High-pressure studies on electronic and mechanical properties of FeBO3 (B = Ti, Mn, Cr) ceramics - a first-principles study

NASA Astrophysics Data System (ADS)

Kishore, N.; Nagarajan, V.; Chandiramouli, R.

2018-04-01

Using the density functional theory (DFT) method, the electronic and mechanical properties of perovskites FeBO3 (B = Ti, Mn, Cr) nanostructures were studied in the pressure range of 0-100 GPa. The band structure studies show the change in the band structure upon substitution of different B cation in FeBO3 perovskite structure. The density of states spectrum gives the perception of change in the electronic properties of FeBO3 with the substitution of B cation. The bulk, shear and Young's moduli were calculated and an increase in the moduli is noticed. Moreover, the hardness increases under high pressure. The high-pressure studies of FeBO3 perovskite nanostructures are explored at atomistic level. The findings show that ductility and hardness of FeBO3 get increased upon an increase in the applied pressure. The substitution of Ti, Mn and Cr on FeBO3 shows a significant change in the electronic and mechanical properties.

Electron beam irradiation effects on ethylene-tetrafluoroethylene copolymer films

NASA Astrophysics Data System (ADS)

Nasef, Mohamed Mahmoud; Saidi, Hamdani; Dahlan, Khairul Zaman M.

2003-12-01

The effects of electron beam irradiation on ethylene-tetrafluoroethylene copolymer (ETFE) films were studied. Samples were irradiated in air at room temperature by a universal electron beam accelerator for doses ranging from 100 to 1200 kGy. Irradiated samples were investigated with respect to their chemical structure, thermal characteristics, crystallinity and mechanical properties using FTIR, differential scanning calorimeter (DSC) and universal mechanical tester. The interaction of electron irradiation with ETFE films was found to induce dose-dependent changes in all the investigated properties. A mechanism for electron-induced reactions is proposed to explain the structure-property behaviour of irradiated ETFE films.

Electronic properties of two inequivalent surfaces in MoTe2 studied by quasi-particle interference

NASA Astrophysics Data System (ADS)

Iaia, Davide; Shichao, Yan; Madhavan, Vidya

MoTe2 has received renewed interest due to its topological properties. At a temperature below 250 K, MoTe2 is a type II Weyl semimetal hosting three-dimensional (3D) linearly dispersing states with well defined chirality. Nodes in this 3D dispersion are called Weyl points. Weyl points of opposite chirality are expected to be connected by topologically protected Fermi arcs. In this talk we discuss low temperature scanning tunneling microscopy studies of the electronic structure of MoTe2. The electronic properties are studied using quasi-particle interference technique which allows us to resolve Fermi arcs features and to clearly distinguish between two inequivalent MoTe2 surfaces. Our results provide important contributions to further our understanding of the electronic properties of this new and exotic class of materials. National Science Foundation (NSF).

Fine tuning of graphene properties by modification with aryl halogens

NASA Astrophysics Data System (ADS)

Bouša, D.; Pumera, M.; Sedmidubský, D.; Šturala, J.; Luxa, J.; Mazánek, V.; Sofer, Z.

2016-01-01

Graphene and its derivatives belong to one of the most intensively studied materials. The radical reaction using halogen derivatives of arene-diazonium salts can be used for effective control of graphene's electronic properties. In our work we investigated the influence of halogen atoms (fluorine, chlorine, bromine and iodine) as well as their position on the benzene ring towards the electronic and electrochemical properties of modified graphenes. The electronegativity as well as the position of the halogen atoms on the benzene ring has crucial influence on graphene's properties due to the inductive and mesomeric effects. The results of resistivity measurement are in good agreement with the theoretical calculations of electron density within chemically modified graphene sheets. Such simple chemical modifications of graphene can be used for controllable and scalable synthesis of graphene with tunable transport properties.Graphene and its derivatives belong to one of the most intensively studied materials. The radical reaction using halogen derivatives of arene-diazonium salts can be used for effective control of graphene's electronic properties. In our work we investigated the influence of halogen atoms (fluorine, chlorine, bromine and iodine) as well as their position on the benzene ring towards the electronic and electrochemical properties of modified graphenes. The electronegativity as well as the position of the halogen atoms on the benzene ring has crucial influence on graphene's properties due to the inductive and mesomeric effects. The results of resistivity measurement are in good agreement with the theoretical calculations of electron density within chemically modified graphene sheets. Such simple chemical modifications of graphene can be used for controllable and scalable synthesis of graphene with tunable transport properties. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06295k

Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials

NASA Astrophysics Data System (ADS)

Takano, Yu; Kobayashi, Nobuhiko; Morikawa, Yoshitada

2018-06-01

Through computer simulations using atomistic models, it is becoming possible to calculate the atomic structures of localized defects or dopants in semiconductors, chemically active sites in heterogeneous catalysts, nanoscale structures, and active sites in biological systems precisely. Furthermore, it is also possible to clarify physical and chemical properties possessed by these nanoscale structures such as electronic states, electronic and atomic transport properties, optical properties, and chemical reactivity. It is sometimes quite difficult to clarify these nanoscale structure-function relations experimentally and, therefore, accurate computational studies are indispensable in materials science. In this paper, we review recent studies on the relation between local structures and functions for inorganic, organic, and biological systems by using atomistic computer simulations.

Electronic and optical properties of GaN under pressure: DFT calculations

NASA Astrophysics Data System (ADS)

Javaheri, Sahar; Boochani, Arash; Babaeipour, Manuchehr; Naderi, Sirvan

2017-12-01

Optical and electronic properties of ZB, RS and WZ structures of gallium nitride (GaN) are studied in equilibrium and under pressure using the first-principles calculation in the density functional theory (DFT) framework to obtain quantities like dielectric function, loss function, reflectance and absorption spectra, refractive index and their relation parameters. The electronic properties are studied using EV-GGA and GGA approximations and the results calculated by EV-GGA approximation were found to be much closer to the experimental results. The interband electron transitions are studied using the band structure and electron transition peaks in the imaginary part of the dielectric function; these transitions occur in three structures from N-2p orbital to Ga-4s and Ga-4p orbitals in the conduction band. Different optical properties of WZ structure were calculated in two polarization directions of (100) and (001) and the results were close to each other. Plasmon energy corresponding to the main peak of the energy-loss function in RS with the value of 26 eV was the highest one, which increased under pressure. In general, RS shows more different properties than WZ and ZB.

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

PubMed

Yang, Yang; Culpitt, Tanner; Hammes-Schiffer, Sharon

2018-04-05

The quantum mechanical treatment of both electrons and protons in the calculation of excited state properties is critical for describing nonadiabatic processes such as photoinduced proton-coupled electron transfer. Multicomponent density functional theory enables the consistent quantum mechanical treatment of more than one type of particle and has been implemented previously for studying ground state molecular properties within the nuclear-electronic orbital (NEO) framework, where all electrons and specified protons are treated quantum mechanically. To enable the study of excited state molecular properties, herein the linear response multicomponent time-dependent density functional theory (TDDFT) is derived and implemented within the NEO framework. Initial applications to FHF - and HCN illustrate that NEO-TDDFT provides accurate proton and electron excitation energies within a single calculation. As its computational cost is similar to that of conventional electronic TDDFT, the NEO-TDDFT approach is promising for diverse applications, particularly nonadiabatic proton transfer reactions, which may exhibit mixed electron-proton vibronic excitations.

Pressure-induced structural and electronic transitions, metallization, and enhanced visible-light responsiveness in layered rhenium disulphide

NASA Astrophysics Data System (ADS)

Wang, Pei; Wang, Yonggang; Qu, Jingyu; Zhu, Qiang; Yang, Wenge; Zhu, Jinlong; Wang, Liping; Zhang, Weiwei; He, Duanwei; Zhao, Yusheng

2018-06-01

Triclinic rhenium disulphide (Re S2 ) is a promising candidate for postsilicon electronics because of its unique optic-electronic properties. The electrical and optical properties of Re S2 under high pressure, however, remain unclear. Here we present a joint experimental and theoretical study on the structure, electronic, and vibrational properties, and visible-light responses of Re S2 up to 50 GPa. There is a direct-to-indirect band-gap transition in 1 T -Re S2 under low-pressure regime up to 5 GPa. Upon further compression, 1 T -Re S2 undergoes a structural transition to distorted-1 T' phase at 7.7 GPa, followed by the isostructural metallization at 38.5 GPa. Both in situ Raman spectrum and electronic structure analysis reveal that interlayer sulfur-sulfur interaction is greatly enhanced during compression, leading to the remarkable modifications on the electronic properties observed in our subsequent experimental measurements, such as band-gap closure and enhanced photoresponsiveness. This study demonstrates the critical role of pressure in tuning materials properties and the potential usage of layered Re S2 for pressure-responsive optoelectronic applications.

Inter-layer coupling induced valence band edge shift in mono- to few-layer MoS 2

DOE PAGES

Trainer, Daniel J.; Putilov, Aleksei V.; Di Giorgio, Cinzia; ...

2017-01-13

In this study, recent progress in the synthesis of monolayer MoS 2, a two-dimensional direct band-gap semiconductor, is paving new pathways toward atomically thin electronics. Despite the large amount of literature, fundamental gaps remain in understanding electronic properties at the nanoscale. Here,we report a study of highly crystalline islands of MoS 2 grown via a refined chemical vapor deposition synthesis technique. Using high resolution scanning tunneling microscopy and spectroscopy (STM/STS), photoemission electron microscopy/spectroscopy (PEEM) and μ-ARPES we investigate the electronic properties of MoS 2 as a function of the number of layers at the nanoscale and show in-depth how themore » band gap is affected by a shift of the valence band edge as a function of the layer number. Green’s function based electronic structure calculations were carried out in order to shed light on the mechanism underlying the observed bandgap reduction with increasing thickness, and the role of the interfacial Sulphur atoms is clarified. Our study, which gives new insight into the variation of electronic properties of MoS 2 films with thickness bears directly on junction properties of MoS2, and thus impacts electronics application of MoS 2.« less

First principles calculation of the structural, electronic, and magnetic properties of Au-Pd atomic chains

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

Dave, Mudra R., E-mail: mdave-phy@yahoo.co.in; Sharma, A. C.

2015-06-24

The structural, electronic and magnetic properties of free standing Au-Pd bimetallic atomic chain is studied using ab-initio method. It is found that electronic and magnetic properties of chains depend on position of atoms and number of atoms. Spin polarization factor for different atomic configuration of atomic chain is calculated predicting a half metallic behavior. It suggests a total spin polarised transport in these chains.

Electronic properties of a molecular system with Platinum

NASA Astrophysics Data System (ADS)

Ojeda, J. H.; Medina, F. G.; Becerra-Alonso, David

2017-10-01

The electronic properties are studied using a finite homogeneous molecule called Trans-platinum-linked oligo(tetraethenylethenes). This system is composed of individual molecules such as benzene rings, platinum, Phosphore and Sulfur. The mechanism for the study of the electron transport through this system is based on placing the molecule between metal contacts to control the current through the molecular system. We study this molecule based on the tight-binding approach for the calculation of the transport properties using the Landauer-Büttiker formalism and the Fischer-Lee relationship, based on a semi-analytic Green's function method within a real-space renormalization approach. Our results show a significant agreement with experimental measurements.

A low cost, modular, and physiologically inspired electronic neuron

NASA Astrophysics Data System (ADS)

Sitt, J. D.; Campetella, F.; Aliaga, J.

2010-12-01

We describe a low cost design of an electronic neuron, which is designed to represent the dynamical properties of the membrane potential of biological neurons by modeling the states of the membrane channels. This electronic neuron can be used to study the nonlinear properties of the membrane voltage dynamics and to develop and analyze small neuronal circuits using electronic neurons as building blocks.

Theoretical calculations of structural, electronic, and elastic properties of CdSe1-x Te x : A first principles study

NASA Astrophysics Data System (ADS)

M, Shakil; Muhammad, Zafar; Shabbir, Ahmed; Muhammad Raza-ur-rehman, Hashmi; M, A. Choudhary; T, Iqbal

2016-07-01

The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of CdSe1-x Te x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA+U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure CdSe and CdTe binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.

Correlation of CVD Diamond Electron Emission with Film Properties

NASA Astrophysics Data System (ADS)

Bozeman, S. P.; Baumann, P. K.; Ward, B. L.; Nemanich, R. J.; Dreifus, D. L.

1996-03-01

Electron field emission from metals is affected by surface morphology and the properties of any dielectric coating. Recent results have demonstrated low field electron emission from p-type diamond, and photoemission measurements have identified surface treatments that result in a negative electron affinity (NEA). In this study, the field emission from diamond is correlated with surface treatment, surface roughness, and film properties (doping and defects). Electron emission measurements are reported on diamond films synthesized by plasma CVD. Ultraviolet photoemission spectroscopy indicates that the CVD films exhibit a NEA after exposure to hydrogen plasma. Field emission current-voltage measurements indicate "threshold voltages" ranging from approximately 20 to 100 V/micron.

Thermoelectric Properties of Complex Oxide Heterostructures

NASA Astrophysics Data System (ADS)

Cain, Tyler Andrew

Thermoelectrics are a promising energy conversion technology for power generation and cooling systems. The thermal and electrical properties of the materials at the heart of thermoelectric devices dictate conversion efficiency and technological viability. Studying the fundamental properties of potentially new thermoelectric materials is of great importance for improving device performance and understanding the electronic structure of materials systems. In this dissertation, investigations on the thermoelectric properties of a prototypical complex oxide, SrTiO3, are discussed. Hybrid molecular beam epitaxy (MBE) is used to synthesize La-doped SrTiO3 thin films, which exhibit high electron mobilities and large Seebeck coefficients resulting in large thermoelectric power factors at low temperatures. Large interfacial electron densities have been observed in SrTiO3/RTiO 3 (R=Gd,Sm) heterostructures. The thermoelectric properties of such heterostructures are investigated, including the use of a modulation doping approach to control interfacial electron densities. Low-temperature Seebeck coefficients of extreme electron-density SrTiO3 quantum wells are shown to provide insight into their electronic structure.

Fluorinated arene, imide and unsaturated pyrrolidinone based donor acceptor conjugated polymers: Synthesis, structure-property and device studies

NASA Astrophysics Data System (ADS)

Liyanage, Arawwawala Don Thilanga

After the discovery of doped polyacetylene, organic semiconductor materials are widely studied as high impending active components in consumer electronics. They have received substantial consideration due to their potential for structural tailoring, low cost, large area and mechanically flexible alternatives to common inorganic semiconductors. To acquire maximum use of these materials, it is essential to get a strong idea about their chemical and physical nature. Material chemist has an enormous role to play in this novel area, including development of efficient synthetic methodologies and control the molecular self-assembly and (opto)-electronic properties. The body of this thesis mainly focuses on the substituent effects: how different substituents affect the (opto)-electronic properties of the donor-acceptor (D-A) conjugated polymers. The main priority goes to understand, how different alkyl substituent effect to the polymer solubility, crystallinity, thermal properties (e.g.: glass transition temperature) and morphological order. Three classes of D-A systems were extensively studied in this work. The second chapter mainly focuses on the synthesis and structure-property study of fluorinated arene (TFB) base polymers. Here we used commercially available 1,4-dibromo-2,3,5,6-tetrafluorobenzene (TFB) as the acceptor material and prepare several polymers using 3,3'-dialkyl(3,3'-R2T2) or 3,3'-dialkoxy bithiophene (3,3'-RO2T2) units as electron donors. A detail study was done using 3,3'-bithiophene donor units incorporating branched alkoxy-functionalities by systematic variation of branching position and chain length. The study allowed disentangling the branching effects on (i) aggregation tendency, intermolecular arrangement, (iii) solid state optical energy gaps, and (iv) electronic properties in an overall consistent picture, which might guide future polymer synthesis towards optimized materials for opto-electronic applications. The third chapter mainly focused on the structure-property study of imide functionalized D-A polymers. Here we used thiophene-imide (TPD) as the acceptor moiety and prepare several D-A polymers by varying the donor units. When selecting the donor units, more priority goes to the fused ring systems. One main reason to use imide functionality is due to the, open position of the imide nitrogen, which provides an attaching position to alkyl substituent. Through this we can easily manipulate solubility and solid state packing arrangement. Also these imide acceptors have low-lying LUMOs due to their electron deficient nature and this will allow tuning the optical energy gap by careful choice of donor materials with different electron donating ability. The fourth chapter mainly contribute to the synthesis and structure property study of a completely novel electron acceptor moiety consist of a unsaturated pyrrolidinone unit known as Pechmann dye (PD) core. Pechmann dyes are closely related to the Indigo family. This can refer as 3-butenolide dimer connected via an alkene bridge, containing a benzene ring at the 5 and 5' positions of the lactone rings. We have prepared several D-A polymers using this PD system with benzodithiophene (BDT) as the donor unit. Different to common D-A polymers the HOMO and LUMO of the PD acceptor moiety are energetically located within the gap of the BDT, so that the electronic and optical properties (HOMO-LUMO transition) are dictated by the PD properties. The promising electronic properties, band gaps, high absorption coefficients and broad absorption suggest this new D-A polymers as an interesting donor material for organic solar cell (OSC) applications. KEY WORDS: Organic semiconductor materials, Self assembly, (opto)-electronic properties, Donor-Acceptor conjugated polymers, Fluorinated arene, 3,3'-bithiophene donors, Thiophene-imide (TPD), Pechmann dye, benzodithiophene, organic solar cell.

Electronic and optical properties of Si and Ge nanocrystals: An ab initio study

NASA Astrophysics Data System (ADS)

Pulci, Olivia; Degoli, Elena; Iori, Federico; Marsili, Margherita; Palummo, Maurizia; Del Sole, Rodolfo; Ossicini, Stefano

2010-01-01

First-principles calculations within density functional theory and many-body perturbation theory have been carried out in order to investigate the structural, electronic and optical properties of undoped and doped silicon nanostructures. We consider Si nanoclusters co-doped with B and P. We find that the electronic band gap is reduced with respect to that of the undoped crystals, suggesting the possibility of impurity based engineering of electronic and optical properties of Si nanocrystals. Finally, motivated by recent suggestions concerning the chance of exploiting Ge dots for photovoltaic nanodevices, we present calculations of the electronic and optical properties of a Ge 35H 36 nanocrystal, and compare the results with those for the corresponding Si 35H 36 nanocrystals and the co-doped Si 33BPH 36.

On the impact of indium distribution on the electronic properties in InGaN nanodisks

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

Benaissa, M., E-mail: benaissa.um5@gmail.com, E-mail: benaissa@fsr.ac.ma; Sigle, W.; Aken, P. A. van

2015-03-09

We analyze an epitaxially grown heterostructure composed of InGaN nanodisks inserted in GaN nanowires in order to relate indium concentration to the electronic properties. This study was achieved with spatially resolved low-loss electron energy-loss spectroscopy using monochromated electrons to probe optical excitations—plasmons—at nanometer scale. Our findings show that each nanowire has its own indium fluctuation and therefore its own average composition. Due to this indium distribution, a scatter is obtained in plasmon energies, and therefore in the optical dielectric function, of the nanowire ensemble. We suppose that these inhomogeneous electronic properties significantly alter band-to-band transitions and consequently induce emission broadening.more » In addition, the observation of tailing indium composition into the GaN barrier suggests a graded well-barrier interface leading to further inhomogeneous broadening of the electro-optical properties. An improvement in the indium incorporation during growth is therefore needed to narrow the emission linewidth of the presently studied heterostructures.« less

A theoretical study for electronic and transport properties of covalent functionalized MoS2 monolayer

NASA Astrophysics Data System (ADS)

Gao, Lijuan; Yang, Zhao-Di; Zhang, Guiling

2017-06-01

The geometries, electronic and electron transport properties of a series of functionalized MoS2 monolayers were investigated using density-functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods. n-Propyl, n-trisilicyl, phenyl, p-nitrophenyl and p-methoxyphenyl are chosen as electron-donating groups. The results show covalent functionalization with electron-donating groups could make a transformation from typical semiconducting to metallic properties for appearance of midgap level across the Fermi level (Ef). The calculations of transport properties for two-probe devices indicate that conductivities of functionalized systems are obviously enhanced relative to pristine MoS2 monolayer. Grafted groups contribute to the major transport path and play an important role in enhancing conductivity. The NDR effect is found. The influence of grafted density is also studied. Larger grafted density leads to wider bandwidth of midgap level, larger current response of I-V curves and larger current difference between peak and valley.

Impact of the titania nanostructure on charge transport and its application in hybrid solar cells

NASA Astrophysics Data System (ADS)

Koffman-Frischknecht, Alejandro; Gonzalez, Fernando; Plá, Juan; Violi, Ianina; Soler-Illia, Galo J. A. A.; Perez, M. Dolores

2018-02-01

Porous titania films are widely studied in a number of optoelectronic applications due to its favorable optical and electronic characteristics. Mesoporous titania thin films (MTTFs) with tunable pore size, pore order, accessibility and crystallinity are of interest in electronic devices due to the potential for optimization of the desired characteristics for charge separation and carrier transport. In this work, several MTTFs were prepared by sol-gel chemistry with different structural properties tuned by post-synthesis thermal treatment. The effect of the structural properties (pore diameter, order and accessibility) on the electrical properties of the material was studied by films fabrication onto a transparent conducting electrode, ITO, such that it enables optoelectronic applications. The performance as photoanode was explored by the fabrication of hybrid polymer (P3HT): titania solar cells. Not only does structural properties affect polymer impregnation inside the titania pores as expected and hence impacts charge separation at the interface, but also the thermal treatment affects crystallinity and the films electronic properties. A more complete picture about the electronic properties of the different MTTFs prepared in this work was studied by mobility measurement by space charge limited current and impedance spectroscopy.

