichalcogenides.

    PubMed

    Nie, Yifan; Liang, Chaoping; Cha, Pil-Ryung; Colombo, Luigi; Wallace, Robert M; Cho, Kyeongjae

    2017-06-07

    Controlled growth of crystalline solids is critical for device applications, and atomistic modeling methods have been developed for bulk crystalline solids. Kinetic Monte Carlo (KMC) simulation method provides detailed atomic scale processes during a solid growth over realistic time scales, but its application to the growth modeling of van der Waals (vdW) heterostructures has not yet been developed. Specifically, the growth of single-layered transition metal dichalcogenides (TMDs) is currently facing tremendous challenges, and a detailed understanding based on KMC simulations would provide critical guidance to enable controlled growth of vdW heterostructures. In this work, a KMC simulation method is developed for the growth modeling on the vdW epitaxy of TMDs. The KMC method has introduced full material parameters for TMDs in bottom-up synthesis: metal and chalcogen adsorption/desorption/diffusion on substrate and grown TMD surface, TMD stacking sequence, chalcogen/metal ratio, flake edge diffusion and vacancy diffusion. The KMC processes result in multiple kinetic behaviors associated with various growth behaviors observed in experiments. Different phenomena observed during vdW epitaxy process are analysed in terms of complex competitions among multiple kinetic processes. The KMC method is used in the investigation and prediction of growth mechanisms, which provide qualitative suggestions to guide experimental study.

  3. The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface

    NASA Astrophysics Data System (ADS)

    Morbec, Juliana M.; Kratzer, Peter

    2017-01-01

    Using first-principles calculations based on density-functional theory (DFT), we investigated the effects of the van der Waals (vdW) interactions on the structural and electronic properties of anthracene and pentacene adsorbed on the Ag(111) surface. We found that the inclusion of vdW corrections strongly affects the binding of both anthracene/Ag(111) and pentacene/Ag(111), yielding adsorption heights and energies more consistent with the experimental results than standard DFT calculations with generalized gradient approximation (GGA). For anthracene/Ag(111) the effect of the vdW interactions is even more dramatic: we found that "pure" DFT-GGA calculations (without including vdW corrections) result in preference for a tilted configuration, in contrast to the experimental observations of flat-lying adsorption; including vdW corrections, on the other hand, alters the binding geometry of anthracene/Ag(111), favoring the flat configuration. The electronic structure obtained using a self-consistent vdW scheme was found to be nearly indistinguishable from the conventional DFT electronic structure once the correct vdW geometry is employed for these physisorbed systems. Moreover, we show that a vdW correction scheme based on a hybrid functional DFT calculation (HSE) results in an improved description of the highest occupied molecular level of the adsorbed molecules.

  4. High density of (pseudo) periodic twin-grain boundaries in molecular beam epitaxy-grown van der Waals heterostructure: MoTe{sub 2}/MoS{sub 2}

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Diaz, Horacio Coy; Ma, Yujing; Chaghi, Redhouane

    2016-05-09

    Growth of transition metal dichalcogenide heterostructures by molecular beam epitaxy (MBE) promises synthesis of artificial van der Waals materials with controllable layer compositions and separations. Here, we show that MBE growth of 2H-MoTe{sub 2} monolayers on MoS{sub 2} substrates results in a high density of mirror-twins within the films. The grain boundaries are tellurium deficient, suggesting that Te-deficiency during growth causes their formation. Scanning tunneling microscopy and spectroscopy reveal that the grain boundaries arrange in a pseudo periodic “wagon wheel” pattern with only ∼2.6 nm repetition length. Defect states from these domain boundaries fill the band gap and thus give themore » monolayer an almost metallic property. The band gap states pin the Fermi-level in MoTe{sub 2} and thus determine the band-alignment in the MoTe{sub 2}/MoS{sub 2} interface.« less

  5. Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ambrosio, Francesco, E-mail: Francesco.Ambrosio@epfl.ch; Miceli, Giacomo; Pasquarello, Alfredo

    2015-12-28

    We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subjectmore » to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H{sup +}/H{sub 2} level defining the standard hydrogen electrode, the OH{sup −}/OH{sup ∗} level corresponding to the oxidation of the hydroxyl ion, and the H{sub 2}O/OH{sup ∗} level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap

  6. Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals.