A 20-liter test stand with gas purification for liquid argon research

DOE PAGES

Li, Y.; Thorn, C.; Tang, W.; ...

2016-06-06

Here, we describe the design of a 20-liter test stand constructed to study fundamental properties of liquid argon (LAr). Moreover, this system utilizes a simple, cost-effective gas argon (GAr) purification to achieve high purity, which is necessary to study electron transport properties in LAr. An electron drift stack with up to 25 cm length is constructed to study electron drift, diffusion, and attachment at various electric fields. Finally, a gold photocathode and a pulsed laser are used as a bright electron source. The operational performance of this system is reported.

A 20-liter test stand with gas purification for liquid argon research

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

Li, Y.; Thorn, C.; Tang, W.

Here, we describe the design of a 20-liter test stand constructed to study fundamental properties of liquid argon (LAr). Moreover, this system utilizes a simple, cost-effective gas argon (GAr) purification to achieve high purity, which is necessary to study electron transport properties in LAr. An electron drift stack with up to 25 cm length is constructed to study electron drift, diffusion, and attachment at various electric fields. Finally, a gold photocathode and a pulsed laser are used as a bright electron source. The operational performance of this system is reported.

Structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba)

NASA Astrophysics Data System (ADS)

Benahmed, A.; Bouhemadou, A.; Alqarni, B.; Guechi, N.; Al-Douri, Y.; Khenata, R.; Bin-Omran, S.

2018-05-01

First-principles calculations were performed to investigate the structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba) using two complementary approaches based on density functional theory. The pseudopotential plane-wave method was used to explore the structural and elastic properties whereas the full-potential linearised augmented plane wave approach was used to study the structural, electronic, optical and thermoelectric properties. The calculated structural parameters are in good consistency with the corresponding measured ones. The single-crystal and polycrystalline elastic constants and related properties were examined in details. The electronic properties, including energy band dispersions, density of states and charge-carrier effective masses, were computed using Tran-Blaha modified Becke-Johnson functional for the exchange-correlation potential. It is found that both studied compounds are direct band gap semiconductors. Frequency-dependence of the linear optical functions were predicted for a wide photon energy range up to 15 eV. Charge carrier concentration and temperature dependences of the basic parameters of the thermoelectric properties were explored using the semi-classical Boltzmann transport model. Our calculations unveil that the studied compounds are characterised by a high thermopower for both carriers, especially the p-type conduction is more favourable.

Effect of electron beam irradiation on thermal and mechanical properties of aluminum based epoxy composites

NASA Astrophysics Data System (ADS)

Visakh, P. M.; Nazarenko, O. B.; Sarath Chandran, C.; Melnikova, T. V.; Nazarenko, S. Yu.; Kim, J.-C.

2017-07-01

The epoxy resins are widely used in nuclear and aerospace industries. The certain properties of epoxy resins as well as the resistance to radiation can be improved by the incorporation of different fillers. This study examines the effect of electron beam irradiation on the thermal and mechanical properties of the epoxy composites filled with aluminum nanoparticles at percentage of 0.35 wt%. The epoxy composites were exposed to the irradiation doses of 30, 100 and 300 kGy using electron beam generated by the linear electron accelerator ELU-4. The effects of the doses on thermal and mechanical properties of the aluminum based epoxy composites were investigated by the methods of thermal gravimetric analysis, tensile test, and dynamic mechanical analysis. The results revealed that the studied epoxy composites showed good radiation resistance. The thermal and mechanical properties of the aluminum based epoxy composites increased with increasing the irradiation dose up to 100 kGy and decreased with further increasing the dose.

Tailoring the Electrochemical Properties of Carbon Nanotube Modified Indium Tin Oxide via in Situ Grafting of Aryl Diazonium.

PubMed

Hicks, Jacqueline M; Wong, Zhi Yi; Scurr, David J; Silman, Nigel; Jackson, Simon K; Mendes, Paula M; Aylott, Jonathan W; Rawson, Frankie J

2017-05-23

Our ability to tailor the electronic properties of surfaces by nanomodification is paramount for various applications, including development of sensing, fuel cell, and solar technologies. Moreover, in order to improve the rational design of conducting surfaces, an improved understanding of structure/function relationships of nanomodifications and effect they have on the underlying electronic properties is required. Herein, we report on the tuning and optimization of the electrochemical properties of indium tin oxide (ITO) functionalized with single-walled carbon nanotubes (SWCNTs). This was achieved by controlling in situ grafting of aryl amine diazonium films on the nanoscale which were used to covalently tether SWCNTs. The structure/function relationship of these nanomodifications on the electronic properties of ITO was elucidated via time-of-flight secondary ion mass spectrometry and electrochemical and physical characterization techniques which has led to new mechanistic insights into the in situ grafting of diazonium. We discovered that the connecting bond is a nitro group which is covalently linked to a carbon on the aryl amine. The increased understanding of the surface chemistry gained through these studies enabled us to fabricate surfaces with optimized electron transfer kinetics. The knowledge gained from these studies allows for the rational design and tuning of the electronic properties of ITO-based conducting surfaces important for development of various electronic applications.

First-principles investigation on structural and electronic properties of antimonene nanoribbons and nanotubes

NASA Astrophysics Data System (ADS)

Nagarajan, V.; Chandiramouli, R.

2018-03-01

The electronic properties of antimonene nanotubes and nanoribbons hydrogenated along the zigzag and armchair borders are investigated with the help of density functional theory (DFT) method. The structural stability of antimonene nanostructures is confirmed with the formation energy. The electronic properties of hydrogenated zigzag and armchair antimonene nanostructures are studied in terms of highest occupied molecular orbital (HOMO) & lowest unoccupied molecular orbital (LUMO) gap and density of states (DOS) spectrum. Moreover, due to the influence of buckled orientation, hydrogen passivation and width of antimonene nanostructures, the HOMO-LUMO gap widens in the range of 0.15-0.41 eV. The findings of the present study confirm that the electronic properties of antimonene nanostructures can be tailored with the influence of width, orientation of the edges, passivation with hydrogen and morphology of antimonene nanostructures (nanoribbons, nanotubes), which can be used as chemical sensor and for spintronic devices.

First principles study of electronic properties, interband transitions and electron energy loss of α-graphyne

NASA Astrophysics Data System (ADS)

Behzad, Somayeh

2016-04-01

The electronic and optical properties of α-graphyne sheet are investigated by using density functional theory. The results confirm that α-graphyne sheet is a zero-gap semimetal. The optical properties of the α-graphyne sheet such as dielectric function, refraction index, electron energy loss function, reflectivity, absorption coefficient and extinction index are calculated for both parallel and perpendicular electric field polarizations. The optical spectra are strongly anisotropic along these two polarizations. For (E ∥ x), absorption edge is at 0 eV, while there is no absorption below 8 eV for (E ∥ z).

Self-assembled phase-change nanowire for nonvolatile electronic memory

NASA Astrophysics Data System (ADS)

Jung, Yeonwoong

One of the most important subjects in nanosciences is to identify and exploit the relationship between size and structural/physical properties of materials and to explore novel material properties at a small-length scale. Scale-down of materials is not only advantageous in realizing miniaturized devices but nanometer-sized materials often exhibit intriguing physical/chemical properties that greatly differ from their bulk counterparts. This dissertation studies self-assembled phase-change nanowires for future nonvolatile electronic memories, mainly focusing on their size-dependent memory switching properties. Owing to the one-dimensional, unique geometry coupled with the small and tunable sizes, bottom-designed nanowires offer great opportunities in terms for both fundamental science and practical engineering perspectives, which would be difficult to realize in conventional top-down based approaches. We synthesized chalcogenide phase-change nanowires of different compositions and sizes, and studied their electronic memory switching owing to the structural change between crystalline and amorphous phases. In particular, we investigated nanowire size-dependent memory switching parameters, including writing current, power consumption, and data retention times, as well as studying composition-dependent electronic properties. The observed size and composition-dependent switching and recrystallization kinetics are explained based on the heat transport model and heterogeneous nucleation theories, which help to design phase-change materials with better properties. Moreover, we configured unconventional heterostructured phase-change nanowire memories and studied their multiple memory states in single nanowire devices. Finally, by combining in-situ/ex-situ electron microscopy techniques and electrical measurements, we characterized the structural states involved in electrically-driven phase-change in order to understand the atomistic mechanism that governs the electronic memory switching through phase-change.

First principles study of neutral and anionic (medium-size) aluminum nitride clusters: AlnNn, n=7-16.

PubMed

Costales, Aurora; Blanco, M A; Francisco, E; Pendas, A Martín; Pandey, Ravindra

2006-03-09

We report the results of a theoretical study of AlnNn (n=7-16) clusters that is based on density functional theory. We will focus on the evolution of structural and electronic properties with the cluster size in the stoichiometric AlN clusters considered. The results reveal that the structural and electronic properties tend to evolve toward their respective bulk limits. The rate of evolution is, however, slow due to the hollow globular shape exhibited by the clusters, which introduces large surface effects that dominate the properties studied. We will also discuss the changes induced upon addition of an extra electron to the respective neutral clusters.

Mossbauer spectroscopic studies in ferroboron

NASA Astrophysics Data System (ADS)

Yadav, Ravi Kumar; Govindaraj, R.; Amarendra, G.

2017-05-01

Mossbauer spectroscopic studies have been carried out in a detailed manner on ferroboron in order to understand the local structure and magnetic properties of the system. Evolution of the local structure and magnetic properties of the amorphous and crystalline phases and their thermal stability have been addressed in a detailed manner in this study. Role of bonding between Fe 4s and/or 4p electrons with valence electrons of boron (2s,2p) in influencing the stability and magnetic properties of Fe-B system is elucidated.

Shape and edge dependent electronic and magnetic properties of silicene nano-flakes

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

Mohan, Brij, E-mail: brijmohanhpu@yahoo.com; Pooja,; Ahluwalia, P. K.

2015-06-24

We performed first-principle study of the geometric, electronic and magnetic properties of arm-chair and zigzag edge silicene nano-flakes of triangular and hexagonal shapes. Electronic properties of silicene nano-flakes show strong dependence on their edge structure and shape. The considered nanostructures shows energy gap ranging ∼ 0.4 – 1.0 eV. Zigzag edged triangular nano-flake is magnetic and semiconducting in nature with 4.0 µ{sub B} magnetic moment and ∼ 0.4 eV energy gap.

Investigations of mechanical, electronic, and magnetic properties of non-magnetic MgTe and ferro-magnetic Mg0.75 TM 0.25Te (TM = Fe, Co, Ni): An ab-initio calculation

NASA Astrophysics Data System (ADS)

Q, Mahmood; S, M. Alay-e.-Abbas; I, Mahmood; Mahmood, Asif; N, A. Noor

2016-04-01

The mechanical, electronic and magnetic properties of non-magnetic MgTe and ferro-magnetic (FM) Mg0.75 TM 0.25Te (TM = Fe, Co, Ni) in the zinc-blende phase are studied by ab-initio calculations for the first time. We use the generalized gradient approximation functional for computing the structural stability, and mechanical properties, while the modified Becke and Johnson local (spin) density approximation (mBJLDA) is utilized for determining the electronic and magnetic properties. By comparing the energies of non-magnetic and FM calculations, we find that the compounds are stable in the FM phase, which is confirmed by their structural stabilities in terms of enthalpy of formation. Detailed descriptions of elastic properties of Mg0.75 TM 0.25Te alloys in the FM phase are also presented. For electronic properties, the spin-polarized electronic band structures and density of states are computed, showing that these compounds are direct bandgap materials with strong hybridizations of TM 3d states and Te p states. Further, the ferromagnetism is discussed in terms of the Zener free electron model, RKKY model and double exchange model. The charge density contours in the (110) plane are calculated to study bonding properties. The spin exchange splitting and crystal field splitting energies are also calculated. The distribution of electron spin density is employed in computing the magnetic moments appearing at the magnetic sites (Fe, Co, Ni), as well as at the non-magnetic sites (Mg, Te). It is found that the p-d hybridization causes not only magnetic moments on the magnetic sites but also induces negligibly small magnetic moments at the non-magnetic sites.

First principles study of size and external electric field effects on the atomic and electronic properties of gallium nitride nanostructures

NASA Astrophysics Data System (ADS)

Yilmaz, Hulusi

A comprehensive density functional theory study of atomic and the electronic properties of wurtzite gallium nitride (GaN) nanostructures with different sizes and shapes is presented and the effect of external electric field on these properties is examined. We show that the atomic and electronic properties of [101¯0] facet single-crystal GaN nanotubes (quasi-1D), nanowires (1D) and nanolayers (2D) are mainly determined by the surface to volume ratio. The shape dependent quantum confinement and strain effects on the atomic and electronic properties of these GaN nanostructures are found to be negligible. Based on this similarity between the atomic and electronic properties of the small size GaN nanostructures, we calculated the atomic and electronic properties of the practical size (28.1 A wall thickness) single-crystal GaN nanotubes through computational much economical GaN nanoslabs (nanolayers). Our results show that, regardless of diameter, hydrogen saturated single-crystal GaN tubes with the wall thickness of 28.1 A are energetically stable and they have a noticeably larger band gap with respect to the band gap of bulk GaN. The band gap of unsaturated single-crystal GaN tubes, on the other hand, is always smaller than the band gap of the wurtzite bulk GaN. In a separate study, we show that a transverse electric field induces a homojunction across the diameter of initially semiconducting GaN single-crystal nanotubes and nanowires. The homojunction arises due to the decreased energy of the electronic states in the higher potential region with respect to the energy of those states in the lower potential region under the transverse electric field. Calculations on single-crystal GaN nanotubes and nanowires of different diameter and wall thickness show that the threshold electric field required for the semiconductor-homojunction induction increases with increasing wall thickness and decreases significantly with increasing diameter.

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

Li, Mingda; Cui, Wenping; Dresselhaus, Mildred S.

Crystal dislocations govern the plastic mechanical properties of materials but also affect the electrical and optical properties. However, a fundamental and quantitative quantum field theory of a dislocation has remained undiscovered for decades. Here in this article we present an exactly-solvable one-dimensional quantum field theory of a dislocation, for both edge and screw dislocations in an isotropic medium, by introducing a new quasiparticle which we have called the ‘dislon’. The electron-dislocation relaxation time can then be studied directly from the electron self-energy calculation, which is reducible to classical results. In addition, we predict that the electron energy will experience anmore » oscillation pattern near a dislocation. Compared with the electron density’s Friedel oscillation, such an oscillation is intrinsically different since it exists even with only single electron is present. With our approach, the effect of dislocations on materials’ non-mechanical properties can be studied at a full quantum field theoretical level.« less

Strain superlattices in graphene

NASA Astrophysics Data System (ADS)

Zhang, Yingjie; Kim, Youngseok; Lyding, Joseph; Gilbert, Matthew; Mason, Nadya

Superlattices have been widely explored to tailor the electronic properties of two-dimensional electron systems. Previous approaches to create superlattices have been limited to periodic potential modulations, either in the form of electrostatic gating or moiré heterostructures. Here we present a new strategy to generate superlattices in 2D materials. We deposit these 2D membranes on a periodic array of dielectric nanospheres, and achieve superlattices with periodic strain modulations. We studied the electronic and magneto-transport properties of strained graphene superlattices, and observed salient features of Dirac point cloning and Hofstadter's butterfly. Furthermore, we were able to tune the transport properties by changing the magnitude of strain in the graphene superlattice. This new degree of freedom provides a novel platform both for fundamental studies of 2D electron correlations and for prospective applications in 2D electronic devices. Y.Z. and N.M. acknowledge support from the National Science Foundation under Grant No. ENG-1434147.

Electrostatic properties of graphene edges for electron emission under an external electric field

NASA Astrophysics Data System (ADS)

Gao, Yanlin; Okada, Susumu

2018-04-01

Electronic properties of graphene edges under a lateral electric field were theoretically studied in regard to their edge shapes and terminations to provide a theoretical insight into their field emission properties. The work function and potential barrier for the electron emission from the graphene edges are sensitive to their shape and termination. We also found that the hydrogenated armchair edge shows the largest emission current among all edges studied here. The electric field outside the chiral edges is spatially modulated along the edge because of the inhomogeneous charge density at the atomic sites of the edge arising from the bond alternation.

Strain Modulation of Electronic and Heat Transport Properties of Bilayer Boronitrene

NASA Astrophysics Data System (ADS)

Yang, Ming; Sun, Fang-Yuan; Wang, Rui-Ning; Zhang, Hang; Tang, Da-Wei

2017-10-01

Strain engineering has been proven as an effective approach to modify electronic and thermal properties of materials. Recently, strain effects on two-dimensional materials have become important relevant topics in this field. We performed density functional theory studies on the electronic and heat transport properties of bilayer boronitrene samples under an isotropic strain. We demonstrate that the strain will reduce the band gap width but keep the band gap type robust and direct. The strain will enhance the thermal conductivity of the system because of the increase in specific heat. The thermal conductivity was studied as a function of the phonon mean-free path.

In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study.

PubMed

Weser, Oskar; Veryazov, Valera

2017-01-01

Multiconfigurational methods are applied to study electronic properties and structural changes in the highly flexible metal-organic framework MIL53(Cr). Via calculated bending potentials of angles, that change the most during phase transition, it is verified that the high flexibility of this material is not a question about special electronic properties in the coordination chemistry, but about overall linking of the framework. The complex posseses a demanding electronic structure with delocalized spin density, antifferomagnetic coupling and high multi-state character requiring multiconfigurational methods. Calculated properties are in good agreement with known experimental values confirming our chosen methods.

Optical properties of B12P2 crystals: Ab initio calculation and EELS

NASA Astrophysics Data System (ADS)

Reshetniak, V. V.; Mavrin, B. N.; Medvedev, V. V.; Perezhogin, I. A.; Kulnitskiy, B. A.

2018-05-01

We report an experimental and theoretical investigation of the electronic structure and optical properties of B12P2 crystals in the energy range up to 60 eV. Experimental studies are performed by the method of electron energy loss spectroscopy, and theoretical studies are carried out using density functional theory and the GW approximation. The calculated dependence of the energy loss function is in agreement with the experiment. Based on the results of the calculations, we determine the optical properties of B12P2 crystals and investigate their anisotropy. The dispersion and density of electronic states are calculated and analyzed.

Electron energy can oscillate near a crystal dislocation

DOE PAGES

Li, Mingda; Cui, Wenping; Dresselhaus, Mildred S.; ...

2017-01-25

Crystal dislocations govern the plastic mechanical properties of materials but also affect the electrical and optical properties. However, a fundamental and quantitative quantum field theory of a dislocation has remained undiscovered for decades. Here in this article we present an exactly-solvable one-dimensional quantum field theory of a dislocation, for both edge and screw dislocations in an isotropic medium, by introducing a new quasiparticle which we have called the ‘dislon’. The electron-dislocation relaxation time can then be studied directly from the electron self-energy calculation, which is reducible to classical results. In addition, we predict that the electron energy will experience anmore » oscillation pattern near a dislocation. Compared with the electron density’s Friedel oscillation, such an oscillation is intrinsically different since it exists even with only single electron is present. With our approach, the effect of dislocations on materials’ non-mechanical properties can be studied at a full quantum field theoretical level.« less

Mechanical properties and the electronic structure of transition of metal alloys

NASA Technical Reports Server (NTRS)

Arsenault, R. J.; Drew, H. D.

1977-01-01

This interdiscipline research program was undertaken in an effort to investigate the relationship between the mechanical strength of Mo based alloys with their electronic structure. Electronic properties of these alloys were examined through optical studies, and the classical solid solution strengthening mechanisms were considered, based on size and molecular differences to determine if these mechanisms could explain the hardness data.

Algorithmic implementation of particle-particle ladder diagram approximation to study strongly-correlated metals and semiconductors

NASA Astrophysics Data System (ADS)

Prayogi, A.; Majidi, M. A.

2017-07-01

In condensed-matter physics, strongly-correlated systems refer to materials that exhibit variety of fascinating properties and ordered phases, depending on temperature, doping, and other factors. Such unique properties most notably arise due to strong electron-electron interactions, and in some cases due to interactions involving other quasiparticles as well. Electronic correlation effects are non-trivial that one may need a sufficiently accurate approximation technique with quite heavy computation, such as Quantum Monte-Carlo, in order to capture particular material properties arising from such effects. Meanwhile, less accurate techniques may come with lower numerical cost, but the ability to capture particular properties may highly depend on the choice of approximation. Among the many-body techniques derivable from Feynman diagrams, we aim to formulate algorithmic implementation of the Ladder Diagram approximation to capture the effects of electron-electron interactions. We wish to investigate how these correlation effects influence the temperature-dependent properties of strongly-correlated metals and semiconductors. As we are interested to study the temperature-dependent properties of the system, the Ladder diagram method needs to be applied in Matsubara frequency domain to obtain the self-consistent self-energy. However, at the end we would also need to compute the dynamical properties like density of states (DOS) and optical conductivity that are defined in the real frequency domain. For this purpose, we need to perform the analytic continuation procedure. At the end of this study, we will test the technique by observing the occurrence of metal-insulator transition in strongly-correlated metals, and renormalization of the band gap in strongly-correlated semiconductors.