    PubMed

    Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo

    2015-12-28

    We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H(+)/H2 level defining the standard hydrogen electrode, the OH(-)/OH(∗) level corresponding to the oxidation of the hydroxyl ion, and the H2O/OH(∗) level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band-edge positions, and redox levels in

  7. Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

    NASA Astrophysics Data System (ADS)

    Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo

    2015-12-01

    We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H+/H2 level defining the standard hydrogen electrode, the OH-/OH∗ level corresponding to the oxidation of the hydroxyl ion, and the H2O/OH∗ level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band-edge positions, and redox levels in overall

  8. Van der Waals Epitaxial Growth of Atomic Layered HfS2 Crystals for Ultrasensitive Near-Infrared Phototransistors.

    PubMed

    Fu, Lei; Wang, Feng; Wu, Bin; Wu, Nian; Huang, Wei; Wang, Hanlin; Jin, Chuanhong; Zhuang, Lin; He, Jun; Fu, Lei; Liu, Yunqi

    2017-08-01

    As a member of the group IVB transition metal dichalcogenides (TMDs) family, hafnium disulfide (HfS 2 ) is recently predicted to exhibit higher carrier mobility and higher tunneling current density than group VIB (Mo and W) TMDs. However, the synthesis of high-quality HfS 2 crystals, sparsely reported, has greatly hindered the development of this new field. Here, a facile strategy for controlled synthesis of high-quality atomic layered HfS 2 crystals by van der Waals epitaxy is reported. Density functional theory calculations are applied to elucidate the systematic epitaxial growth process of the S-edge and Hf-edge. Impressively, the HfS 2 back-gate field-effect transistors display a competitive mobility of 7.6 cm 2 V -1 s -1 and an ultrahigh on/off ratio exceeding 10 8 . Meanwhile, ultrasensitive near-infrared phototransistors based on the HfS 2 crystals (indirect bandgap ≈1.45 eV) exhibit an ultrahigh responsivity exceeding 3.08 × 10 5 A W -1 , which is 10 9 -fold higher than 9 × 10 -5 A W -1 obtained from the multilayer MoS 2 in near-infrared photodetection. Moreover, an ultrahigh photogain exceeding 4.72 × 10 5 and an ultrahigh detectivity exceeding 4.01 × 10 12 Jones, superior to the vast majority of the reported 2D-materials-based phototransistors, imply a great promise in TMD-based 2D electronic and optoelectronic applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Mechanistic Origin of the Ultrastrong Adhesion between Graphene and a-SiO2: Beyond van der Waals.

    PubMed

    Kumar, Sandeep; Parks, David; Kamrin, Ken

    2016-07-26

    The origin of the ultrastrong adhesion between graphene and a-SiO2 has remained a mystery. This adhesion is believed to be predominantly van der Waals (vdW) in nature. By rigorously analyzing recently reported blistering and nanoindentation experiments, we show that the ultrastrong adhesion between graphene and a-SiO2 cannot be attributed to vdW forces alone. Our analyses show that the fracture toughness of the graphene/a-SiO2 interface, when the interfacial adhesion is modeled with vdW forces alone, is anomalously weak compared to the measured values. The anomaly is related to an ultrasmall fracture process zone (FPZ): owing to the lack of a third dimension in graphene, the FPZ for the graphene/a-SiO2 interface is extremely small, and the combination of predominantly tensile vdW forces, distributed over such a small area, is bound to result in a correspondingly small interfacial fracture toughness. Through multiscale modeling, combining the results of finite element analysis and molecular dynamics simulations, we show that the adhesion between graphene and a-SiO2 involves two different kinds of interactions: one, a weak, long-range interaction arising from vdW adhesion and, second, discrete, short-range interactions originating from graphene clinging to the undercoordinated Si (≡Si·) and the nonbridging O (≡Si-O·) defects on a-SiO2. A strong resistance to relative opening and sliding provided by the latter mechanism is identified as the operative mechanism responsible for the ultrastrong adhesion between graphene and a-SiO2.

  10. On the crystallization of polymer composites with inorganic fullerene-like particles.

    PubMed

    Enyashin, Andrey N; Glazyrina, Polina Yu

    2012-05-21

    The effect of a sulfide fullerene-like particle embedded into a polymer has been studied by molecular dynamics simulations on the nanosecond time scale using a mesoscopic Van der Waals force field evaluated for the case of a spherical particle. Even in this approach, neglecting the atomistic features of the surface, the inorganic particle acts as a nucleation agent facilitating the crystallization of the polymeric sample. A consideration of the Van der Waals force field of multi-walled sulfide nanoparticles suggests that in the absence of chemical interactions the size of the nanoparticle is dominating for the adhesion strength, while the number of sulfide layers composing the cage does not play a role.