A new series of two-dimensional silicon crystals with versatile electronic properties

NASA Astrophysics Data System (ADS)

Chae, Kisung; Kim, Duck Young; Son, Young-Woo

2018-04-01

Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress, its two-dimensional (2D) phases have not yet been explored as much. Here, based on a newly developed systematic ab initio materials searching strategy, we report a series of novel 2D Si crystals with unprecedented structural and electronic properties. The new structures exhibit perfectly planar outermost surface layers of a distorted hexagonal network with their thicknesses varying with the atomic arrangement inside. Dramatic changes in electronic properties ranging from semimetal to semiconducting with indirect energy gaps and even to one with direct energy gaps are realized by varying thickness as well as by surface oxidation. Our predicted 2D Si crystals with flat surfaces and tunable electronic properties will shed light on the development of silicon-based 2D electronics technology.

Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

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

Tarighi Ahmadpour, Mahdi; Rostamnejadi, Ali; Hashemifar, S. Javad

2016-07-07

We use density functional computations to study the zero temperature structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4–44 Å. It is found that the structural and electronic properties of (5,0) FCNTs, in the ground state, converge at a length of about 30 Å, while the excited state properties exhibit long-range edge effects. We discuss that curvature effects enhance energy gap of FCNTs, in contrast to the known trend in the periodic limit. It is seen that compensation of curvature effects in two special small sizes may give rise to spontaneous magnetization.more » The obtained cohesive energies provide some insights into the effects of environment on the growth of FCNTs. The second-order difference of the total energies reveals an important magic size of about 15 Å. The optical and dynamical magnetic responses of the FCNTs to polarized electromagnetic pulses are studied by time dependent density functional theory. The results show that the static and dynamic magnetic properties mainly come from the edge carbon atoms. The optical absorption properties are described in terms of local field effects and characterized by Casida linear response method.« less

Improved crystallinity and dynamic mechanical properties of reclaimed waste tire rubber/EVA blends under the influence of electron beam irradiation

NASA Astrophysics Data System (ADS)

Ramarad, Suganti; Ratnam, Chantara T.; Khalid, Mohammad; Chuah, Abdullah Luqman; Hanson, Svenja

2017-01-01

Dependence on automobiles has led to a huge amount of waste tires produced annually around the globe. In this study, the feasibility of recycling these waste tires by blending reclaimed waste tire rubber (RTR) with poly(ethylene-co-vinyl acetate) (EVA) and electron beam irradiation was studied. The RTR/EVA blends containing 100-0 wt% of RTR were prepared in the internal mixer followed by electron beam (EB) irradiation with doses ranging from 50 to 200 kGy. The processing torques, calorimetric and dynamic mechanical properties of the blends were studied. Blends were found to have lower processing torque indicating easier processability of RTR/EVA blends compared to EVA. RTR domains were found to be dispersed in EVA matrix, whereas, irradiation improved the dispersion of RTR into smaller domains in EVA matrix. Results showed the addition of EVA improves the efficiency of irradiation induced crosslink formation and dynamic mechanical properties of the blends at the expense of the calorimetric properties. Storage and loss modulus of 50 wt% RTR blend was higher than RTR and EVA, suggesting partial miscibility of the blend. Whereas, electron beam irradiation improved the calorimetric properties and dynamic mechanical properties of the blends through redistribution of RTR in smaller domain sizes within EVA.

Inter-Layer Coupling Induced Valence Band Edge Shift in Mono- to Few-Layer MoS2

PubMed Central

Trainer, Daniel J.; Putilov, Aleksei V.; Di Giorgio, Cinzia; Saari, Timo; Wang, Baokai; Wolak, Mattheus; Chandrasena, Ravini U.; Lane, Christopher; Chang, Tay-Rong; Jeng, Horng-Tay; Lin, Hsin; Kronast, Florian; Gray, Alexander X.; Xi, Xiaoxing X.; Nieminen, Jouko; Bansil, Arun; Iavarone, Maria

2017-01-01

Recent progress in the synthesis of monolayer MoS2, a two-dimensional direct band-gap semiconductor, is paving new pathways toward atomically thin electronics. Despite the large amount of literature, fundamental gaps remain in understanding electronic properties at the nanoscale. Here, we report a study of highly crystalline islands of MoS2 grown via a refined chemical vapor deposition synthesis technique. Using high resolution scanning tunneling microscopy and spectroscopy (STM/STS), photoemission electron microscopy/spectroscopy (PEEM) and μ-ARPES we investigate the electronic properties of MoS2 as a function of the number of layers at the nanoscale and show in-depth how the band gap is affected by a shift of the valence band edge as a function of the layer number. Green’s function based electronic structure calculations were carried out in order to shed light on the mechanism underlying the observed bandgap reduction with increasing thickness, and the role of the interfacial Sulphur atoms is clarified. Our study, which gives new insight into the variation of electronic properties of MoS2 films with thickness bears directly on junction properties of MoS2, and thus impacts electronics application of MoS2. PMID:28084465

Relationship between electronic properties and drug activity of seven quinoxaline compounds: A DFT study

NASA Astrophysics Data System (ADS)

Behzadi, Hadi; Roonasi, Payman; Assle taghipour, Khatoon; van der Spoel, David; Manzetti, Sergio

2015-07-01

The quantum chemical calculations at the DFT/B3LYP level of theory were carried out on seven quinoxaline compounds, which have been synthesized as anti-Mycobacterium tuberculosis agents. Three conformers were optimized for each compound and the lowest energy structure was found and used in further calculations. The electronic properties including EHOMO, ELUMO and related parameters as well as electron density around oxygen and nitrogen atoms were calculated for each compound. The relationship between the calculated electronic parameters and biological activity of the studied compounds were investigated. Six similar quinoxaline derivatives with possible more drug activity were suggested based on the calculated electronic descriptors. A mechanism was proposed and discussed based on the calculated electronic parameters and bond dissociation energies.

Nanopatterning the electronic properties of gold surfaces with self-organized superlattices of metallic nanostructures.

PubMed

Didiot, Clement; Pons, Stephane; Kierren, Bertrand; Fagot-Revurat, Yannick; Malterre, Daniel

2007-10-01

The self-organized growth of nanostructures on surfaces could offer many advantages in the development of new catalysts, electronic devices and magnetic data-storage media. The local density of electronic states on the surface at the relevant energy scale strongly influences chemical reactivity, as does the shape of the nanoparticles. The electronic properties of surfaces also influence the growth and decay of nanostructures such as dimers, chains and superlattices of atoms or noble metal islands. Controlling these properties on length scales shorter than the diffusion lengths of the electrons and spins (some tens of nanometres for metals) is a major goal in electronics and spintronics. However, to date, there have been few studies of the electronic properties of self-organized nanostructures. Here we report the self-organized growth of macroscopic superlattices of Ag or Cu nanostructures on Au vicinal surfaces, and demonstrate that the electronic properties of these systems depend on the balance between the confinement and the perturbation of the surface states caused by the steps and the nanostructures' superlattice. We also show that the local density of states can be modified in a controlled way by adjusting simple parameters such as the type of metal deposited and the degree of coverage.

Dynamic evolutions of electron properties: A theoretical study for condensed-phase β-HMX under shock loading

NASA Astrophysics Data System (ADS)

He, Zheng-Hua; Chen, Jun; Wu, Qiang; Ji, Guang-Fu

2017-11-01

We present the density functional theory (DFT) calculations for microscopic electron properties of β-HMX under shock loading. The metallization pressure is determined to be within 30-55 GPa. The frontier molecular orbitals mainly localize on N-NO2 groups initially and disperse with pressure increase, while HOMO and LUMO orbitals trend to aggregate with each other. The deformation of N-NO2 groups and enhanced hydrogen-bonding interactions cause the electron delocalization and lower the band gap, inducing the reaction initiation finally. Our results show that using the electron properties can reliably predict the initial decomposition of energetic materials under shock loading.

Understanding the Effect of Ni on Mechanical and Wear Properties of Low-Carbon Steel from a View-Point of Electron Work Function

NASA Astrophysics Data System (ADS)

Lu, Hao; Huang, Xiaochen; Hou, Runfang; Li, D. Y.

2018-07-01

Electron work function (EWF) is correlated to intrinsic properties of metallic materials and can be an alternative parameter to obtain supplementary clues for guiding material design and modification. A higher EWF corresponds to a more stable electronic state, leading to higher resistance to any attempt to change the material structure and properties. In this study, effects of Ni as a solute with a higher EWF on mechanical, electrochemical, and tribological properties of low-carbon steel were investigated. Added Ni, which has more valence electrons, enhanced the electrons-nuclei interaction in the steel, corresponding to higher EWF. As a result, the Ni-added steel showed increased mechanical strength and corrosion resistance, resulting in higher resistances to wear and corrosive wear. Mechanism for the improvements is elucidated through analyzing EWF-related variations in Young's modulus, hardness, corrosion potential, and tribological behavior.

Understanding the Effect of Ni on Mechanical and Wear Properties of Low-Carbon Steel from a View-Point of Electron Work Function

NASA Astrophysics Data System (ADS)

Lu, Hao; Huang, Xiaochen; Hou, Runfang; Li, D. Y.

2018-04-01

Electron work function (EWF) is correlated to intrinsic properties of metallic materials and can be an alternative parameter to obtain supplementary clues for guiding material design and modification. A higher EWF corresponds to a more stable electronic state, leading to higher resistance to any attempt to change the material structure and properties. In this study, effects of Ni as a solute with a higher EWF on mechanical, electrochemical, and tribological properties of low-carbon steel were investigated. Added Ni, which has more valence electrons, enhanced the electrons-nuclei interaction in the steel, corresponding to higher EWF. As a result, the Ni-added steel showed increased mechanical strength and corrosion resistance, resulting in higher resistances to wear and corrosive wear. Mechanism for the improvements is elucidated through analyzing EWF-related variations in Young's modulus, hardness, corrosion potential, and tribological behavior.

Optical and electronic properties of self-assembled nanoparticle-ligand metasurfaces

NASA Astrophysics Data System (ADS)

Fontana, Jake; Livenere, John; Caldwell, Joshua; Spillmann, Christopher; Naciri, Jawad; Rendell, Ronald; Ratna, Banahalli

2013-03-01

The optical and electronic properties of inorganic nanoparticles organized into two-dimensional lattices sensitively depend on the properties of the organic ligand shell coating the nanoparticles. We study the optical and electronic properties of these two-dimensional metasurfaces consisting of gold nanoparticles functionalized with ligands and self-assembled into macroscopic monolayers on non-templated substrates. Using these metasurfaces we demonstrate an average surface-enhanced Raman scattering (SERS) enhancement factor on the order of 108 for benzenethiol ligands and study the mechanisms that influence the enhancement. These metasurfaces may provide a platform for the development of low-power, low-cost next-generation chem/bio-sensors and new insights into the organic-inorganic interface at the nanoscale. This work was supported with funding provided from the Office of Naval Research

Theoretical investigation of the structural, elastic, electronic and optical properties of the ternary indium sulfide layered structures AInS2 (A = K, Rb and Cs)

NASA Astrophysics Data System (ADS)

Bouchenafa, M.; Sidoumou, M.; Halit, M.; Benmakhlouf, A.; Bouhemadou, A.; Maabed, S.; Bentabet, A.; Bin-Omran, S.

2018-02-01

Ab initio calculations were performed to investigate the structural, elastic, electronic and optical properties of the ternary layered systems AInS2 (A = K, Rb and Cs). The calculated structural parameters are in good agreement with the existing experimental data. Analysis of the electronic band structure shows that the three studied materials are direct band-gap semiconductors. Density of states, charge transfers and charge density distribution maps were computed and analyzed. Numerical estimations of the elastic moduli and their related properties for single-crystal and polycrystalline aggregates were predicted. The optical properties were calculated for incident radiation polarized along the [100], [010] and [001] crystallographic directions. The studied materials exhibit a noticeable anisotropic behaviour in the elastic and optical properties, which is expected due to the symmetry and the layered nature of these compounds.

Design Two-dimensional Materials with Superb Electronic and Optoelectronic Properties: The case of SiS

NASA Astrophysics Data System (ADS)

Wei, Su-Huai; Yang, Ji-Hui; Zhang, Yueyu; Yin, Wan-Jian; Gong, X. G.; Yakobson, Boris I.

Two-dimensional (2D) semiconductors have many unique electronic and optoelectronic properties that is suitable for novel device applications. Most of the current study are focused on group IV or transition metal chalcogenides. In this study, using atomic transmutation and global optimization methods, we identified two group IV-VI 2D materials, Pma2-SiS and silicene sulfide that can overcome shortcomings encountered in conventional 2D semiconducttord. Pma2-SiS is found to be both chemically, energetically, and thermally stable. Most importantly, Pma2-SiS has unique electronic and optoelectronic properties, including direct bandgaps suitable for solar cells, good mobility for nanoelectronics, good flexibility of property tuning by layer thickness and strain appliance, and good air stability as well. Therefore, Pma2-SiS is expected to be a very promising 2D material in the field of 2D electronics and optoelectronics. Silicene sulfide also shows similar properties. We believe that the designing principles and approaches used to identify these materials have great potential to accelerate future finding of new functional materials within the 2D families.

Electronic properties and gas adsorption behaviour of pristine, silicon-, and boron-doped (8, 0) single-walled carbon nanotube: A first principles study.

PubMed

Azam, Mohd Asyadi; Alias, Farizul Muiz; Tack, Liew Weng; Seman, Raja Noor Amalina Raja; Taib, Mohamad Fariz Mohamad

2017-08-01

Carbon nanotubes (CNTs) have received enormous attention due to their fascinating properties to be used in various applications including electronics, sensing, energy storage and conversion. The first principles calculations within density functional theory (DFT) have been carried out in order to investigate the structural, electronic and optical properties of un-doped and doped CNT nanostructures. O 2 , CO 2 , and CH 3 OH have been chosen as gas molecules to study the adsorption properties based on zigzag (8,0) SWCNTs. The results demonstrate that the adsorption of O 2 , CO 2, and CH 3 OH gas molecules on pristine, Si-doped and B-doped SWCNTs are either physisorption or chemisorption. Moreover, the electronic properties indicating SWCNT shows significant improvement toward gas adsorption which provides the impact of selecting the best gas sensor materials towards detecting gas molecule. Therefore, these pristine, Si-, and B-doped SWCNTs can be considered to be very good potential candidates for sensing application. Copyright © 2017 Elsevier Inc. All rights reserved.

First-principles study of structural stability, electronic, optical and elastic properties of binary intermetallic: PtZr

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

Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in; Jain, Ekta, E-mail: jainekta05@gmail.com; Sanyal, S. P., E-mail: sps.physicsbu@gmail.com

2016-05-06

Structural, electronic, optical and elastic properties of PtZr have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The energy against volume and enthalpy vs. pressure variation in three different structures i.e. B{sub 1}, B{sub 2} and B{sub 3} for PtZr has been presented. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method for all the three phases. Furthermore, electronic structure was discussed to reveal the metallic character of the present compound. The linear optical properties are also studied under zero pressure for the first time.more » Results on elastic properties are obtained using generalized gradient approximation (GGA) for exchange correlation potentials. Ductile nature of PtZr compound is predicted in accordance with Pugh’s criteria.« less

Electronic Properties of Carbon Nanotubes and Junctions

NASA Technical Reports Server (NTRS)

Anantram, M. P.; Han, Jie; Yang, Liu; Govindan, T. R.; Jaffe, R.; Saini, Subhash (Technical Monitor)

1998-01-01

Metallic and semiconducting Single Wall Carbon Nanotubes (CNT) have recently been characterized using scanning tunneling microscopy (STM) and the manipulation of individual CNT has been demonstrated. These developments make the prospect of using CNT as molecular wires and possibly as electronic devices an even more interesting one. We have been modeling various electronic properties such as the density of states and the transmission coefficient of CNT wires and junctions. These studies involve first calculating the stability of junctions using molecular dynamics simulations and then calculating the electronic properties using a pi-electron tight binding Hamiltonian. We have developed the expertise to calculate the electronic properties of both finite-sized CNT and CNT systems with semi-infinite boundary conditions. In this poster, we will present an overview of some of our results. The electronic application of CNT that is most promising at this time is their use as molecular wires. The conductance can however be greatly reduced because of reflection due to defects and contacts. We have modeled the transmission through CNT in the presence of two types of defects: weak uniform disorder and strong isolated scatterers. We find that the conductance is affected in significantly different manners due to these defects Junctions of CNT have also been imaged using STM. This makes it essential to derive rules for the formation of junctions between tubes of different chirality, study their relative energies and electronic properties. We have generalized the rules for connecting two different CNT and have calculated the transmission and density of states through CNT junctions. Metallic and semiconducting CNT can be joined to form a stable junction and their current versus voltage characteristics are asymmetric. CNT are deformed by the application of external forces including interactions with a substrate or other CNT. In many experiments, these deformation are expected to occur naturally. We will present some preliminary results of our calculations of the modification of CNT electronic properties as a result of deformations.

First principles and Debye model study of the thermodynamic, electronic and optical properties of MgO under high-temperature and pressure

NASA Astrophysics Data System (ADS)

Miao, Yurun; Li, Huayang; Wang, Hongjuan; He, Kaihua; Wang, Qingbo

2018-02-01

First principles and quasi-harmonic Debye model have been used to study the thermodynamic properties, enthalpies, electronic and optical properties of MgO up to the core-mantle boundary (CMB) condition (137 GPa and 3700 K). Thermodynamic properties calculation includes thermal expansion coefficient and capacity, which have been studied up to the CMB pressure (137 GPa) and temperature (3700 K) by the Debye model with generalized gradient approximation (GGA) and local-density approximation (LDA). First principles with hybrid functional method (PBE0) has been used to calculate the electronic and optical properties under pressure up to 137 GPa and 0 K. Our results show the Debye model with LDA and first principles with PBE0 can provide accurate thermodynamic properties, enthalpies, electronic and optical properties. Calculated enthalpies show that MgO keep NaCl (B1) structure up to 137 GPa. And MgO is a direct bandgap insulator with a 7.23 eV calculated bandgap. The bandgap increased with increasing pressure, which will induce a blue shift of optical properties. We also calculated the density of states (DOS) and discussed the relation between DOS and band, optical properties. Equations were used to fit the relations between pressure and bandgaps, absorption coefficient (α(ω)) of MgO. The equations can be used to evaluate pressure after careful calibration. Our calculations can not only be used to identify some geological processes, but also offer a reference to the applications of MgO in the future.

Versatile Optical Bench for Teaching, Development, and Testing of Electron and Ion Optical Systems

ERIC Educational Resources Information Center

Bhiday, M. R.; And Others

1977-01-01

Describes a versatile apparatus for demonstrating the imaging properties of various types of electrostatic lenses. The apparatus can be used to study the focusing properties of different types of electrostatic electron or ion lenses or their combinations. (MLH)

Phenothiazine-anthraquinone donor-acceptor molecules: synthesis, electronic properties and DFT-TDDFT computational study.

PubMed

Zhang, Wen-Wei; Mao, Wei-Li; Hu, Yun-Xia; Tian, Zi-Qi; Wang, Zhi-Lin; Meng, Qing-Jin

2009-09-17

Two donor-acceptor molecules with different pi-electron conjugative units, 1-((10-methyl-10H-phenothiazin-3-yl)ethynyl)anthracene-9,10-dione (AqMp) and 1,1'-(10-methyl-10H-phenothiazine-3,7-diyl)bis(ethyne-2,1-diyl)dianthracene-9,10-dione (Aq2Mp), have been synthesized and investigated for their photochemical and electrochemical properties. Density functional theory (DFT) calculations provide insights into their molecular geometry, electronic structures, and properties. These studies satisfactorily explain the electrochemistry of the two compounds and indicate that larger conjugative effect leads to smaller HOMO-LUMO gap (Eg) in Aq2Mp. Both compounds show ICT and pi --> pi* transitions in the UV-visible range in solution, and Aq2Mp has a bathochromic shift and shows higher oscillator strength of the absorption, which has been verified by time-dependent DFT (TDDFT) calculations. The differences between AqMp and Aq2Mp indicate that the structural and conjugative effects have great influence on the electronic properties of the molecules.

A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides

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

Wen, Xiaodong; Martin, Richard L.; Scuseria, Gustavo E.

2013-06-27

A systematic study of the structural, electronic, and magnetic properties of actinide oxides, nitrides, and carbides (AnX1–2 with X = C, N, O) is performed using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional. Our computed results show that the screened hybrid HSE functional gives a good description of the electronic and structural properties of actinide dioxides (strongly correlated insulators) when compared with available experimental data. However, there are still some problems reproducing the electronic properties of actinide nitrides and carbides (strongly correlated metals). In addition, in order to compare with the results by HSE, the structures, electronic, and magnetic properties of thesemore » actinide compounds are also investigated in the PBE and PBE+U approximation. Interestingly, the density of states of UN obtained with PBE compares well with the experimental photoemission spectra, in contrast to the hybrid approximation. This is presumably related to the need of additional screening in the Hartree–Fock exchange term of the metallic phases.« less

Materials Characterization at Utah State University: Facilities and Knowledge-base of Electronic Properties of Materials Applicable to Spacecraft Charging

NASA Technical Reports Server (NTRS)

Dennison, J. R.; Thomson, C. D.; Kite, J.; Zavyalov, V.; Corbridge, Jodie

2004-01-01

In an effort to improve the reliability and versatility of spacecraft charging models designed to assist spacecraft designers in accommodating and mitigating the harmful effects of charging on spacecraft, the NASA Space Environments and Effects (SEE) Program has funded development of facilities at Utah State University for the measurement of the electronic properties of both conducting and insulating spacecraft materials. We present here an overview of our instrumentation and capabilities, which are particularly well suited to study electron emission as related to spacecraft charging. These measurements include electron-induced secondary and backscattered yields, spectra, and angular resolved measurements as a function of incident energy, species and angle, plus investigations of ion-induced electron yields, photoelectron yields, sample charging and dielectric breakdown. Extensive surface science characterization capabilities are also available to fully characterize the samples in situ. Our measurements for a wide array of conducting and insulating spacecraft materials have been incorporated into the SEE Charge Collector Knowledge-base as a Database of Electronic Properties of Materials Applicable to Spacecraft Charging. This Database provides an extensive compilation of electronic properties, together with parameterization of these properties in a format that can be easily used with existing spacecraft charging engineering tools and with next generation plasma, charging, and radiation models. Tabulated properties in the Database include: electron-induced secondary electron yield, backscattered yield and emitted electron spectra; He, Ar and Xe ion-induced electron yields and emitted electron spectra; photoyield and solar emittance spectra; and materials characterization including reflectivity, dielectric constant, resistivity, arcing, optical microscopy images, scanning electron micrographs, scanning tunneling microscopy images, and Auger electron spectra. Further details of the instrumentation used for insulator measurements and representative measurements of insulating spacecraft materials are provided in other Spacecraft Charging Conference presentations. The NASA Space Environments and Effects Program, the Air Force Office of Scientific Research, the Boeing Corporation, NASA Graduate Research Fellowships, and the NASA Rocky Mountain Space Grant Consortium have provided support.

Properties of 83mKr conversion electrons and their use in the KATRIN experiment

NASA Astrophysics Data System (ADS)

Vénos, D.; Sentkerestiová, J.; Dragoun, O.; Slezák, M.; Ryšavý, M.; Špalek, A.

2018-02-01

The gaseous 83mKr will be used as a source of monoenergetic conversion electrons for systematic studies and calibration of the energy scale in the KArlsruhe TRItium Neutrino experiment (KATRIN). Using all existing experimental data the adopted values of the electron binding energies for free krypton were established and the basic conversion electron properties in 83mKr decay were compiled. Modes of the measurements with gaseous 83mKr were suggested for KATRIN.

Structural, electronic and thermal properties of super hard ternary boride, WAlB

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-04-01

A first principle study of the structural, electronic and thermal properties of Tungsten Aluminum Boride (WAlB) using full-potential linearized augmented plane wave (FP-LAPW) in the frame work of density function theory (DFT) have been calculated. The calculated equilibrium structural parameters are in excellent agreement with available experimental results. The calculated electronic band structure reveals that WAlB is metallic in nature. The quasi-harmonic Debye model is applied to study of the temperature and pressure effect on volume, Debye temperature, thermal expansion coefficient and specific heat at constant volume and constant pressure. To the best of our knowledge theoretical investigation of these properties of WAlB is reported for the first time.

Lithium halide monolayers: Structural, electronic and optical properties by first principles study

NASA Astrophysics Data System (ADS)

Safari, Mandana; Maskaneh, Pegah; Moghadam, Atousa Dashti; Jalilian, Jaafar

2016-09-01

Using first principle study, we investigate the structural, electronic and optical properties of lithium halide monolayers (LiF, LiCl, LiBr). In contrast to graphene and other graphene-like structures that form hexagonal rings in plane, these compounds can form and stabilize in cubic shape interestingly. The type of band structure in these insulators is identified as indirect type and ionic nature of their bonds are illustrated as well. The optical properties demonstrate extremely transparent feature for them as a result of wide band gap in the visible range; also their electron transitions are indicated for achieving a better vision on the absorption mechanism in these kinds of monolayers.

Electronic Properties of Synthetic Shrimp Pathogens-derived DNA Schottky Diodes.

PubMed

Rizan, Nastaran; Yew, Chan Yen; Niknam, Maryam Rajabpour; Krishnasamy, Jegenathan; Bhassu, Subha; Hong, Goh Zee; Devadas, Sridevi; Din, Mohamed Shariff Mohd; Tajuddin, Hairul Anuar; Othman, Rofina Yasmin; Phang, Siew Moi; Iwamoto, Mitsumasa; Periasamy, Vengadesh

2018-01-17

The exciting discovery of the semiconducting-like properties of deoxyribonucleic acid (DNA) and its potential applications in molecular genetics and diagnostics in recent times has resulted in a paradigm shift in biophysics research. Recent studies in our laboratory provide a platform towards detecting charge transfer mechanism and understanding the electronic properties of DNA based on the sequence-specific electronic response, which can be applied as an alternative to identify or detect DNA. In this study, we demonstrate a novel method for identification of DNA from different shrimp viruses and bacteria using electronic properties of DNA obtained from both negative and positive bias regions in current-voltage (I-V) profiles. Characteristic electronic properties were calculated and used for quantification and further understanding in the identification process. Aquaculture in shrimp industry is a fast-growing food sector throughout the world. However, shrimp culture in many Asian countries faced a huge economic loss due to disease outbreaks. Scientists have been using specific established methods for detecting shrimp infection, but those methods do have their significant drawbacks due to many inherent factors. As such, we believe that this simple, rapid, sensitive and cost-effective tool can be used for detection and identification of DNA from different shrimp viruses and bacteria.

Structures, mechanical properties, equations of state, and electronic properties of β-HMX under hydrostatic pressures: a DFT-D2 study.

PubMed

Peng, Qing; Rahul; Wang, Guangyu; Liu, Gui-Rong; De, Suvranu

2014-10-07

We report the hydrostatic compression studies of the β-polymorph of a cyclotetramethylene tetranitramine (HMX) energetic molecular crystal using DFT-D2, a first-principles calculation based on density functional theory (DFT) with van der Waals (vdW) corrections. The molecular structure, mechanical properties, electronic properties, and equations of state of β-HMX are investigated. For the first time, we predict the elastic constants of β-HMX using DFT-D2 studies. The equations of state under hydrostatic compression are studied for pressures up to 100 GPa. We found that the N-N bonds along the minor axis are responsible for the sensitivity of β-HMX. The analysis of the charge distribution shows that the electronic charge is transferred from hydrogen atoms to nitro groups with the amount of 0.131 and 0.064e for the nitro groups along the minor axis and major axis, respectively, when pressure changes from 0 GPa to 100 GPa. The electronic energy band gap changes from direct at a pressure of 0 GPa to indirect at a pressure of 50 GPa and higher. The band gap decreases with respect to an increase in pressure, implying that the impact sensitivity increases with compression. Our study suggests that the van der Waals interactions are critically important in modeling the mechanical properties of this molecular crystal.

Electron dynamics surrounding the X line in asymmetric magnetic reconnection

NASA Astrophysics Data System (ADS)

Zenitani, S.; Hasegawa, H.; Nagai, T.

2017-12-01

Electron dynamics surrounding the X line in magnetopause-type asymmetric reconnection is investigated using a two-dimensional particle-in-cell simulation. We study electron properties of three characteristic regions in the vicinity of the X line. The fluid properties, velocity distribution functions (VDFs), and orbits are studied and cross-compared. On the magnetospheric side of the X line, the normal electric field enhances the electron meandering motion from the magnetosheath side. The motion leads to a crescent-shaped component in the electron VDF, in agreement with recent studies. On the magnetosheath side of the X line, the magnetic field line is so stretched in the third dimension that its curvature radius is comparable with typical electron Larmor radius. The electron motion becomes nonadiabatic, and therefore the electron idealness is no longer expected to hold. Around the middle of the outflow regions, the electron nonidealness is coincident with the region of the nonadiabatic motion. Finally, we introduce a finite-time mixing fraction (FTMF) to evaluate electron mixing. The FTMF marks the magnetospheric side of the X line, where the nonideal energy dissipation occurs.

Experimental Characterization of Electron Beam Welded SAE 5137H Thick Steel Plate

NASA Astrophysics Data System (ADS)

Kattire, Prakash; Bhawar, Valmik; Thakare, Sandeep; Patil, Sachin; Mane, Santosh; Singh, Rajkumar, Dr.

2017-09-01

Electron beam welding is known for its narrow weld zone with high depth to width ratio, less heat affected zone, less distortion and contamination. Electron beam welding is fusion welding process, where high velocity electrons impinge on material joint to be welded and kinetic energy of this electron is transformed into heat upon impact to fuse the material. In the present work electron beam welding of 60 mm thick SAE 5137H steel is studied. Mechanical and metallurgical properties of electron beam welded joint of SAE 5137H were evaluated. Mechanical properties are analysed by tensile, impact and hardness test. Metallurgical properties are investigated through optical and scanning electron microscope. The hardness traverse across weld zone shows HV 370-380, about 18% increase in the tensile strength and very low toughness of weld joint compared to parent metal. Microstructural observation shows equiaxed dendrite in the fusion zone and partial grain refinement was found in the HAZ.

Understanding the bond-energy, hardness, and adhesive force from the phase diagram via the electron work function

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

Lu, Hao; Huang, Xiaochen; Li, Dongyang, E-mail: dongyang.li@ualberta.ca

2014-11-07

Properties of metallic materials are intrinsically determined by their electron behavior. However, relevant theoretical treatment involving quantum mechanics is complicated and difficult to be applied in materials design. Electron work function (EWF) has been demonstrated to be a simple but fundamental parameter which well correlates properties of materials with their electron behavior and could thus be used to predict material properties from the aspect of electron activities in a relatively easy manner. In this article, we propose a method to extract the electron work functions of binary solid solutions or alloys from their phase diagrams and use this simple approachmore » to predict their mechanical strength and surface properties, such as adhesion. Two alloys, Fe-Ni and Cu-Zn, are used as samples for the study. EWFs extracted from phase diagrams show same trends as experimentally observed ones, based on which hardness and surface adhesive force of the alloys are predicted. This new methodology provides an alternative approach to predict material properties based on the work function, which is extractable from the phase diagram. This work may also help maximize the power of phase diagram for materials design and development.« less

Effects of increasing number of rings on the ion sensing ability of CdSe quantum dots: a theoretical study

NASA Astrophysics Data System (ADS)

Malik, Pragati; Kakkar, Rita

2018-04-01

A computational study on the structural and electronic properties of a special class of artificial atoms, known as quantum dots, has been carried out. These are semiconductors with unique optical and electronic properties and have been widely used in various applications, such as bio-sensing, bio-imaging, and so on. We have considered quantum dots belonging to II-VI types of semiconductors, due to their wide band gap, possession of large exciton binding energies and unique optical and electronic properties. We have studied their applications as chemical ion sensors by beginning with the study of the ion sensing ability of (CdSe) n ( n = 3, 6, 9 which are in the size range of 0.24, 0.49, 0.74 nm, respectively) quantum dots for cations of the zinc triad, namely Zn2+, Cd2+, Hg2+, and various anions of biological and environmental importance, and studied the effect of increasing number of rings on their ion sensing ability. The various structural, electronic, and optical properties, their interaction energies, and charge transfer on interaction with metal ions and anions have been calculated and reported. Our studies indicate that the CdSe quantum dots can be employed as sensors for both divalent cations and anions, but they can sense cations better than anions.

NLOphoric multichromophoric auxiliary methoxy aided triphenylamine D-π-A chromophores - Spectroscopic and computational studies

NASA Astrophysics Data System (ADS)

Erande, Yogesh; Kothavale, Shantaram; Sreenath, Mavila C.; Chitrambalam, Subramaniyan; Joe, Isaac H.; Sekar, Nagaiyan

2017-11-01

Molecules containing methoxy supported triphenylamine as strong electron-donor and dicyanovinyl as electron-acceptor groups interacting via isophorone as a configurationally locked polyene π-conjugated bridge are studied for their nonlinear optical properties. The photophysical study of examined chromophores in non-polar and polar solvents suggest that they exhibit strong emission solvatochromism and significant charge transfer characteristics supported by Lippert-Mataga plots and Generalised Mulliken Hush analysis. Linear and nonlinear optical properties as well as electronic properties measured by spectroscopic methods and cyclic voltametry and supported by DFT calculation were used to elucidate the structure property relationships. All three chromophores exhibit very high thermal stabilities with the decomposition temperatures higher than 340°C. The vibrational motions play very important role in determining the overall NLO response styryl chromophores which was established by DFT study. Dye 3 with maximum nonlinear optical susceptibility among three D-π-A systems proves that the multibranched push-pull chromophores exhibit a higher third order nonlinear susceptibility and justifies the design strategy.

Electronic transport properties of nanostructured MnSi-films

NASA Astrophysics Data System (ADS)

Schroeter, D.; Steinki, N.; Scarioni, A. Fernández; Schumacher, H. W.; Süllow, S.; Menzel, D.

2018-05-01

MnSi, which crystallizes in the cubic B20 structure, shows intriguing magnetic properties involving the existence of skyrmions in the magnetic phase diagram. Bulk MnSi has been intensively investigated and thoroughly characterized, in contrast to MnSi thin film, which exhibits widely varying properties in particular with respect to electronic transport. In this situation, we have set out to reinvestigate the transport properties in MnSi thin films by means of studying nanostructure samples. In particular, Hall geometry nanostructures were produced to determine the intrinsic transport properties.

Correlation between morphology, electron band structure, and resistivity of Pb atomic chains on the Si(5 5 3)-Au surface

NASA Astrophysics Data System (ADS)

Jałochowski, M.; Kwapiński, T.; Łukasik, P.; Nita, P.; Kopciuszyński, M.

2016-07-01

Structural and electron transport properties of multiple Pb atomic chains fabricated on the Si(5 5 3)-Au surface are investigated using scanning tunneling spectroscopy, reflection high electron energy diffraction, angular resolved photoemission electron spectroscopy and in situ electrical resistance. The study shows that Pb atomic chains growth modulates the electron band structure of pristine Si(5 5 3)-Au surface and hence changes its sheet resistivity. Strong correlation between chains morphology, electron band structure and electron transport properties is found. To explain experimental findings a theoretical tight-binding model of multiple atomic chains interacting on effective substrate is proposed.

Structure and Electronic Properties of Interface-Confined Oxide Nanostructures

DOE PAGES

Liu, Yun; Ning, Yanxiao; Yu, Liang; ...

2017-09-16

The controlled fabrication of nanostructures has often made use of a substrate template to mediate and control the growth kinetics. Electronic substrate-mediated interactions have been demonstrated to guide the assembly of organic molecules or the nucleation of metal atoms but usually at cryogenic temperatures, where the diffusion has been limited. Combining STM, STS, and DFT studies, we report that the strong electronic interaction between transition metals and oxides could indeed govern the growth of low-dimensional oxide nanostructures. As a demonstration, a series of FeO triangles, which are of the same structure and electronic properties but with different sizes (side lengthmore » >3 nm), are synthesized on Pt(111). The strong interfacial interaction confines the growth of FeO nanostructures, leading to a discrete size distribution and a uniform step structure. Given the same interfacial configuration, as-grown FeO nanostructures not only expose identical edge/surface structure but also exhibit the same electronic properties, as manifested by the local density of states and local work functions. We expect the interfacial confinement effect can be generally applied to control the growth of oxide nanostructures on transition metal surfaces. These oxide nanostructures of the same structure and electronic properties are excellent models for studies of nanoscale effects and applications.« less

Structure and Electronic Properties of Interface-Confined Oxide Nanostructures

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

Liu, Yun; Ning, Yanxiao; Yu, Liang

The controlled fabrication of nanostructures has often made use of a substrate template to mediate and control the growth kinetics. Electronic substrate-mediated interactions have been demonstrated to guide the assembly of organic molecules or the nucleation of metal atoms but usually at cryogenic temperatures, where the diffusion has been limited. Combining STM, STS, and DFT studies, we report that the strong electronic interaction between transition metals and oxides could indeed govern the growth of low-dimensional oxide nanostructures. As a demonstration, a series of FeO triangles, which are of the same structure and electronic properties but with different sizes (side lengthmore » >3 nm), are synthesized on Pt(111). The strong interfacial interaction confines the growth of FeO nanostructures, leading to a discrete size distribution and a uniform step structure. Given the same interfacial configuration, as-grown FeO nanostructures not only expose identical edge/surface structure but also exhibit the same electronic properties, as manifested by the local density of states and local work functions. We expect the interfacial confinement effect can be generally applied to control the growth of oxide nanostructures on transition metal surfaces. These oxide nanostructures of the same structure and electronic properties are excellent models for studies of nanoscale effects and applications.« less

A theoretical study of structural and electronic properties of pentacene/Al(100) interface.

PubMed

Saranya, G; Nair, Shiny; Natarajan, V; Kolandaivel, P; Senthilkumar, K

2012-09-01

The first principle calculations within the framework of density functional theory have been performed for the pentacene molecule deposited on the aluminum Al(100) substrate to study the structural and electronic properties of the pentacene/Al(100) interface. The most stable configuration was found at bridge site with 45° rotation of the pentacene molecule on Al(100) surface with a vertical distance of 3.4 Å within LDA and 3.8 Å within GGA functionals. The calculated adsorption energy reveals that the adsorption of pentacene molecule on Al(100) surface is physisorption. For the stable adsorption geometry the electronic properties such as density of states (DOS), partial density of states (PDOS), Mulliken population analysis and Schottky barrier height are studied. The analysis of atomic charge, DOS and PDOS show that the charge is transferred from the Al(100) surface to pentacene molecule, and the transferred charge is about -0.05 electrons. For the adsorbed system, the calculated Schottky barrier height for hole and electron transport is 0.27 and 1.55 eV, respectively. Copyright © 2012 Elsevier Inc. All rights reserved.

An ab initio electronic transport database for inorganic materials.

PubMed

Ricci, Francesco; Chen, Wei; Aydemir, Umut; Snyder, G Jeffrey; Rignanese, Gian-Marco; Jain, Anubhav; Hautier, Geoffroy

2017-07-04

Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material's band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present the workflow to generate the data, the data validation procedure, and the database structure. Our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.

Metal-nonmetal oscillations in doped blue phosphorene: a first-principles study

NASA Astrophysics Data System (ADS)

Li, Hui; Zhang, Liwei; Cai, Xiaolin; Li, Xiaohua; Wang, Baoji; Yu, Weiyang; Zhao, Ruiqi

2018-05-01

Based on density functional theory (DFT), we have systematically investigated the geometry structure and electronic properties of group IIIA, IVA, VA, and VIA atoms doped blue phosphorene, such as B‑, C‑, N‑, O‑, Al‑, Si- and S-doped blue phosphorene systems. We find that the electronic properties of blue phosphorene are drastically modified by the number of valence electrons in dopant atoms. An intriguing general rule of metal-nonmetal oscillations have been obtained that the dopant atoms from even group, such as IVA and VIA, lead to metal properties, while dopant atoms from odd group, such as IIIA and VA, give rise to semiconductor properties, which is different from traditional n or p doping effect in bulk case. This even–odd oscillating behavior is attributed to the peculiar bonding characteristics of blue phosphorene and the strong hybridization of sp orbitals between dopants and blue phosphorene. Then the underlying mechanism has been investigated with the electronic filling analysis. These results pave an intriguing way to tune the transport properties of electronic and photoelectronic devices based on blue phosphorene.

Wavefunction Properties and Electronic Band Structures of High-Mobility Semiconductor Nanosheet MoS2

NASA Astrophysics Data System (ADS)

Baik, Seung Su; Lee, Hee Sung; Im, Seongil; Choi, Hyoung Joon; Ccsaemp Team; Edl Team

2014-03-01

Molybdenum disulfide (MoS2) nanosheet is regarded as one of the most promising alternatives to the current semiconductors due to its significant band-gap and electron-mobility enhancement upon exfoliating. To elucidate such thickness-dependent properties, we have studied the electronic band structures of bulk and monolayer MoS2 by using the first-principles density-functional method as implemented in the SIESTA code. Based on the wavefunction analyses at the conduction band minimum (CBM) points, we have investigated possible origins of mobility difference between bulk and monolayer MoS2. We provide formation energies of substitutional impurities at the Mo and S sites, and discuss feasible electron sources which may induce a significant difference in the carrier lifetime. This work was supported by NRF of Korea (Grant Nos. 2009-0079462 and 2011-0018306), Nano-Material Technology Development Program (2012M3a7B4034985), and KISTI supercomputing center (Project No. KSC-2013-C3-008). Center for Computational Studies of Advanced Electronic Material Properties.

Electronic and optical properties of graphene-like InAs: An ab initio study

NASA Astrophysics Data System (ADS)

Sohrabi, Leila; Boochani, Arash; Ali Sebt, S.; Mohammad Elahi, S.