  11. Deposition kinetics of colloidal particles at high ionic strengths

    NASA Astrophysics Data System (ADS)

    Cejas, Cesare; Monti, Fabrice; Truchet, Marine; Burnouf, Jean-Pierre; Tabeling, Patrick

    Using microfluidic experiments, we describe the deposition of a fluid suspension of weakly brownian particles transported in a straight channel at small Reynolds numbers under conditions of high ionic strengths. Our studies fall in a regime where electrostatic interactions are neglected and particle-wall van der Waals interactions govern the deposition mechanism on channel walls. We calculate the deposition kinetics analytically for a wide range of physical parameters. We find that the theory agrees with numerical Langevin simulations, which both confirm the experimental results. From this analysis, we demonstrate a universal dimensionless deposition function described by contributions from advection-diffusion transport and adhesion interactions (Hamaker constant). Results show that we accurately confirm the theoretical expression for the deposition kinetics. From a surface science perspective, working in the van der Waals regime enables to measure the Hamaker constant, a task that would take much longer to perform with the standard AFM. Funding from Sanofi Recherche and ESPCI.

  12. Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Garza, Alejandro J.; Bulik, Ireneusz W.; Alencar, Ana G. Sousa; Sun, Jianwei; Perdew, John P.; Scuseria, Gustavo E.

    2016-04-01

    Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not break down when static correlation is present, but neglect substantial amounts of dynamic correlation. In fact, CCD0 and BD0 do not account for any contributions from multielectron excitations involving only same-spin electrons at all. We exploit this feature to add - without introducing double counting, self-interaction, or increase in cost - the missing correlation to these methods via meta-GGA (generalised gradient approximation) density functionals (Tao-Perdew-Staroverov-Scuseria and strongly constrained and appropriately normed). Furthermore, we improve upon these CCD0+DFT blends by invoking range separation: the short- and long-range correlations absent in CCD0/BD0 are evaluated with density functional theory and the direct random phase approximation, respectively. This corrects the description of long-range van der Waals forces. Comprehensive benchmarking shows that the combinations presented here are very accurate for weakly correlated systems, while also providing a reasonable description of strongly correlated problems without resorting to symmetry breaking.

  13. Correlational Effects of the Molecular-Tilt Configuration and the Intermolecular van der Waals Interaction on the Charge Transport in the Molecular Junction.

    PubMed

    Shin, Jaeho; Gu, Kyungyeol; Yang, Seunghoon; Lee, Chul-Ho; Lee, Takhee; Jang, Yun Hee; Wang, Gunuk

    2018-06-25

    Molecular conformation, intermolecular interaction, and electrode-molecule contacts greatly affect charge transport in molecular junctions and interfacial properties of organic devices by controlling the molecular orbital alignment. Here, we statistically investigated the charge transport in molecular junctions containing self-assembled oligophenylene molecules sandwiched between an Au probe tip and graphene according to various tip-loading forces ( F L ) that can control the molecular-tilt configuration and the van der Waals (vdW) interactions. In particular, the molecular junctions exhibited two distinct transport regimes according to the F L dependence (i.e., F L -dependent and F L -independent tunneling regimes). In addition, the charge-injection tunneling barriers at the junction interfaces are differently changed when the F L ≤ 20 nN. These features are associated to the correlation effects between the asymmetry-coupling factor (η), the molecular-tilt angle (θ), and the repulsive intermolecular vdW force ( F vdW ) on the molecular-tunneling barriers. A more-comprehensive understanding of these charge transport properties was thoroughly developed based on the density functional theory calculations in consideration of the molecular-tilt configuration and the repulsive vdW force between molecules.

  14. Inventory of Materials to be Used in Explosive Effects Mitigating Structures (Inventarisatie van materialen te gebruiken in constructies ter afscherming van explosie-effecten)

    DTIC Science & Technology

    2008-11-01

    F +31 15 284 39 91 info-DenV@tno.nl TNO-rapportnummer TNO-DV 2008 A357 Opdrachtnummer Datum november 2008 Auteur (s) ir. O.C. van der Jagt...een keramisch materiaal (ZrSiO.*). TNO-rapport | TNO-DV 2008 A357 32/44 K, 04 035 0.3 0 25 02 0 15 01 005 0 O a 0 X A • • Theory ...47] Molinari. A., et al., Modeling plastic shocks in periodic laminates with gradient plasticity theories . Journal of the Mechanics and Physics of

  15. van der Waals epitaxial two-dimensional CdSxSe(1-x) semiconductor alloys with tunable-composition and application to flexible optoelectronics.