2018-03-01

The present work initially investigates structural, optical, and electronic properties of graphene-like InAs by using the full potential linear augmented plane wave method in the framework of density functional theory and is then compared with the bulk Indium Arsenide in the wurtzite phase. The lattice parameters are optimized with GGA-PBE and LDA approximations for both 2D- and 3D-InAs. In order to study the electronic properties of graphene-like InAs and bulk InAs in the wurtzite phase, the band gap is calculated by GGA-PBG and GGA-EV approximations. Moreover, optical parameters of graphene-like InAs and bulk InAs such as the real and imaginary parts of dielectric function, electron energy loss function, refractivity, extinction and absorption coefficients, and optical conductivity are investigated. Plasmonic frequencies of 2D- and 3D-InAs are also calculated by using maximum electron energy loss function and the roots of the real part of the dielectric function.

Electronic, phonon and superconducting properties of LaPtBi half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Sanyal, Sankar P.

2018-05-01

In the framework of density functional theory based on plane wave pseudopotential method and linear response technique, we have studied the electronic, phonon and superconducting properties of LaPtBi half-Heusler compound. The electronic band structure and density of states show that it is gapless semiconductor which is consistent with previous results. The positive phonon frequencies confirm the stability of this compound in cubic MgAgAs phase. Superconductivity is studied in terms of Eliashberg spectral function (α2F(ω)), electron-phonon coupling constants (λ). The value of electron-phonon coupling parameter is found to be 0.41 and the superconducting transition temperature is calculated to be 0.76 K, in excellent agreement with the experimentally reported values.

Adsorption of formaldehyde on graphene and graphyne

NASA Astrophysics Data System (ADS)

Majidi, R.; Karami, A. R.

2014-05-01

The adsorption of formaldehyde on graphene and graphyne was investigated to search high sensitivity sensors for detection of formaldehyde. We have used density functional theory to study the effect of formaldehyde on the electronic properties of graphene and graphyne. It is found that formaldehyde is physisorbed on the graphene and graphyne with small binding energy, large binding distance, and small charge transfer. The calculations also indicate that formaldehyde adsorption modifies the electronic properties of semimetallic graphene, α-graphyne, and β-graphyne and semiconducting γ-graphyne. The graphene and graphyne show semiconducting property in the presence of formaldehyde. The effect of formaldehyde on the electronic properties of graphene and graphyne suggests the potential application of these carbon nanomaterials for formaldehyde detection.

A computational study on the electronic and nonlinear optical properties of graphyne subunit

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

Bahat, Mehmet, E-mail: bahat@gazi.edu.tr; Güney, Merve Nurhan, E-mail: merveng87@gmail.com; Özbay, Akif, E-mail: aozbay@gazi.edu.tr

2016-03-25

After discovery of graphene, it has been considered as basic material for the future nanoelectronic devices. Graphyne is a two- dimensional carbon allotropes as graphene which expected that its electronic properties is potentialy superior to graphene. The compound C{sub 24}H{sub 12} (tribenzocyclyne; TBC) is a substructure of graphyne. The electronic, and nonlinear optical properties of the C{sub 24}H{sub 12} and its some fluoro derivatives were calculated. The calculated properties are electric dipole moment, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies, polarizability and first hyperpolarizability. All calculations were performed at the B3LYP/6-31+G(d,p) level.

High pressure and synchrotron radiation studies of solid state electronic instabilities

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

Pifer, J.H.; Croft, M.C.

This report discusses Eu and General Valence Instabilities; Ce Problem: L{sub 3} Spectroscopy Emphasis; Bulk Property Emphasis; Transition Metal Compound Electronic Structure; Electronic Structure-Phonon Coupling Studies; High Temperature Superconductivity and Oxide Materials; and Novel Materials Collaboration with Chemistry.

Kirstin Alberi | NREL

Science.gov Websites

basic research on the optical and electronic properties of semiconductor alloys for photovoltaic and , Berkeley in 2008, where she studied the optical and electronic properties of highly mismatched semiconductor alloys. She came to NREL as a postdoctoral researcher in the Silicon Materials and Devices group

Structure and properties of parts produced by electron-beam additive manufacturing

NASA Astrophysics Data System (ADS)

Klimenov, Vasilii; Klopotov, Anatolii; Fedorov, Vasilii; Abzaev, Yurii; Batranin, Andrey; Kurgan, Kirill; Kairalapov, Daniyar

2017-12-01

The paper deals with the study of structure, microstructure, composition and microhardness of a tube processed by electron-beam additive manufacturing using optical and scanning electron microscopy. The structure and macrodefects of a tube made of Grade2 titanium alloy is studied using the X-ray computed tomography. The principles of layer-by-layer assembly and boundaries after powder sintering are set out in this paper. It is found that the titanium alloy has two phases. Future work will involve methods to improve properties of created parts.

Electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene

NASA Astrophysics Data System (ADS)

Menezes, Marcos G.; Capaz, Rodrigo B.

2015-08-01

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz electron from the honeycomb lattice and induce a defect level near the Fermi energy. However, a vacancy also leaves unpaired σ electrons on the lattice, which lead to important structural differences and also contribute to magnetism. We explore both ABA and ABC stackings and compare properties such as formation energies, magnetic moments, spin density and the local density of states (LDOS) of the defect levels. These properties show a strong sensitivity to the layer in which the defect is placed and smaller sensitivities to sublattice placing and stacking type. Finally, for the ABC trilayer, we also study how these states behave in the presence of an external field, which opens a tunable gap in the band structure of the non-defective system. The pz defect states show a strong hybridization with band states as the field increases, with reduction and eventually loss of magnetization, and a non-magnetic, midgap-like state is found when the defect is at the middle layer.

Electronic and Structural Properties of Vacancies and Hydrogen Adsorbates on Trilayer Graphene

NASA Astrophysics Data System (ADS)

Menezes, Marcos; Capaz, Rodrigo

2015-03-01

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz electron from the honeycomb lattice and induce a defect level near the Fermi energy. However, a vacancy also leaves unpaired σ electrons on the lattice, which lead to important structural differences and also contribute to magnetism. We explore both ABA and ABC stackings and compare properties such as formation energies, magnetic moments, spin density and the local density of states (LDOS) of the defect levels. These properties show a strong sensitivity to the layer in which the defect is placed and smaller sensitivities to sublattice placing and stacking type. Finally, for the ABC trilayer, we also study how these states behave in the presence of an external electrical field, which opens a tunable gap in the band structure of the non-defective system. The pz defect states show a strong hybridization with band states as the field increases, with reduction and eventually loss of magnetization, and a non-magnetic, midgap-like state is found when the defect is at the middle layer.

Electronic Interfacial Effects in Epitaxial Heterostructures based on LaMnO3.

NASA Astrophysics Data System (ADS)

Christen, Hans M.; Varela, M.; Lee, H. N.; Kim, D. H.; Chisholm, M. F.; Cantoni, C.; Petit, L.; Schulthess, T. C.; Lowndes, D. H.

2006-03-01

Studies of chemically abrupt interfaces provide an ideal platform to study the effects of discontinuities and asymmetries of the electronic configuration on the transport and magnetic properties of complex oxides. In addition, the behavior of complex materials near interfaces plays the most crucial role not only in devices and nanostructures but also in complex structures in the form of composites and superlattices, including artificial multiferroics. Interfaces in the ABO3 perovskite system are particularly attractive because structurally similar oxides with fundamentally different physical properties can be integrated epitaxially. To explore the electronic effects at interfaces and to probe the physical properties that result from local electronic changes, we have synthesized structures containing LaMnO3 and insulating perovskites using pulsed laser deposition. The local electron energy loss spectroscopy (EELS) capability of a scanning transmission electron microscope (STEM) is used to probe the electronic configuration in the LaMnO3 films as a function of the distance from the interfaces. The results are compared to macroscopic measurements and theoretical predictions. Research sponsored by the U.S. Department of Energy under contract DE-AC05-00OR22725 with the Oak Ridge National Laboratory, managed by UT-Battelle, LLC.

Investigation of the electronic, magnetic and optical properties of {\\sf Co}_{\\sf 2}{\\sf CrZ} (Z = Si, Ge) under pressure—a density functional theory study

NASA Astrophysics Data System (ADS)

Seema, K.; Kumar, Ranjan

2014-01-01

The structural, electronic, magnetic and optical properties of Co-based Heusler compounds, Co2CrZ (Z = Si, Ge), are studied using first-principle density functional theory. The calculations are performed within the generalized gradient approximation. Our calculated structural parameters at 0 GPa agree well with previous available results. The calculated magnetic moment agrees well with the Slater-Pauling (SP) rule. We have studied the effect of pressure on the electronic and magnetic properties of Co2CrSi and Co2CrGe. With an increase in applied pressure, a decrease in cell volume is observed. Under application of external pressure, the valence band and conduction band are shifted downward which leads to a modification of electronic structure. There exists an indirect band gap along Γ-X for both the alloys. Co2CrSi and Co2CrGe retain 100% spin polarization up to 60 and 50 GPa, respectively. The local magnetic moments of the Co and Si (Ge) atoms increase with an increase in pressure whereas the local magnetic moment of the Cr atom decreases. In addition, the optical properties such as dielectric function, absorption spectra, optical conductivity and energy loss function of these alloys have also been investigated. To our knowledge this is the first theoretical prediction of the pressure dependence of the structural, electronic, magnetic and optical properties of Co2CrSi and Co2CrGe.

Electron-phonon coupling in graphene placed between magnetic Li and Si layers on cobalt

NASA Astrophysics Data System (ADS)

Usachov, Dmitry Yu.; Fedorov, Alexander V.; Vilkov, Oleg Yu.; Ogorodnikov, Ilya I.; Kuznetsov, Mikhail V.; Grüneis, Alexander; Laubschat, Clemens; Vyalikh, Denis V.

2018-02-01

Using angle-resolved photoemission spectroscopy (ARPES), we study the electronic structure and electron-phonon coupling in a Li-doped graphene monolayer decoupled from the Co(0001) substrate by intercalation of silicon. Based on the photoelectron diffraction measurements, we disclose the structural properties of the Si/Co interface. Our density functional theory calculations demonstrate that in the studied Li/graphene/Si/Co system the magnetism of Co substrate induces notable magnetic moments on Li and Si atoms. At the same time graphene remains almost nonmagnetic and clamped between two magnetically active atomic layers with antiparallel magnetizations. ARPES maps of the graphene Fermi surface reveal strong electron doping, which may lead to superconductivity mediated by electron-phonon coupling (EPC). Analysis of the spectral function of photoelectrons reveals apparent anisotropy of EPC in the k space. These properties make the studied system tempting for studying the relation between superconductivity and magnetism in two-dimensional materials.

A Study of the Surface Structure of Polymorphic Graphene and Other Two-Dimensional Materials for Use in Novel Electronics and Organic Photovoltaics

NASA Astrophysics Data System (ADS)

Grady, Maxwell

For some time there has been interest in the fundamental physical properties of low- dimensional material systems. The discovery of graphene as a stable two-dimensional form of solid carbon lead to an exponential increase in research in two-dimensional and other re- duced dimensional systems. It is now known that there is a wide range of materials which are stable in two-dimensional form. These materials span a large configuration space of struc- tural, mechanical, and electronic properties, which results in the potential to create novel electronic devices from nano-scale heterostructures with exactly tailored device properties. Understanding the material properties at the nanoscale level requires specialized tools to probe materials with atomic precision. Here I present the growth and analysis of a novel graphene-ruthenium system which exhibits unique polymorphism in its surface structure, hereby referred to as polymorphic graphene. Scanning Tunneling Microscopy (STM) investigations of the polymorphic graphene surface reveal a periodically rippled structure with a vast array of domains, each exhibiting xvia unique moire period. The majority of moire domains found in this polymorphic graphene system are previously unreported in past studies of the structure of graphene on ruthenium. To better understand many of the structural properties of this system, characterization methods beyond those available at the UNH surface science lab are employed. Further investigation using Low Energy Electron Microscopy (LEEM) has been carried out at Sandia National Laboratory's Center for Integrated Nanotechnology and the Brookhaven National Laboratory Center for Functional Nanomaterials. To aid in analysis of the LEEM data, I have developed an open source software package to automate extraction of electron reflectivity curves from real space and reciprocal space data sets. This software has been used in the study of numerous other two-dimensional materials beyond graphene. When combined with computational modeling, the analysis of electron I(V) curves presents a method to quantify structural parameters in a material with angstrom level precision. While many materials studied in this thesis offer unique electronic properties, my work focuses primarily on their structural aspects, as well as the instrumentation required to characterize the structure with ultra high resolution.

Electron irradiation induced effects on the physico-chemical properties of L-Arginine Maleate Dihydrate (LAMD) single crystals

NASA Astrophysics Data System (ADS)

Thomas, Prince; Dhole, S. D.; Joseph, Ginson P.

2018-07-01

Single crystals of L-Arginine Maleate Dihydrate (LAMD) have been synthesized by slow solvent evaporation technique and irradiated with 6 MeV electrons at fluences of 0.5 ×1015e /cm2 , 1.0 ×1015e /cm2 and 1.5 ×1015e /cm2 . The Powder X-ray Diffraction (PXRD) studies showed that the intensity of the diffraction peaks of the Electron Beam (EB) irradiated crystals decreases with irradiation fluence. The electron irradiation induced effects on the optical parameters such as cut-off wavelength, band gap, Urbach energy and refractive index have been studied and the results are tabulated. The electronic parameters such as valence electron plasma energy, ℏωp , Penn gap, Ep , Fermi energy, EF and Electronic polarizability, α for pure and irradiated LAMD crystals are calculated. The electrical and thermal properties of the pure and irradiated LAMD crystals are also investigated.

Engineering the electronic structure of graphene superlattices via Fermi velocity modulation

NASA Astrophysics Data System (ADS)

Lima, Jonas R. F.

2017-01-01

Graphene superlattices have attracted much research interest in the last years, since it is possible to manipulate the electronic properties of graphene in these structures. It has been verified that extra Dirac points appear in the electronic structure of the system. The electronic structure in the vicinity of these points has been studied for a gapless and gapped graphene superlattice and for a graphene superlattice with a spatially modulated energy gap. In each case a different behavior was obtained. In this work we show that via Fermi velocity engineering it is possible to tune the electronic properties of a graphene superlattice to match all the previous cases studied. We also obtained new features of the system never observed before, reveling that the electronic structure of graphene is very sensitive to the modulation of the Fermi velocity. The results obtained here are relevant for the development of novel graphene-based electronic devices.

Search for magnetism in transition metal atoms doped tetragonal graphene: A DFT approach

NASA Astrophysics Data System (ADS)

Chowdhury, Suman; Majumdar, Arnab; Jana, Debnarayan

2017-11-01

The discovery of different two-dimensional (2D) materials both theoretically and experimentally, can change the scenario of the current electronic industry because of their intriguing properties. Among the 2D materials, the first one which was discovered experimentally was graphene. In this work we have studied the electronic and magnetic properties of a new allotrope of disordered graphene, which is not hexagonal, rather possesses tetragonal symmetry known as T-graphene (TG). Density functional theory (DFT) has been thoroughly employed to study the relevant electronic properties. In previous works, it has been reported that pristine TG is non-magnetic. It is also known that, introducing transition metal (TM) atoms is a feasible way to control the electronic and magnetic properties. Here we have reported the relevant properties of four TM atoms i.e. Sc, V, Cr and Mn doped TG. From the defect formation energy study, it has been noticed that all the structures are endothermic in nature. For each case, we have found appreciable amount of magnetic moment. With increasing atomic weight of the dopant atom, the magnitude of the magnetic moment also increases. We have tried to explain this magnetic ordering with the help of spin-polarized partial density of states (PDOS). Controlling spin degrees of freedom is important for building spintronic devices. From that point of view, we hope this study will be useful to build TG based spintronic devices.

Electron anions and the glass transition temperature.

PubMed

Johnson, Lewis E; Sushko, Peter V; Tomota, Yudai; Hosono, Hideo

2016-09-06

Properties of glasses are typically controlled by judicious selection of the glass-forming and glass-modifying constituents. Through an experimental and computational study of the crystalline, molten, and amorphous [Ca12Al14O32](2+) ⋅ (e(-))2, we demonstrate that electron anions in this system behave as glass modifiers that strongly affect solidification dynamics, the glass transition temperature, and spectroscopic properties of the resultant amorphous material. The concentration of such electron anions is a consequential control parameter: It invokes materials evolution pathways and properties not available in conventional glasses, which opens a unique avenue in rational materials design.

Structural and electronic properties of GaAs and GaP semiconductors

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

Rani, Anita; Kumar, Ranjan

2015-05-15

The Structural and Electronic properties of Zinc Blende phase of GaAs and GaP compounds are studied using self consistent SIESTA-code, pseudopotentials and Density Functional Theory (DFT) in Local Density Approximation (LDA). The Lattice Constant, Equillibrium Volume, Cohesive Energy per pair, Compressibility and Band Gap are calculated. The band gaps calcultated with DFT using LDA is smaller than the experimental values. The P-V data fitted to third order Birch Murnaghan equation of state provide the Bulk Modulus and its pressure derivatives. Our Structural and Electronic properties estimations are in agreement with available experimental and theoretical data.

Effects of high energy radiation on the mechanical properties of epoxy-graphite fiber reinforced composites

NASA Technical Reports Server (NTRS)

Fornes, R. E.; Gilbert, R. D.; Memory, J. D.

1985-01-01

In an effort to elucidate the changes in molecular structural and mechanical properties of epoxy/graphite fiber composites upon exposure to ionizing radiation in a simulated space environment, spectroscopic and surface properties of tetraglycidyl-4,4'-diamino diphenyl methane (TGDDM) red with diamino diphenyl sulfone (DDS) and T-300 graphite fiber were investigated following exposure to ionizing radiation. Cobalt-60 gamma radiation and 1/2 MeV electrons were used as radiation sources. The system was studied using electron spin resonance (ESR) spectroscopy, infrared absorption spectroscopy, contact angle measurements, and electron spectroscopy for chemical analysis.

Electron anions and the glass transition temperature

DOE PAGES

Johnson, Lewis E.; Sushko, Peter V.; Tomota, Yudai; ...

2016-08-24

Properties of glasses are typically controlled by judicious selection of the glass-forming and glass-modifying constituents. Through an experimental and computational study of the crystalline, molten, and amorphous [Ca 12Al 14O 32] 2+ ∙ (e –) 2, we demonstrate that electron anions in this system behave as glass-modifiers that strongly affect solidification dynamics, the glass transition temperature, and spectroscopic properties of the resultant amorphous material. Concentration of such electron anions is a consequential control parameter: it invokes materials evolution pathways and properties not available in conventional glasses, which opens a new avenue in rational materials design.

DFT/TDDFT investigation on the photophysical properties of a series of phosphorescent cyclometalated complexes based on the benchmark complex FIrpic

NASA Astrophysics Data System (ADS)

Han, Deming; Gong, Ping; Lv, Shuhui; Zhao, Lihui; Zhao, Henan

2018-05-01

The photophysical properties of four Ir(III) complexes have been investigated by means of the density functional theory/time-dependent density functional theory (DFT/TDDFT). The effect of the electron-withdrawing and electron-donating substituents on charge injection, transport, absorption and phosphorescent properties has been studied. The theoretical calculation shows that the lowest-lying singlet absorptions for complexes 1-4 are located at 387, 385, 418 and 386 nm, respectively. For 1-4, the phosphorescence at 465, 485, 494 and 478 nm is mainly attributed to the LUMO → HOMO and LUMO → HOMO-1 transition configurations characteristics. In addition, ionisation potential (IP), electron affinities (EAs) and reorganisation energy have been investigated to evaluate the charge transfer and balance properties between hole and electron. The balance of the reorganisation energies for complex 3 is better than others. The difference between hole transport and electron transport for complex 3 is the smallest among these complexes, which is beneficial to achieve the hole and electron transfer balance in emitting layer.

First principles study of the structural, electronic, and transport properties of triarylamine-based nanowires

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

Akande, Akinlolu, E-mail: akandea@tcd.ie; Bhattacharya, Sandip; Cathcart, Thomas

2014-02-21

We investigate with state of the art density functional theory the structural, electronic, and transport properties of a class of recently synthesized nanostructures based on triarylamine derivatives. First, we consider the single molecule precursors in the gas phase and calculate their static properties, namely (i) the geometrical structure of the neutral and cationic ions, (ii) the electronic structure of the frontier molecular orbitals, and (iii) the ionization potential, hole extraction potential, and internal reorganization energy. This initial study does not evidence any direct correlation between the properties of the individual molecules and their tendency to self-assembly. Subsequently, we investigate themore » charge transport characteristics of the triarylamine derivatives nanowires, by using Marcus theory. For one derivative we further construct an effective Hamiltonian including intermolecular vibrations and evaluate the mobility from the Kubo formula implemented with Monte Carlo sampling. These two methods, valid respectively in the sequential hopping and polaronic band limit, give us values for the room-temperature mobility in the range 0.1–12 cm{sup 2}/Vs. Such estimate confirms the superior transport properties of triarylamine-based nanowires, and make them an attracting materials platform for organic electronics.« less

Dynamic defect correlations dominate activated electronic transport in SrTiO3

PubMed Central

Snijders, Paul C.; Şen, Cengiz; McConnell, Michael P.; Ma, Ying-Zhong; May, Andrew F.; Herklotz, Andreas; Wong, Anthony T.; Ward, T. Zac

2016-01-01

Strontium titanate (SrTiO3, STO) is a critically important material for the study of emergent electronic phases in complex oxides, as well as for the development of applications based on their heterostructures. Despite the large body of knowledge on STO, there are still many uncertainties regarding the role of defects in the properties of STO, including their influence on ferroelectricity in bulk STO and ferromagnetism in STO-based heterostructures. We present a detailed analysis of the decay of persistent photoconductivity in STO single crystals with defect concentrations that are relatively low but significantly affect their electronic properties. The results show that photo-activated electron transport cannot be described by a superposition of the properties due to independent point defects as current models suggest but is, instead, governed by defect complexes that interact through dynamic correlations. These results emphasize the importance of defect correlations for activated electronic transport properties of semiconducting and insulating perovskite oxides. PMID:27443503

Tuning of electronic properties and dynamical stability of graphene oxide with different functional groups

NASA Astrophysics Data System (ADS)

Dabhi, Shweta D.; Jha, Prafulla K.

2017-09-01

The structural, electronic and vibrational properties of graphene oxide (GO) with varying proportion of epoxy and hydroxyl functional groups have been studied using density functional theory. The functional groups and oxygen density have an obvious influence on the electronic and vibrational properties. The dependence of band gap on associated functional groups and oxygen density shows a possibility of tuning the band gap of graphene by varying the functional groups as well as oxidation level. The absorption of high oxygen content in graphene leads to the gap opening and resulting in a transition from semimetal to semiconductor. Phonon dispersion curves show no imaginary frequency or no softening of any phonon mode throughout the Brillouin zone which confirms the dynamical stability of all considered GO models. Different groups and different oxygen density result into the varying characteristics of phonon modes. The computed results show good agreement with the experimental observations. Our results present interesting possibilities for engineering the electronic properties of graphene and GO and impact the fabrication of new electronics.

Dynamic defect correlations dominate activated electronic transport in SrTiO 3

DOE PAGES

Snijders, Paul C.; Sen, Cengiz; McConnell, Michael P.; ...

2016-07-22

Strontium titanate (SrTiO 3, STO) is a critically important material for the study of emergent electronic phases in complex oxides, as well as for the development of applications based on their heterostructures. Despite the large body of knowledge on STO, there are still many uncertainties regarding the role of defects in the properties of STO, including their influence on ferroelectricity in bulk STO and ferromagnetism in STO-based heterostructures. In this paper, we present a detailed analysis of the decay of persistent photoconductivity in STO single crystals with defect concentrations that are relatively low but significantly affect their electronic properties. Themore » results show that photo-activated electron transport cannot be described by a superposition of the properties due to independent point defects as current models suggest but is, instead, governed by defect complexes that interact through dynamic correlations. In conclusion, these results emphasize the importance of defect correlations for activated electronic transport properties of semiconducting and insulating perovskite oxides.« less

Absorbed dose thresholds and absorbed dose rate limitations for studies of electron radiation effects on polyetherimides

NASA Technical Reports Server (NTRS)

Long, Edward R., Jr.; Long, Sheila Ann T.; Gray, Stephanie L.; Collins, William D.

1989-01-01

The threshold values of total absorbed dose for causing changes in tensile properties of a polyetherimide film and the limitations of the absorbed dose rate for accelerated-exposure evaluation of the effects of electron radiation in geosynchronous orbit were studied. Total absorbed doses from 1 kGy to 100 MGy and absorbed dose rates from 0.01 MGy/hr to 100 MGy/hr were investigated, where 1 Gy equals 100 rads. Total doses less than 2.5 MGy did not significantly change the tensile properties of the film whereas doses higher than 2.5 MGy significantly reduced elongation-to-failure. There was no measurable effect of the dose rate on the tensile properties for accelerated electron exposures.

Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes: A comparative study

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

Singh, Ram Sevak, E-mail: singh915@gmail.com

2015-11-15

Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes (CNTs and BNNTs) is systematically studied using first principle calculations based on density functional theory. Energy band structures and density of states of optimized zigzag (5, 0), armchair (3, 3), and chiral (4, 2) structures of CNT and BNNT are calculated. Oxygen doping in zigzag CNT exhibits a reduction in metallicity with opening of band gap in near-infrared region while metallicity is enhanced in armchair and chiral CNTs. Unlike oxygen-doped CNTs, energy bands are drastically modulated in oxygen-doped zigzag and armchair BNNTs, showing the nanotubes to havemore » metallic behaviour. Furthermore, oxygen impurity in chiral BNNT induces narrowing of band gap, indicating a gradual modification of electronic band structure. This study underscores the understanding of different electronic properties induced in CNTs and BNNTs under oxygen doping, and has potential in fabrication of various nanoelectronic devices.« less

Crystal structure, electronic structure, and photoluminescent properties of SrMoO{sub 4}:Tb{sup 3+} phosphors

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

Park, Sung Wook; Moon, Byung Kee; Jeong, Jung Hyun, E-mail: jhjeong@pknu.ac.kr

2015-10-15

Highlights: • SrMoO{sub 4}:Tb{sup 3+} phosphor samples were synthesized at different temperatures. • The crystal and electronic structures, and luminescence properties were studied. • The excitation peak shifts to red with increasing the sintering temperature. • The luminescence mechanism of SrMoO{sub 4}:Tb{sup 3+} was suggested. - Abstract: The experimental and theoretical studies of the optical properties of SrMoO{sub 4}:Tb{sup 3+} phosphors were carried out. The structural, optical, and electronical properties of the phosphors were systematically studied. The phosphor samples were crystallized at different temperatures via a sol–gel method. Excitation spectra of SrMoO{sub 4}:Tb{sup 3+} powder samples exhibited gradual red shiftmore » and luminescent intensity changed with increasing the sintering temperature. Such spectral changes depend strongly on the crystallographic properties such as lattice parameters and crystallinity. The shift of the excitation spectra is mainly ascribed to the covalent bond interaction between Mo−O bonds. An energy band model was demonstrated to describe the luminescence mechanism in the material.« less

First-principles study of the effect of functional groups on polyaniline backbone

PubMed Central

Chen, X. P.; Jiang, J. K.; Liang, Q. H.; Yang, N.; Ye, H. Y.; Cai, M.; Shen, L.; Yang, D. G.; Ren, T. L.

2015-01-01

We present a first-principles density functional theory study focused on how the chemical and electronic properties of polyaniline are adjusted by introducing suitable substituents on a polymer backbone. Analyses of the obtained energy barriers, reaction energies and minimum energy paths indicate that the chemical reactivity of the polyaniline derivatives is significantly enhanced by protonic acid doping of the substituted materials. Further study of the density of states at the Fermi level, band gap, HOMO and LUMO shows that both the unprotonated and protonated states of these polyanilines are altered to different degrees depending on the functional group. We also note that changes in both the chemical and electronic properties are very sensitive to the polarity and size of the functional group. It is worth noting that these changes do not substantially alter the inherent chemical and electronic properties of polyaniline. Our results demonstrate that introducing different functional groups on a polymer backbone is an effective approach to obtain tailored conductive polymers with desirable properties while retaining their intrinsic properties, such as conductivity. PMID:26584671

IR and TPD studies of the interaction of alkenes with Cu + sites in CuNaY and CuNaX zeolites of various Cu content. The heterogeneity of Cu + sites

NASA Astrophysics Data System (ADS)

Datka, J.; Kukulska-Zajaç, E.; Kozyra, P.

2006-08-01

Cu + ions in zeolites activate organic molecules containing π electrons by π back donation, which results in a distinct weakening of multiple bonds. In this study, we followed the activation of alkenes (ethene and propene) by Cu + ions in CuY and CuX zeolites of various Cu content. We also studied the strength of bonding of alkenes to Cu + ions. IR studies have shown that there are two kinds of Cu + sites of various electron donor properties. We suppose that they could be attributed to the presence of Cu + ions of various number of oxygen atoms surrounding the cation. IR studies have shown that Cu ions introduced into Y and X zeolites in the first-order (at low Cu content) form Cu + ions of stronger electron donor properties (i.e. activate alkenes to larger extend) than Cu ions introduced in the next order (at higher Cu content). IR and TPD studies of alkenes desorption evidenced that Cu + ions of stronger electron donor properties bond alkenes stronger than less electron donor ones. It suggests that π back donation has more important contribution to the strength of bonding alkenes to cation than π donation.

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

Asha, S.; Sangappa,; Sanjeev, Ganesh, E-mail: ganeshanjeev@rediffmail.com

Radiation-induced changes in Bombyx mori silk fibroin (SF) films under electron irradiation were investigated and correlated with dose. SF films were irradiated in air at room temperature using 8 MeV electron beam in the range 0-150 kGy. Various properties of the irradiated SF films were studied using X-ray diffraction (XRD), Differential Scanning Calorimetry (DSC) and Thermogravimetric Analysis (TGA). Electron irradiation was found to induce changes in the physical and thermal properties, depending on the radiation dose.

Study of transmission function and electronic transport in one dimensional silver nanowire: Ab-initio method using density functional theory (DFT)

NASA Astrophysics Data System (ADS)

Thakur, Anil; Kashyap, Rajinder

2018-05-01

Single nanowire electrode devices have their application in variety of fields which vary from information technology to solar energy. Silver nanowires, made in an aqueous chemical reduction process, can be reacted with gold salt to create bimetallic nanowires. Silver nanowire can be used as electrodes in batteries and have many other applications. In this paper we investigated structural and electronic transport properties of Ag nanowire using density functional theory (DFT) with SIESTA code. Electronic transport properties of Ag nanowire have been studied theoretically. First of all an optimized geometry for Ag nanowire is obtained using DFT calculations, and then the transport relations are obtained using NEGF approach. SIESTA and TranSIESTA simulation codes are used in the calculations respectively. The electrodes are chosen to be the same as the central region where transport is studied, eliminating current quantization effects due to contacts and focusing the electronic transport study to the intrinsic structure of the material. By varying chemical potential in the electrode regions, an I-V curve is traced which is in agreement with the predicted behavior. Bulk properties of Ag are in agreement with experimental values which make the study of electronic and transport properties in silver nanowires interesting because they are promising materials as bridging pieces in nanoelectronics. Transmission coefficient and V-I characteristic of Ag nano wire reveals that silver nanowire can be used as an electrode device.

Semiclassical transport properties of IrGa₃: a promising thermoelectric material.

PubMed

Alvarez Quiceno, Juan Camilo; Dalpian, Gustavo; Fazzio, Adalberto; Osorio-Guillén, Jorge M

2018-01-09

IrGa3 is an intermetallic compound which is expected to be a metal, but a study on the electronic properties of this material to confirm its metallic character is not available in the literature. In this work, we report for the first time a first-principles Density Functional Theory and semiclassical Boltzmann theory study of the structural, electronic and transport properties of this material. The inclusion of the spin-orbit coupling term is crucial to calculate accurately the electronic properties of this compound. We have established that IrGa3 is an indirect semiconductor with a narrow gap of 0.07 eV. From semiclassical Boltzmann transport theory, it is inferred that this material, with the appropriate hole concentration, could have a thermoelectric figure of merit at room temperature comparable to other intermetallic compounds such as FeGa3, though the transport properties of IrGa3 are highly anisotropic. . © 2018 IOP Publishing Ltd.

A comprehensive study of catalytic, morphological and electronic properties of ligand-protected gold nanoclusters using XPS, STM, XAFS, and TPD techniques

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

Wu, Qiyuan; Cen, Jiajie; Zhao, Yue

Ultra-small gold nanoclusters were synthesized via a ligand exchange method and deposited onto different TiO2 supports to study their properties. STM imaging revealed that the as-synthesized gold nanoclusters had 2-D morphology consisting of monolayers of gold atoms. In conclusion, subsequent XPS, XAFS, and CO oxidation TPD results indicated that heat treatments of gold clusters at different temperatures significantly altered their electronic and catalytic properties due to ligand deprotection and cluster agglomeration.

A comprehensive study of catalytic, morphological and electronic properties of ligand-protected gold nanoclusters using XPS, STM, XAFS, and TPD techniques

DOE PAGES

Wu, Qiyuan; Cen, Jiajie; Zhao, Yue; ...

2017-12-08

Ultra-small gold nanoclusters were synthesized via a ligand exchange method and deposited onto different TiO2 supports to study their properties. STM imaging revealed that the as-synthesized gold nanoclusters had 2-D morphology consisting of monolayers of gold atoms. In conclusion, subsequent XPS, XAFS, and CO oxidation TPD results indicated that heat treatments of gold clusters at different temperatures significantly altered their electronic and catalytic properties due to ligand deprotection and cluster agglomeration.

Electron Correlation and Tranport Properties in Nuclear Fuel Materials

NASA Astrophysics Data System (ADS)

Yin, Quan; Haule, Kristjan; Kotliar, Gabriel; Savrasov, Sergey; Pickett, Warren

2011-03-01

Using first principle LDA+DMFT method, we conduct a systematic study on the correlated electronic structures and transport properties of select actinide carbides, nitrides, and oxides, many of which are nuclear fuel materials. Our results capture the metal--insulator Mott transition within the studied systems, and the appearance of the Zhang-Rice state in uranium dioxide. More importantly, by understanding the physics underlying their transport properties, we suggest ways to improve the efficiency of currently used fuels. This work is supported by the DOE Nuclear Energy University Program, contract No. 00088708.

Defect-mediated transport and electronic irradiation effect in individual domains of CVD-grown monolayer MoS 2

DOE PAGES

Durand, Corentin; Zhang, Xiaoguang; Fowlkes, Jason; ...

2015-01-16

We study the electrical transport properties of atomically thin individual crystalline grains of MoS 2 with four-probe scanning tunneling microscopy. The monolayer MoS 2 domains are synthesized by chemical vapor deposition on SiO 2/Si substrate. Temperature dependent measurements on conductance and mobility show that transport is dominated by an electron charge trapping and thermal release process with very low carrier density and mobility. The effects of electronic irradiation are examined by exposing the film to electron beam in the scanning electron microscope in an ultrahigh vacuum environment. The irradiation process is found to significantly affect the mobility and the carriermore » density of the material, with the conductance showing a peculiar time-dependent relaxation behavior. It is suggested that the presence of defects in active MoS 2 layer and dielectric layer create charge trapping sites, and a multiple trapping and thermal release process dictates the transport and mobility characteristics. The electron beam irradiation promotes the formation of defects and impact the electrical properties of MoS 2. Finally, our study reveals the important roles of defects and the electron beam irradiation effects in the electronic properties of atomic layers of MoS 2.« less

Electron beam technology for modifying the functional properties of maize starch

NASA Astrophysics Data System (ADS)

Nemţanu, M. R.; Minea, R.; Kahraman, K.; Koksel, H.; Ng, P. K. W.; Popescu, M. I.; Mitru, E.

2007-09-01

Maize starch is a versatile biopolymer with a wide field of applications (e.g. foods, pharmaceutical products, adhesives, etc.). Nowadays there is a continuous and intensive search for new methods and techniques to modify its functional properties due to the fact that native form of starch may exhibit some disadvantages in certain applications. Radiation technology is frequently used to change the properties of different polymeric materials. Thus, the goal of the work is to discuss the application of accelerated electron beams on maize starch in the view of changing some of its functional properties. Maize starch has been irradiated with doses up to 52.15 kGy by using electron beam technology and the modifications of differential scanning calorimetry (DSC) and pasting characteristics, paste clarity, freezing and thawing stability as well as colorimetric characteristics have been investigated. The results of the study revealed that the measured properties can be modified by electron beam treatment and, therefore, this method can be an efficient and ecological alternative to obtain modified maize starch.

Interpolation of property-values between electron numbers is inconsistent with ensemble averaging

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

Miranda-Quintana, Ramón Alain; Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1; Ayers, Paul W.

2016-06-28

In this work we explore the physical foundations of models that study the variation of the ground state energy with respect to the number of electrons (E vs. N models), in terms of general grand-canonical (GC) ensemble formulations. In particular, we focus on E vs. N models that interpolate the energy between states with integer number of electrons. We show that if the interpolation of the energy corresponds to a GC ensemble, it is not differentiable. Conversely, if the interpolation is smooth, then it cannot be formulated as any GC ensemble. This proves that interpolation of electronic properties between integermore » electron numbers is inconsistent with any form of ensemble averaging. This emphasizes the role of derivative discontinuities and the critical role of a subsystem’s surroundings in determining its properties.« less

Tungsten Ditelluride: a layered semimetal.

PubMed

Lee, Chia-Hui; Silva, Eduardo Cruz; Calderin, Lazaro; Nguyen, Minh An T; Hollander, Matthew J; Bersch, Brian; Mallouk, Thomas E; Robinson, Joshua A

2015-06-12

Tungsten ditelluride (WTe2) is a transition metal dichalcogenide (TMD) with physical and electronic properties that make it attractive for a variety of electronic applications. Although WTe2 has been studied for decades, its structure and electronic properties have only recently been correctly described. We experimentally and theoretically investigate the structure, dynamics and electronic properties of WTe2, and verify that WTe2 has its minimum energy configuration in a distorted 1T structure (Td structure), which results in metallic-like transport. Our findings unambiguously confirm the metallic nature of WTe2, introduce new information about the Raman modes of Td-WTe2, and demonstrate that Td-WTe2 is readily oxidized via environmental exposure. Finally, these findings confirm that, in its thermodynamically favored Td form, the utilization of WTe2 in electronic device architectures such as field effect transistors may need to be reevaluated.

Structural and electronic properties of in-plane phase engineered WSe2: A DFT study

NASA Astrophysics Data System (ADS)

Bhart, Ankush; Kapoor, Pooja; Sharma, Munish; Sharma, Raman; Ahluwalia, P. K.

2018-04-01

We present first principal investigations on structural and electronic properties of in-plane phase engineered WSe2 with armchair type interface. The 2H and 1T phases of WSe2, joined along x-direction is a natural metal-semiconductor heterostructure and therefore shows potential for applications in 2D electronics and opto-electronics. The electronic properties transit towards metallic 1T region. No inflections across interface shows negligible mismatch strain which is unlike what has been reported for MoS2. Charge density analysis shows charge accumulation on 1T domain. This can lead to reduction of Schottky barrier heights at the metal-semiconductor junction. STM analysis confirms transition of 1T phase towards distorted 1T' structure. The present results provide essential insights for nano-devices using 2D hybrid materials.

DFT-BASED AB INITIO STUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF CESIUM BASED FLUORO-PEROVSKITE CsMF3 (M = Ca AND Sr)

NASA Astrophysics Data System (ADS)

Harmel, M.; Khachai, H.; Ameri, M.; Khenata, R.; Baki, N.; Haddou, A.; Abbar, B.; UǦUR, Ş.; Omran, S. Bin; Soyalp, F.

2012-12-01

Density functional theory (DFT) is performed to study the structural, electronic and optical properties of cubic fluoroperovskite AMF3 (A = Cs; M = Ca and Sr) compounds. The calculations are based on the total-energy calculations within the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential is treated by local density approximation (LDA) and generalized gradient approximation (GGA). The structural properties, including lattice constants, bulk modulus and their pressure derivatives are in very good agreement with the available experimental and theoretical data. The calculations of the electronic band structure, density of states and charge density reveal that compounds are both ionic insulators. The optical properties (namely: the real and the imaginary parts of the dielectric function ɛ(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 40.0 eV.

Development and Application of Explicitly Correlated Wave Function Based Methods for the Investigation of Optical Properties of Semiconductor Nanomaterials

NASA Astrophysics Data System (ADS)

Elward, Jennifer Mary

Semiconductor nanoparticles, or quantum dots (QDs), are well known to have very unique optical and electronic properties. These properties can be controlled and tailored as a function of several influential factors, including but not limited to the particle size and shape, effect of composition and heterojunction as well as the effect of ligand on the particle surface. This customizable nature leads to extensive experimental and theoretical research on the capabilities of these quantum dots for many application purposes. However, in order to be able to understand and thus further the development of these materials, one must first understand the fundamental interaction within these nanoparticles. In this thesis, I have developed a theoretical method which is called electron-hole explicitly correlated Hartee-Fock (eh-XCHF). It is a variational method for solving the electron-hole Schrodinger equation and has been used in this work to study electron-hole interaction in semiconductor quantum dots. The method was benchmarked with respect to a parabolic quantum dot system, and ground state energy and electron-hole recombination probability were computed. Both of these properties were found to be in good agreement with expected results. Upon successful benchmarking, I have applied the eh-XCHF method to study optical properties of several quantum dot systems including the effect of dot size on exciton binding energy and recombination probability in a CdSe quantum dot, the effect of shape on a CdSe quantum dot, the effect of heterojunction on a CdSe/ZnS quantum dot and the effect of quantum dot-biomolecule interaction within a CdSe-firefly Luciferase protein conjugate system. As metrics for assessing the effect of these influencers on the electron-hole interaction, the exciton binding energy, electron-hole recombination probability and the average electron-hole separation distance have been computed. These excitonic properties have been found to be strongly infuenced by the changing composition of the particle. It has also been found through this work that the explicitly correlated method performs very well when computing these properties as it provides a feasible computational route to compare to both experimental and other theoretical results.

Statistical properties of radiation from VUV and X-ray free electron laser

NASA Astrophysics Data System (ADS)

Saldin, E. L.; Schneidmiller, E. A.; Yurkov, M. V.