    PubMed

    Xia, Jing; Zhao, Yun-Xuan; Wang, Lei; Li, Xuan-Ze; Gu, Yi-Yi; Cheng, Hua-Qiu; Meng, Xiang-Min

    2017-09-21

    Despite the substantial progress in the development of two-dimensional (2D) materials from conventional layered crystals, it still remains particularly challenging to produce high-quality 2D non-layered semiconductor alloys which may bring in some unique properties and new functions. In this work, the synthesis of well-oriented 2D non-layered CdS x Se (1-x) semiconductor alloy flakes with tunable compositions and optical properties is established. Structural analysis reveals that the 2D non-layered alloys follow an incommensurate van der Waals epitaxial growth pattern. Photoluminescence measurements show that the 2D alloys have composition-dependent direct bandgaps with the emission peak varying from 1.8 eV to 2.3 eV, coinciding well with the density functional theory calculations. Furthermore, photodetectors based on the CdS x Se (1-x) flakes exhibit a high photoresponsivity of 703 A W -1 with an external quantum efficiency of 1.94 × 10 3 and a response time of 39 ms. Flexible devices fabricated on a thin mica substrate display good mechanical stability upon repeated bending. This work suggests a facile and general method to produce high-quality 2D non-layered semiconductor alloys for next-generation optoelectronic devices.

  16. Physisorption of three amine terminated molecules (TMBDA, BDA, TFBDA) on the Au(111) Surface: The Role of van der Waals Interaction

    NASA Astrophysics Data System (ADS)

    Aminpour, Maral; Le, Duy; Rahman, Talat S.

    2012-02-01

    Recently, the electronic properties and alignment of tetramethyl-1,4-benzenediamine (TMBDA), 1,4-benzenediamine (BDA) and tetrafluro-1,4-benzenediamine (TFBDA) molecules were studied experimentally. Discrepancies were found for both the binding energy and the molecule tilt angle with respect to the surface, when results were compared with density functional theory calculations [1]. We have included the effect of vdW interactions both between the molecules and the Au(111) surface and find binding energies which are in very good agreement with experiments. We also find that at low coverages each of these molecules would adsorb almost parallel to the surface. N-Au bond lengths and charge redistribution on adsorption of the molecules are also analyzed. Our calculations are based on DFT using vdW-DF exchange correlation functionals. For BDA (since we are aware of experimental data), we show that for higher coverage, inclusion of intermolecular van der Waals interaction leads to tilting of the molecules with respect to the surface and formation of line structures. Our results demonstrate the central role played by intermolecular interaction in pattern formation on this surface.[4pt] [1] M. Dell'Angela et al, Nano Lett. 2010, 10, 2470; M. Kamenetska et al, J. Phys. Chem. C, 2011, 115, 12625

  17. Magnetic engineering in InSe/black-phosphorus heterostructure by transition-metal-atom Sc-Zn doping in the van der Waals gap

    NASA Astrophysics Data System (ADS)

    Ding, Yi-min; Shi, Jun-jie; Zhang, Min; Zhu, Yao-hui; Wu, Meng; Wang, Hui; Cen, Yu-lang; Guo, Wen-hui; Pan, Shu-hang

    2018-07-01

    Within the framework of the spin-polarized density-functional theory, we have studied the electronic and magnetic properties of InSe/black-phosphorus (BP) heterostructure doped with 3d transition-metal (TM) atoms from Sc to Zn. The calculated binding energies show that TM-atom doping in the van der Waals (vdW) gap of InSe/BP heterostructure is energetically favorable. Our results indicate that magnetic moments are induced in the Sc-, Ti-, V-, Cr-, Mn- and Co-doped InSe/BP heterostructures due to the existence of non-bonding 3d electrons. The Ni-, Cu- and Zn-doped InSe/BP heterostructures still show nonmagnetic semiconductor characteristics. Furthermore, in the Fe-doped InSe/BP heterostructure, the half-metal property is found and a high spin polarization of 100% at the Fermi level is achieved. The Cr-doped InSe/BP has the largest magnetic moment of 4.9 μB. The Sc-, Ti-, V-, Cr- and Mn-doped InSe/BP heterostructures exhibit antiferromagnetic ground state. Moreover, the Fe- and Co-doped systems display a weak ferromagnetic and paramagnetic coupling, respectively. Our studies demonstrate that the TM doping in the vdW gap of InSe/BP heterostructure is an effective way to modify its electronic and magnetic properties.