1998-03-01

The paper presents a comprehensive analysis of the statistical properties of the radiation from a self-amplified spontaneous emission (SASE) free electron laser operating in linear and nonlinear mode. The investigation has been performed in a one-dimensional approximation assuming the electron pulse length to be much larger than a coherence length of the radiation. The following statistical properties of the SASE FEL radiation have been studied in detail: time and spectral field correlations, distribution of the fluctuations of the instantaneous radiation power, distribution of the energy in the electron bunch, distribution of the radiation energy after the monochromator installed at the FEL amplifier exit and radiation spectrum. The linear high gain limit is studied analytically. It is shown that the radiation from a SASE FEL operating in the linear regime possesses all the features corresponding to completely chaotic polarized radiation. A detailed study of statistical properties of the radiation from a SASE FEL operating in linear and nonlinear regime has been performed by means of time-dependent simulation codes. All numerical results presented in the paper have been calculated for the 70 nm SASE FEL at the TESLA Test Facility being under construction at DESY.

A biosensor for hydrogen peroxide detection based on electronic properties of carbon nanotubes

NASA Astrophysics Data System (ADS)

Majidi, Roya

2013-01-01

Density functional theory has been used to study the effect of hydrogen peroxide on the electronic properties of single walled carbon nanotubes. The metallic and semiconducting carbon nanotubes have been considered in the presence of different number of hydrogen peroxide. The results indicate that hydrogen peroxide has no significant effect on the metallic nanotube and these nanotubes remain to be metallic. In contrast, the electronic properties of the semiconducting nanotubes are so sensitive to hydrogen peroxide. The energy band gap of these nanotubes is decreased by increasing the number of hydrogen peroxide. The electronic sensivity of the carbon nanotubes to hydrogen peroxide opens new insights into developing biosensors based on the single walled carbon nanotubes.

Electronic and Optical properties of Graphene Nanoribbons

NASA Astrophysics Data System (ADS)

Molinari, Elisa; Ferretti, Andrea; Cardoso, Claudia; Prezzi, Deborah; Ruini, Alice

Narrow graphene nanoribbons (GNRs) exhibit substantial electronic band gaps, and optical properties expected to be fundamentally different from the ones of their parent material graphene. Unlike graphene the optical response of GNRs may be tuned by the ribbon width and the directly related electronic band gap. We have addressed the optical properties of chevron-like and finite-size armchair nanoribbons by computing the fundamental and optical gap from ab initio methods. Our results are in very good agreement with the experimental values obtained by STS, ARPES, and differential reflectance spectroscopy, indicating that this computational scheme can be quantitatively predictive for electronic and optical spectroscopies of nanostructures. These study has been partly supported by the EU Centre of Excellence ''MaX - MAterials design at the eXascale''.

Effects of Mn Substitution on the Thermoelectric Properties and Thermal Excitations of the Electron-doped Perovskite Sr1-xLaxTiO3

NASA Astrophysics Data System (ADS)

Okuda, Tetsuji; Hata, Hiroto; Eto, Takahiro; Sobaru, Shogo; Oda, Ryosuke; Kaji, Hiroki; Nishina, Kousuke; Kuwahara, Hideki; Nakamura, Mitsutaka; Kajimoto, Ryoichi

2016-09-01

We studied how Mn substitution affects the thermoelectric properties and thermal excitations of the electron-doped perovskite Sr1-xLaxTiO3 by measuring its electrical and thermal transport properties, magnetization, specific heat, and inelastic neutron scattering. Slight Mn substitution with the lattice defects enhanced the Seebeck coefficient, perhaps because of coupling between itinerant electrons and localized spins or between itinerant electrons and local lattice distortion around Mn3+ ions, while it enhanced anharmonic lattice vibrations, which effectively suppressed thermal conductivity in a state of high electrical conductivity. Consequently, slight Mn substitution increased the dimensionless thermoelectric figure of merit for Sr1-xLaxTiO3 near room temperature.

Oligothiophene/graphene supramolecular ensembles managing light induced processes: preparation, characterization, and femtosecond transient absorption studies leading to charge-separation

NASA Astrophysics Data System (ADS)

Stergiou, A.; Gobeze, H. B.; Petsalakis, I. D.; Zhao, S.; Shinohara, H.; D'Souza, F.; Tagmatarchis, N.

2015-09-01

Advances in organic synthetic chemistry combined with the exceptional electronic properties of carbon allotropes, particularly graphene, is the basis used to design and fabricate novel electron donor-acceptor ensembles with desired properties for technological applications. Thiophene-based materials, which are mainly thiophene-containing polymers, are known for their notable electronic properties. In this frame moving from polymer to oligomer forms, new fundamental information would help for a better understanding of their electrochemical and photophysical properties. Furthermore, a successful combination of their electronic properties with those of graphene is a challenging goal. In this study, two oligothiophene compounds, which consist of three and nine thiophene-rings and are abbreviated 3T and 9T, respectively, were synthesized and noncovalently associated with liquid phase exfoliated few-layered graphene sheets (abbreviated eG), thus forming donor-acceptor 3T/eG and 9T/eG nanoensembes. Markedly, intra-ensemble electronic interactions between the two components in the ground and excited states were evaluated with the aid of UV-Vis and photoluminescence spectroscopy. Furthermore, redox assays revealed the one-electron oxidation of 3T accompanied by one-electron reduction due to eG in 3T/eG, whereas there were two reversible one-electron oxidations of 9T accompanied by one-electron reduction of eG9T/eG. The electrochemical band gap for the 3T/eG and 9T/eG ensembles were calculated and verified, in which the negative free-energy change for the charge-separated state of 3T/eG and 9T/eGvia the singlet excited state of 3T and 9T, respectively, were thermodynamically favorable. Finally, the results of transient pump-probe spectroscopy studies at the femtosecond time scale were supportive of charge transfer type interactions in the 3T/eG and 9T/eG ensembles. The estimated rates for intra-ensemble charge separation were found to be 9.52 × 109 s-1 and 2.2 × 1011 s-1, respectively, for 3T/eG and 9T/eG in THF, which reveal moderate to ultrafast photoinduced events in the oligothiophene/graphene supramolecular ensembles.Advances in organic synthetic chemistry combined with the exceptional electronic properties of carbon allotropes, particularly graphene, is the basis used to design and fabricate novel electron donor-acceptor ensembles with desired properties for technological applications. Thiophene-based materials, which are mainly thiophene-containing polymers, are known for their notable electronic properties. In this frame moving from polymer to oligomer forms, new fundamental information would help for a better understanding of their electrochemical and photophysical properties. Furthermore, a successful combination of their electronic properties with those of graphene is a challenging goal. In this study, two oligothiophene compounds, which consist of three and nine thiophene-rings and are abbreviated 3T and 9T, respectively, were synthesized and noncovalently associated with liquid phase exfoliated few-layered graphene sheets (abbreviated eG), thus forming donor-acceptor 3T/eG and 9T/eG nanoensembes. Markedly, intra-ensemble electronic interactions between the two components in the ground and excited states were evaluated with the aid of UV-Vis and photoluminescence spectroscopy. Furthermore, redox assays revealed the one-electron oxidation of 3T accompanied by one-electron reduction due to eG in 3T/eG, whereas there were two reversible one-electron oxidations of 9T accompanied by one-electron reduction of eG9T/eG. The electrochemical band gap for the 3T/eG and 9T/eG ensembles were calculated and verified, in which the negative free-energy change for the charge-separated state of 3T/eG and 9T/eGvia the singlet excited state of 3T and 9T, respectively, were thermodynamically favorable. Finally, the results of transient pump-probe spectroscopy studies at the femtosecond time scale were supportive of charge transfer type interactions in the 3T/eG and 9T/eG ensembles. The estimated rates for intra-ensemble charge separation were found to be 9.52 × 109 s-1 and 2.2 × 1011 s-1, respectively, for 3T/eG and 9T/eG in THF, which reveal moderate to ultrafast photoinduced events in the oligothiophene/graphene supramolecular ensembles. Electronic supplementary information (ESI) available: NMR, MS, ATR-IR, UV-Vis spectra, CV graphs, femto- and nano-second transient absorption spectra of oligothiophenes and their ensembles with exfoliated graphene. See DOI: 10.1039/c5nr04875c

Electronic properties of electron-doped [6,6]-phenyl-C61-butyric acid methyl ester and silylmethylfullerene

NASA Astrophysics Data System (ADS)

Furutani, Sho; Okada, Susumu

2017-06-01

Electronic properties of electron-doped chemically decorated C60 fullerenes, [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) and silylmethylfullerene (SIMEF), by a planar electrode were studied using density functional theory combined with the effective screening medium method to simulate the heterointerface between the chemically decorated C60 and cationic counter materials. We find that the distribution of accumulated electrons and induced electric field depend on the molecular arrangement with respect to the external electric field of the electrode. We also show that the quantum capacitance of the molecule is sensitive to molecular arrangement owing to the asymmetric distribution of the accumulated electrons.

Effects of electron beam irradiation on polyamide 12 with fiberglass reinforcement

NASA Astrophysics Data System (ADS)

Jeun, Joon-Pyo; Shin, Bum-Sik; Kim, Hyun-Bin; Nho, Young-Chang; Kang, Phil-Hyun

2010-06-01

In the present study, the effects of electron beam irradiation of polyamide 12 (PA12) with fiberglass reinforcement on the thermal and wear properties were investigated. Electron beam irradiation of PA 12 was carried out over a range of irradiation doses (100-600 kGy) in air. The gel formation in the presence of a curing agent was dependent on the radiation doses. The thermal properties of irradiated PA 12 were studied in the temperature region 50-250° C to observe the changes in the melting point with radiation dose. The dimensional stability was significantly increased by electron beam irradiation and the related crosslinking of the PA 12.

Effects of electron beam irradiation on polyamide 12 with fiberglass reinforcement

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

Jeun, Joon-Pyo; Shin, Bum-Sik; Kim, Hyun-Bin

2010-06-02

In the present study, the effects of electron beam irradiation of polyamide 12 (PA12) with fiberglass reinforcement on the thermal and wear properties were investigated. Electron beam irradiation of PA 12 was carried out over a range of irradiation doses (100-600 kGy) in air. The gel formation in the presence of a curing agent was dependent on the radiation doses. The thermal properties of irradiated PA 12 were studied in the temperature region 50-250 deg. C to observe the changes in the melting point with radiation dose. The dimensional stability was significantly increased by electron beam irradiation and the relatedmore » crosslinking of the PA 12.« less

First-principles prediction of solar radiation shielding performance for transparent windows of GdB{sub 6}

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

Xiao, Lihua, E-mail: xiaolihua@git.edu.cn; School of Materials Science and Engineering, Central South University, Changsha, Hunan 410083; Guizhou Special Functional Materials 2011 Collaborative Innovation Center, Guizhou Institute of Technology, Guiyang 550003

2016-04-28

The structural, electronic, magnetic, and optical properties of GdB{sub 6} are studied using the first-principles calculations. Calculated values for magnetic and optical properties and lattice constant are found to be consistent with previously reported experimental results. The calculated results show that GdB{sub 6} is a perfect near-infrared absorption/reflectance material that could serve as a solar radiation shielding material for windows with high visible light transmittance, similar to LaB{sub 6}, which is assigned to its plasma oscillation and a collective oscillation (volume plasmon) of carrier electrons. It was found that the magnetic 4f electrons of Gd are not relevant to themore » important optical properties of GdB{sub 6}. These theoretical studies serve as a reference for future studies.« less

An ab initio electronic transport database for inorganic materials

DOE PAGES

Ricci, Francesco; Chen, Wei; Aydemir, Umut; ...

2017-07-04

Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material’s band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present themore » workflow to generate the data, the data validation procedure, and the database structure. In conclusion, our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.« less

An ab initio electronic transport database for inorganic materials

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

Ricci, Francesco; Chen, Wei; Aydemir, Umut

Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material’s band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present themore » workflow to generate the data, the data validation procedure, and the database structure. In conclusion, our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.« less

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

Garbuio, Viviana; Pulci, Olivia; Cascella, Michele

The proton disorder in ice has a key role in several properties such as the growth mode, thermodynamical properties, and ferroelectricity. While structural phase transitions from proton disordered to proton ordered ices have been extensively studied, much less is known about their electronic and optical properties. Here, we present ab initio many body perturbation theory-based calculations of the electronic and optical properties of cubic ice at different levels of proton disorder. We compare our results with those from liquid water, that acts as an example of a fully (proton- and oxygen-)disordered system. We find that by increasing the proton disorder,more » a shrinking of the electronic gap occurs in ice, and it is smallest in the liquid water. Simultaneously, the excitonic binding energy decreases, so that the final optical gaps result to be almost independent on the degree of proton disorder. We explain these findings as an interplay between the local dipolar disorder and the electronic correlation.« less

Effects of Electron Beam Irradiation and Thiol Molecule Treatment on the Properties of MoS2 Field Effect Transistors

NASA Astrophysics Data System (ADS)

Choi, Barbara Yuri; Cho, Kyungjune; Pak, Jinsu; Kim, Tae-Young; Kim, Jae-Keun; Shin, Jiwon; Seo, Junseok; Chung, Seungjun; Lee, Takhee

2018-05-01

We investigated the effects of the structural defects intentionally created by electron-beam irradiation with an energy of 30 keV on the electrical properties of monolayer MoS2 field effect transistors (FETs). We observed that the created defects by electron beam irradiation on the MoS2 surface working as trap sites deteriorated the carrier mobility and carrier concentration with increasing the subthreshold swing value and shifting the threshold voltage in MoS2 FETs. The electrical properties of electron-beam irradiated MoS2 FETs were slightly improved by treating the devices with thiol-terminated molecules which presumably passivated the structural defects of MoS2. The results of this study may enhance the understanding of the electrical properties of MoS2 FETs in terms of creating and passivating defect sites.

Electronic and Thermoelectric Properties of Ternary Chalcohalide Semiconductors: First Principles Study

NASA Astrophysics Data System (ADS)

Khan, Wilayat; Hussain, Sajjad; Minar, Jan; Azam, Sikander

2018-02-01

Ternary chalcohalides have been widely utilized for different device applications. The thermoelectric properties of SbSI, SbSeI and SbSBr have been investigated by theoretical simulations, and the findings have been performed using BoltzTraP code, based on semi-classical Boltzmann transport theory. In this study, we simulated the electronic structures using the Englo-Vosko generalized gradient approximation employed in the WIEN2k program. From the electronic band structures, we found a combination of light and heavy bands around the Fermi level in the valence band, which strongly affect the effective masses of the carriers. The entire thermoelectric parameters, like the electrical, the electronic part of the thermal conductivities, the Seebeck coefficient and the power factor have been analysed as functions of temperature and chemical potential. The correlation between the effective masses and the thermoelectric properties is also included in the discussion because the effective mass reveals the mobility of the carriers which in turn affect the thermoelectric properties. The substitution of sulfur reveals high electrical conductivity and a smaller Seebeck coefficient based on effective mass leads to the increase in the power factor.

2D transition metal dichalcogenides

NASA Astrophysics Data System (ADS)

Manzeli, Sajedeh; Ovchinnikov, Dmitry; Pasquier, Diego; Yazyev, Oleg V.; Kis, Andras

2017-08-01

Graphene is very popular because of its many fascinating properties, but its lack of an electronic bandgap has stimulated the search for 2D materials with semiconducting character. Transition metal dichalcogenides (TMDCs), which are semiconductors of the type MX2, where M is a transition metal atom (such as Mo or W) and X is a chalcogen atom (such as S, Se or Te), provide a promising alternative. Because of its robustness, MoS2 is the most studied material in this family. TMDCs exhibit a unique combination of atomic-scale thickness, direct bandgap, strong spin-orbit coupling and favourable electronic and mechanical properties, which make them interesting for fundamental studies and for applications in high-end electronics, spintronics, optoelectronics, energy harvesting, flexible electronics, DNA sequencing and personalized medicine. In this Review, the methods used to synthesize TMDCs are examined and their properties are discussed, with particular attention to their charge density wave, superconductive and topological phases. The use of TMCDs in nanoelectronic devices is also explored, along with strategies to improve charge carrier mobility, high frequency operation and the use of strain engineering to tailor their properties.

Ambipolar nature of dimethyl benzo difuran (DMBDF) molecule: A charge transport study

NASA Astrophysics Data System (ADS)

Sahoo, Smruti Ranjan; Sahu, Sridhar

2017-05-01

We describe a theoretical study of the charge transport properties of the organic dimethyl benzo difuran (DMBDF) molecule based on density functional theory (DFT). Reorganization energy, ionization potential (IP), electron affinity (EA), energy gaps, transfer integral (t) and charge mobility (μ) has been studied to depict the transport properties in the conjugated organic molecules. We computed, large homo transfer integral and IP value leading to high hole mobility (4.46 cm2/V sec). However, the electron reorganization energy (0.34 eV) and the electron mobility of 1.62 cm2/V sec, infers that the DMBDF organic molecule bears an ambipolar character.

Thermoelectric Properties of 2D Ni 3(HITP) 2 and 3D Cu 3(BTC) 2 MOFs: First-Principles Studies

DOE PAGES

He, Yuping; Talin, A. Alec; Allendorf, Mark D.

2017-08-08

Metal organic frameworks (MOFs) have recently attracted great attentions for the thermoelectric (TE) applications, owing to their intrinsic low thermal conductivity, but their TE efficiencies are still low due to the poor electronic transport properties. Here, various synthetic strategies have been designed to optimize the electronic properties of MOFs. Using a series of first principle calculations and band theory, we explore the effect of structural topology and redox matching between the metal and coordinated atoms on the TE transport properties. In conclusion, the presented results provide a fundamental guidance for optimizing electronic charge transport of existing MOFs, and for designingmore » yet to be discovered conductive MOFs for thermoelectric applications.« less

Thermoelectric Properties of 2D Ni 3(HITP) 2 and 3D Cu 3(BTC) 2 MOFs: First-Principles Studies

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

He, Yuping; Talin, A. Alec; Allendorf, Mark D.

Metal organic frameworks (MOFs) have recently attracted great attentions for the thermoelectric (TE) applications, owing to their intrinsic low thermal conductivity, but their TE efficiencies are still low due to the poor electronic transport properties. Here, various synthetic strategies have been designed to optimize the electronic properties of MOFs. Using a series of first principle calculations and band theory, we explore the effect of structural topology and redox matching between the metal and coordinated atoms on the TE transport properties. In conclusion, the presented results provide a fundamental guidance for optimizing electronic charge transport of existing MOFs, and for designingmore » yet to be discovered conductive MOFs for thermoelectric applications.« less

Electronic and Spectral Properties of RRhSn (R = Gd, Tb) Intermetallic Compounds

NASA Astrophysics Data System (ADS)

Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz'min, Yu. I.; Gupta, S.; Suresh, K. G.

2018-02-01

The investigations of electronic structure and optical properties of GdRhSn and TbRhSn were carried out. The calculations of band spectrum, taking into account the spin polarization, were performed in a local electron density approximation with a correction for strong correlation effects in 4f shell of rare earth metal (LSDA + U method). The optical studies were done by ellipsometry in a wide range of wavelengths, and the set of spectral and electronic characteristics was determined. It was shown that optical absorption in a region of interband transitions has a satisfactory explanation within a scope of calculations of density of electronic states carried out.

Localization of electrons due to orbitally ordered bi-stripes in the bilayer manganite La(2-2x)Sr(1+2x)Mn2O7 (x ~ 0.59).

PubMed

Sun, Z; Wang, Q; Fedorov, A V; Zheng, H; Mitchell, J F; Dessau, D S

2011-07-19

Electronic phases with stripe patterns have been intensively investigated for their vital roles in unique properties of correlated electronic materials. How these real-space patterns affect the conductivity and other properties of materials (which are usually described in momentum space) is one of the major challenges of modern condensed matter physics. By studying the electronic structure of La(2-2x)Sr(1+2x)Mn(2)O(7) (x ∼ 0.59) and in combination with earlier scattering measurements, we demonstrate the variation of electronic properties accompanying the melting of so-called bi-stripes in this material. The static bi-stripes can strongly localize the electrons in the insulating phase above T(c) ∼ 160 K, while the fraction of mobile electrons grows, coexisting with a significant portion of localized electrons when the static bi-stripes melt below T(c). The presence of localized electrons below T(c) suggests that the melting bi-stripes exist as a disordered or fluctuating counterpart. From static to melting, the bi-stripes act as an atomic-scale electronic valve, leading to a "colossal" metal-insulator transition in this material.

Crystal growth of device quality GaAs in space

NASA Technical Reports Server (NTRS)

Gatos, H. C.; Lagowski, J.

1983-01-01

GaAs device technology has recently reached a new phase of rapid advancement, made possible by the improvement of the quality of GaAs bulk crystals. At the same time, the transition to the next generation of GaAs integrated circuits and optoelectronic systems for commercial and government applications hinges on new quantum steps in three interrelated areas: crystal growth, device processing and device-related properties and phenomena. Special emphasis is placed on the establishment of quantitative relationships among crystal growth parameters-material properties-electronic properties and device applications. The overall program combines studies of crystal growth on novel approaches to engineering of semiconductor material (i.e., GaAs and related compounds); investigation and correlation of materials properties and electronic characteristics on a macro- and microscale; and investigation of electronic properties and phenomena controlling device applications and device performance.

Low-dimensional materials for organic electronic applications

NASA Astrophysics Data System (ADS)

Beniwal, Sumit

This thesis explores the self-assembly, surface interactions and electronic properties of functional molecules that have potential applications in electronics. Three classes of molecules - organic ferroelectric, spin-crossover complex, and molecules that assemble into a 2D semiconductor, have been studied through scanning tunneling microscopy and surfacesensitive spectroscopic methods. The scientific goal of this thesis is to understand the self-assembly of these molecules in low-dimensional (2D) configurations and the influence of substrate on their properties.