  18. van der Waals model for the surface tension of liquid 4He near the λ point

    NASA Astrophysics Data System (ADS)

    Tavan, Paul; Widom, B.

    1983-01-01

    We develop a phenomenological model of the 4He liquid-vapor interface. With it we calculate the surface tension of liquid helium near the λ point and compare with the experimental measurements by Magerlein and Sanders. The model is a form of the van der Waals surface-tension theory, extended to apply to a phase equilibrium in which the simultaneous variation of two order parameters-here the superfluid order parameter and the total density-is essential. The properties of the model are derived analytically above the λ point and numerically below it. Just below the λ point the superfluid order parameter is found to approach its bulk-superfluid-phase value very slowly with distance on the liquid side of the interface (the characteristic distance being the superfluid coherence length), and to vanish rapidly with distance on the vapor side, while the total density approaches its bulk-phase values rapidly and nearly symmetrically on the two sides. Below the λ point the surface tension has a |ɛ|32 singularity (ɛ~T-Tλ) arising from the temperature dependence of the spatially varying superfluid order parameter. This is the mean-field form of the more general |ɛ|μ singularity predicted by Sobyanin and by Hohenberg, in which μ (which is in reality close to 1.35 at the λ point of helium) is the exponent with which the interfacial tension between two critical phases vanishes. Above the λ point the surface tension in this model is analytic in ɛ. A singular term |ɛ|μ may in reality be present in the surface tension above as well as below the λ point, although there should still be a pronounced asymmetry. The variation with temperature of the model surface tension is overall much like that in experiment.

  19. Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yedukondalu, N.; Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in

    2014-06-14

    Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases, namely, orthorhombic (Cmcm) and trigonal (R3{sup ¯}) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs using planewave pseudopotential approaches based on Density Functional Theory (DFT). van der Waals interactions play a significant role in predicting the phase stability and they can be effectively captured by semi-empirical dispersion correction methods in contrast to standard DFT functionals. Based on our total energy calculations using DFT-D2 method, the Cmcm structure is found to bemore » the preferred thermodynamic equilibrium phase under studied pressure and temperature range. Hitherto Cmcm and R3{sup ¯} phases denoted as α- and β-forms of AgCNO, respectively. Also a pressure induced polymorphic phase transition is seen using DFT functionals and the same was not observed with DFT-D2 method. The equation of state and compressibility of both polymorphic phases were investigated. Electronic structure and optical properties were calculated using full potential linearized augmented plane wave method within the Tran-Blaha modified Becke-Johnson potential. The calculated electronic structure shows that α, β phases are indirect bandgap insulators with a bandgap values of 3.51 and 4.43 eV, respectively. The nature of chemical bonding is analyzed through the charge density plots and partial density of states. Optical anisotropy, electric-dipole transitions, and photo sensitivity to light of the polymorphs are analyzed from the calculated optical spectra. Overall, the present study provides an early indication to experimentalists to avoid the formation of unstable β-form of AgCNO.« less

  20. van der Waals forces and confinement in carbon nanopores: Interaction between CH 4, COOH, NH 3, OH, SH and single-walled carbon nanotubes

    DOE PAGES

    Weck, Philippe F.; Kim, Eunja; Wang, Yifeng

    2016-04-13

    Interactions between CH 4, COOH, NH 3, OH, SH and armchair (n,n)(n=4,7,14) and zigzag (n,0)(n=7,12,25) single-walled carbon nanotubes (SWCNTs) have been systematically investigated within the framework of dispersion-corrected density functional theory (DFT-D2). Endohedral and exohedral molecular adsorption on SWCNT walls is energetically unfavorable or weak, despite the use of C 6/r 6 pairwise London-dispersion corrections. The effects of pore size and chirality on the molecule/SWCNTs interaction were also assessed. Furthermore, chemisorption of COOH, NH 3, OH and SH at SWCNT edge sites was examined using a H-capped (7,0) SWCNT fragment and its impact on electrophilic, nucleophilic and radical attacks wasmore » predicted by means of Fukui functions.« less