The adsorption properties of titanium dioxide

NASA Astrophysics Data System (ADS)

Lanin, S. N.; Vlasenko, E. V.; Kovaleva, N. V.; Zung, Fam Tien

2008-12-01

The adsorption properties of titanium dioxide were studied by gas chromatography. We used organic compounds from different classes, namely, n-alkanes, n-alkenes (C6-C8), and polar compounds (electron donors and acceptors) as test adsorbates. The differential heats of adsorption and the contributions of dispersion and specific intermolecular interaction energies were determined for the systems from the experimental retention data. The electron-donor and electron-acceptor characteristics of the ultimately hydroxylated surface of TiO2 were evaluated.

Measuring the Electronic Properties of DNA-Specific Schottky Diodes Towards Detecting and Identifying Basidiomycetes DNA

PubMed Central

Periasamy, Vengadesh; Rizan, Nastaran; Al-Ta’ii, Hassan Maktuff Jaber; Tan, Yee Shin; Tajuddin, Hairul Annuar; Iwamoto, Mitsumasa

2016-01-01

The discovery of semiconducting behavior of deoxyribonucleic acid (DNA) has resulted in a large number of literatures in the study of DNA electronics. Sequence-specific electronic response provides a platform towards understanding charge transfer mechanism and therefore the electronic properties of DNA. It is possible to utilize these characteristic properties to identify/detect DNA. In this current work, we demonstrate a novel method of DNA-based identification of basidiomycetes using current-voltage (I-V) profiles obtained from DNA-specific Schottky barrier diodes. Electronic properties such as ideality factor, barrier height, shunt resistance, series resistance, turn-on voltage, knee-voltage, breakdown voltage and breakdown current were calculated and used to quantify the identification process as compared to morphological and molecular characterization techniques. The use of these techniques is necessary in order to study biodiversity, but sometimes it can be misleading and unreliable and is not sufficiently useful for the identification of fungi genera. Many of these methods have failed when it comes to identification of closely related species of certain genus like Pleurotus. Our electronics profiles, both in the negative and positive bias regions were however found to be highly characteristic according to the base-pair sequences. We believe that this simple, low-cost and practical method could be useful towards identifying and detecting DNA in biotechnology and pathology. PMID:27435636

Measuring the Electronic Properties of DNA-Specific Schottky Diodes Towards Detecting and Identifying Basidiomycetes DNA

NASA Astrophysics Data System (ADS)

Periasamy, Vengadesh; Rizan, Nastaran; Al-Ta'Ii, Hassan Maktuff Jaber; Tan, Yee Shin; Tajuddin, Hairul Annuar; Iwamoto, Mitsumasa

2016-07-01

The discovery of semiconducting behavior of deoxyribonucleic acid (DNA) has resulted in a large number of literatures in the study of DNA electronics. Sequence-specific electronic response provides a platform towards understanding charge transfer mechanism and therefore the electronic properties of DNA. It is possible to utilize these characteristic properties to identify/detect DNA. In this current work, we demonstrate a novel method of DNA-based identification of basidiomycetes using current-voltage (I-V) profiles obtained from DNA-specific Schottky barrier diodes. Electronic properties such as ideality factor, barrier height, shunt resistance, series resistance, turn-on voltage, knee-voltage, breakdown voltage and breakdown current were calculated and used to quantify the identification process as compared to morphological and molecular characterization techniques. The use of these techniques is necessary in order to study biodiversity, but sometimes it can be misleading and unreliable and is not sufficiently useful for the identification of fungi genera. Many of these methods have failed when it comes to identification of closely related species of certain genus like Pleurotus. Our electronics profiles, both in the negative and positive bias regions were however found to be highly characteristic according to the base-pair sequences. We believe that this simple, low-cost and practical method could be useful towards identifying and detecting DNA in biotechnology and pathology.

High pressure and synchrotron radiation studies of solid state electronic instabilities. Final technial report, May 1, 1984--April 1987

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

Pifer, J.H.; Croft, M.C.

This report discusses Eu and General Valence Instabilities; Ce Problem: L{sub 3} Spectroscopy Emphasis; Bulk Property Emphasis; Transition Metal Compound Electronic Structure; Electronic Structure-Phonon Coupling Studies; High Temperature Superconductivity and Oxide Materials; and Novel Materials Collaboration with Chemistry.

First principles study of carbon nanostructures, transition metal dichalcogenides, and magnetoelectric interfaces

NASA Astrophysics Data System (ADS)

Hammouri, Mahmoud

Perovskite oxides such as lead zirconate titanate, lanthanum manganite and two dimensional, atomically thick materials such as graphene, carbon nanotubes, graphene nanoribbon, and transition-metal dichalcogenides (TMDs) received intensive attention due to their electronic, magnetic, and transport properties. Understanding the properties and structure of these materials in solid state is a longstanding scientific challenge, especially for experimentalists. Using state-of-the-art density functional theory, different properties can be explained with an excellent match with experiments. This thesis presents an Ab initio density functional theory study of the electronic, magnetic, and transport properties of nanostructure systems. Nanostructures studied in this thesis include graphene, carbon nanotubes, graphene nanoribbons, zirconium disulfide, and La0.67Sr0.33MnO3/PbZr 02 Ti0.8O3 (LSMO/PZT) (100) interface. I investigated the mechanism of chemical functionalization of the side walls of carbon nanotubes by benzyne molecules. Binding energies, geometries, and electronic structure changes due to this functionalization are examined in detail. The binding energies between benzyne molecules and carbon nanotubes are found to be inversely proportional to nanotube diameter. We also studied the properties of graphene nanoribbons under compressions. Our study showed that the band gaps of graphene nanoribbons were strongly affected by applied compression. In addition, we found that the effect of compression has a strong influence on the IV-characteristic. We also investigated the effect of uniaxial strain on the electronic and magnetic properties of zirconium disulfide nanoribbons. Our calculation showed that the magnetization of zirconium disulfide nanoribbons can be switched on and off by the applied strain. In the last part, we studied the properties of the interface between two perovskite oxides, lead zirconate titanate and lanthanum strontium manganite. Our study demonstrated that the magnetoelectric coupling observed at this interface can be explained by the magnetic reconstruction of lanthanum strontium manganite.

Energy band and transport properties in magnetic aperiodic graphene superlattices of Thue-Morse sequence

NASA Astrophysics Data System (ADS)

Yin, Yiheng; Niu, Yanxiong; Zhang, Huiyun; Zhang, Yuping; Liu, Haiyue

2016-02-01

Utilizing the transfer matrix method, we develop the electronic band structure and transport properties in Thue-Morse aperiodic graphene superlattices with magnetic barriers. It is found that the normal transmission is blocked and the position of the Dirac point can be shifted along the wavevector axis by changing the height and width ratio of magnetic barriers, which is intrinsic different from electronic field modulated superlattices. In addition, the angular threshold property of the transmission spectra and the oscillatory property of the conductance have been studied.

A theoretical study of structural, opto-electronic and nonlinear properties of arylboroxine derivatives

NASA Astrophysics Data System (ADS)

Islam, Nasarul; Pandith, Altaf Hussain

2018-01-01

Density functional theory at CAM-B3LYP/6-311G++ (2d, 2p) level was employed to study the Triphenylboroxine derivatives ( TB) containing electron donating and electron substituents, for their charge transfer and nonlinear optical properties. The results reveal that electron donating groups facilitate the rapid electron injection as compared to unsubstituted TB. It was observed that upon substitution with electron donating groups, the TB derivatives show an increased double bond character in the B3-C18 bond indicating an increase in the degree of conjugation. The Frontier molecular orbital studies indicate that highest occupied molecular orbitals of the neutral molecules delocalize primarily over the three phenyl rings and bridging oxygen atoms, whereas the lowest unoccupied molecular orbitals localize largely on the two phenyl rings and the boron atoms. Further, the TD-DFT studies indicate that the maximum absorption band results from the electron transitions from the initial states that are contributed by the HOMO and HOMO-1 to the final states that are mainly contributed by the LUMOs. In addition, we have observed that the introduction of electron donating group to the TB-7 leads to more active nonlinear performance.

Spin-electron acoustic soliton and exchange interaction in separate spin evolution quantum plasmas

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

Andreev, Pavel A., E-mail: andreevpa@physics.msu.ru

Separate spin evolution quantum hydrodynamics is generalized to include the Coulomb exchange interaction, which is considered as interaction between the spin-down electrons being in quantum states occupied by one electron. The generalized model is applied to study the non-linear spin-electron acoustic waves. Existence of the spin-electron acoustic soliton is demonstrated. Contributions of concentration, spin polarization, and exchange interaction to the properties of the spin electron acoustic soliton are studied.

Hole doping, hybridization gaps, and electronic correlation in graphene on a platinum substrate

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

Hwang, Jinwoong; Hwang, Hwihyeon; Kim, Min-Jeong

The interaction between graphene and substrates provides a viable route to enhance the functionality of both materials. Depending on the nature of electronic interaction at the interface, the electron band structure of graphene is strongly influenced, allowing us to make use of the intrinsic properties of graphene or to design additional functionalities in graphene. In this paper, we present an angle-resolved photoemission study on the interaction between graphene and a platinum substrate. The formation of an interface between graphene and platinum leads to a strong deviation in the electronic structure of graphene not only from its freestanding form but alsomore » from the behavior observed on typical metals. Finally, the combined study on the experimental and theoretical electron band structure unveils the unique electronic properties of graphene on a platinum substrate, which singles out graphene/platinum as a model system investigating graphene on a metallic substrate with strong interaction.« less

Hole doping, hybridization gaps, and electronic correlation in graphene on a platinum substrate

DOE PAGES

Hwang, Jinwoong; Hwang, Hwihyeon; Kim, Min-Jeong; ...

2017-08-02

The interaction between graphene and substrates provides a viable route to enhance the functionality of both materials. Depending on the nature of electronic interaction at the interface, the electron band structure of graphene is strongly influenced, allowing us to make use of the intrinsic properties of graphene or to design additional functionalities in graphene. In this paper, we present an angle-resolved photoemission study on the interaction between graphene and a platinum substrate. The formation of an interface between graphene and platinum leads to a strong deviation in the electronic structure of graphene not only from its freestanding form but alsomore » from the behavior observed on typical metals. Finally, the combined study on the experimental and theoretical electron band structure unveils the unique electronic properties of graphene on a platinum substrate, which singles out graphene/platinum as a model system investigating graphene on a metallic substrate with strong interaction.« less

8 MeV electron beam induced modifications in the thermal, structural and electrical properties of nanophase CeO2 for potential electronics applications

NASA Astrophysics Data System (ADS)

Babitha, K. K.; Sreedevi, A.; Priyanka, K. P.; Ganesh, S.; Varghese, Thomas

2018-06-01

The effect of 8 MeV electron beam irradiation on the thermal, structural and electrical properties of CeO2 nanoparticles synthesized by chemical precipitation route was investigated. The dose dependent effect of electron irradiation was studied using various characterization techniques such as, thermogravimetric and differential thermal analyses, X-ray diffraction, Fourier transformed infrared spectroscopy and impedance spectroscopy. Systematic investigation based on the results of structural studies confirm that electron beam irradiation induces defects and particle size variation on CeO2 nanoparticles, which in turn results improvements in AC conductivity, dielectric constant and loss tangent. Structural modifications and high value of dielectric constant for CeO2 nanoparticles due to electron beam irradiation make it as a promising material for the fabrication of gate dielectric in metal oxide semiconductor devices.

Electronic and optical properties of novel carbon allotropes

DOE PAGES

Wang, Zhanyu; Dong, F.; Shen, B.; ...

2016-01-22

The vibrational properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were studied by first-principles calculations. Results of phonon calculations demonstrate that these exotic carbon allotropes are dynamically stable. The bulk T12 phase is an indirect-gap semiconductor having a quasiparticle (QP) bandgap of ~5.19 eV. When the bulk material transforms to a two-dimensional (2D) phase, the monolayer and double-layer PG become quasi-direct gap semiconductors with smaller QP bandgaps of ~4.48 eV and ~3.67 eV, respectively. Furthermore, the partial charge density analysis indicates that the 2D phases retain part of themore » electronic characteristics of the T12 phase. The linear photon energy-dependent dielectric functions and related optical properties including refractive index, extinction coefficient, absorption spectrum, reflectivity, and energy-loss spectrum were also computed and discussed. Additionally, the chemical stability of monolayer PG and the electronic and optical properties of double-side hydrogenated monolayer PG were also investigated. Furthermore, the results obtained from our calculations are beneficial to practical applications of these exotic carbon allotropes in optoelectronics and electronics.« less

Rationalizing the photophysical properties of BODIPY laser dyes via aromaticity and electron-donor-based structural perturbations

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

Waddell, Paul G.; Liu, Xiaogang; Zhao, Teng

2015-05-01

The absorption and fluorescence properties of six boron dipyrromethene (BODIPY) laser dyes with simple non-aromatic substituents are rationalized by relating them to observable structural perturbations within the molecules of the dyes. An empirical relationship involving the structure and the optical properties is derived using a combination of single-crystal X-ray diffraction data, quantum chemical calculations and electronic constants: i.e. the tendency of the pyrrole bond lengths towards aromaticity and the UV-vis absorption and fluorescence wavelengths correlating with the electron-donor properties of the substituents. The effect of molecular conformation on the solid-state optical properties of the dyes is also discussed. The findingsmore » in this study also demonstrate the usefulness and limitations of using crystal structure data to develop structure-property relationships in this class of optical materials, contributing to the growing effort to design optoelectronic materials with tunable properties via molecular engineering.« less

Tetraphenylporphyrin electronic properties: a combined theoretical and experimental study of thin films deposited by SuMBD.

PubMed

Nardi, Marco; Verucchi, Roberto; Corradi, Claudio; Pola, Marco; Casarin, Maurizio; Vittadini, Andrea; Iannotta, Salvatore

2010-01-28

Porphyrins and their metal complexes are particularly well suitable for applications in photoelectronics, sensing, energy production, because of their chemical, electronic and optical properties. The understanding of the electronic properties of the pristine molecule is of great relevance for the study and application of the wide class of these compounds. This is notably important for the recently achieved in-vacuo synthesis of organo-metallic thin films directly from the pure free base organic-inorganic precursors in the vapor phase, and its interpretation by means of surface electron spectroscopies. We report on a combined experimental and theoretical study of the physical/chemical properties of tetraphenylporphyrin, H(2)TPP, deposited on the SiO(2)/Si(100) native oxide surface by supersonic molecular beam deposition (SuMBD). Valence states and 1s core level emissions of carbon and nitrogen have been investigated with surface photoelectron spectroscopies by using synchrotron radiation light. The interpretation of the spectra has been guided by density functional numerical experiments on the gas-phase molecule. Non-relativistic calculations were carried out for the valence states, whereas a two component relativistic approach in the zeroth-order regular approximation was used to investigate the core levels. The good agreement between theoretical and experimental analysis results in a comprehensive overview of the chemical properties of the H(2)TPP molecule, highly improving reliability in the interpretation of experimental photoemission spectra.

The study of electronic structure and properties of silicene for gas sensor application

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

Wella, Sasfan A.; Syaputra, Marhamni; Wungu, Triati D. K., E-mail: triati@fi.itb.ac.id

2016-03-11

In this study, we investigated the adsorption of gas molecules (H{sub 2}S, CO) on pristine silicene using first principles calculation. The structure, electronic properties, and adsorption energy of H{sub 2}S,CO/silicene are discussed thoroughly. We found that the pristine silicenewith low buckling structure is the most stable as compared with planar and high buckling structures. Silicene was able to detect a gas molecule which can be observed according tothe density of states analysis. Though a gas molecule adsorbed weakly, the electronic properties of the low buckling pristine silicene changed from semi-metal (zero band gap) to semiconductor. The adsorption energy of H{submore » 2}S and CO on silicene is 0.075 eV and 0.06 eV, respectively.« less

Properties of nonaqueous electrolytes

NASA Technical Reports Server (NTRS)

Foster, J. N.; Hanson, D. C.; Hon, J. F.; Keller, R.; Muirhead, J. S.

1970-01-01

Physical property measurements and structural studies conducted in aprotic solvents using various solutes are applicable to the further development of lithum batteries. Structural studies utilize nuclear magnetic resonance and electron paramagnetic resonance techniques.

Structures and spectroscopic properties of nonperipherally and peripherally substituted metal-free phthalocyanines: a substitution effect study based on density functional theory calculations.

PubMed

Zhong, Aimin; Zhang, Yuexing; Bian, Yongzhong

2010-11-01

The molecular structures, molecular orbitals, atomic charges, electronic absorption spectra, and infrared (IR) and Raman spectra of a series of substituted metal-free phthalocyanine compounds with four (1, 3, 5, 7) or eight (2, 4, 6, 8) methoxyl (1, 2, 5, 6) or methylthio groups (3, 4, 7, 8) on the nonperipheral (1-4) or peripheral positions (5-8) of the phthalocyanine ring are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The calculated structural parameters and simulated electronic absorption and IR spectra are compared with the X-ray crystallography structures and the experimentally observed electronic absorption and IR spectra of the similar molecules, and good agreement between the calculated and experimental results is found. The substitution of the methoxyl or methylthio groups at the nonperipheral positions of the phthalocyanine ring has obvious effects on the molecular structure and spectroscopic properties of the metal-free phthalocyanine. Nonperipheral substitution has a more significant influence than peripheral substitution. The substitution effect increases with an increase in the number of substituents. The methylthio group shows more significant influence than the methoxyl group, despite the stronger electron-donating property of the methoxyl group than the methylthio group. The octa-methylthio-substituted metal-free phthalocyanine compounds have nonplanar structures whose low-lying occupied molecular orbitals and electronic absorption spectra are significantly changed by the substituents. The present systematical study will be helpful for understanding the relationship between structures and properties in phthalocyanine compounds and designing phthalocyanines with typical properties. Copyright © 2010 Elsevier Inc. All rights reserved.

Tuning the structural and electronic properties of novel thiophene-pyrrole based 1,2,3,4-tetrazine

NASA Astrophysics Data System (ADS)

Dutta, Rakesh; Kalita, Dhruba Jyoti

2017-04-01

Here, we have studied the structural and optoelectronic behaviour of a series of conjugated heterocyclic polymers. The basic monomer unit of the conjugated polymers contains a backbone of novel thiophene and pyrrole based 1,2,3,4-tetrazine. The other oligomers are designed by substituting the basic monomer unit with different electron-donating and electron-withdrawing groups at the nitrogen and the 3rd C-atom of the pyrrole and the thiophene ring respectively. We have calculated dihedral angles, HOMO-LUMO gaps, excitation energies and oscillator strengths by employing TD-DFT method. Our study reveals that compounds having bulky substituents exhibit larger dihedral angles. This in turn renders an increase in the band gaps (ΔH - L). Presence of the electron-withdrawing substituents also increases the ΔH - L values of the oligomers. However, the electron-donating groups decrease the ΔH - L values of the oligomers. Therefore, small electron-donating substituents have an overwhelming effect on the optoelectronic properties of the conjugated polymers which in turn makes them interesting materials with good conduction properties for fabrication of optoelectronic devices such as OLEDs, OFETs and solar cells.

Electronic structures and magnetic/optical properties of metal phthalocyanine complexes

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

Baba, Shintaro; Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.jp; Oku, Takeo

2016-02-01

Electronic structures and magnetic / optical properties of metal phthalocyanine complexes were studied by quantum calculations using density functional theory. Effects of central metal and expansion of π orbital on aromatic ring as conjugation system on the electronic structures, magnetic, optical properties and vibration modes of infrared and Raman spectra of metal phthalocyanines were investigated. Electron and charge density distribution and energy levels near frontier orbital and excited states were influenced by the deformed structures varied with central metal and charge. The magnetic parameters of chemical shifts in {sup 13}C-nuclear magnetic resonance ({sup 13}C-NMR), principle g-tensor, A-tensor, V-tensor of electricmore » field gradient and asymmetry parameters derived from the deformed structures with magnetic interaction of nuclear quadruple interaction based on electron and charge density distribution with a bias of charge near ligand under crystal field.« less

Quantum transport properties of carbon nanotube field-effect transistors with electron-phonon coupling

NASA Astrophysics Data System (ADS)

Ishii, Hiroyuki; Kobayashi, Nobuhiko; Hirose, Kenji

2007-11-01

We investigated the electron-phonon coupling effects on the electronic transport properties of metallic (5,5)- and semiconducting (10,0)-carbon nanotube devices. We calculated the conductance and mobility of the carbon nanotubes with micron-order lengths at room temperature, using the time-dependent wave-packet approach based on the Kubo-Greenwood formula within a tight-binding approximation. We investigated the scattering effects of both longitudinal acoustic and optical phonon modes on the transport properties. The electron-optical phonon coupling decreases the conductance around the Fermi energy for the metallic carbon nanotubes, while the conductance of semiconductor nanotubes is decreased around the band edges by the acoustic phonons. Furthermore, we studied the Schottky-barrier effects on the mobility of the semiconducting carbon nanotube field-effect transistors for various gate voltages. We clarified how the electron mobilities of the devices are changed by the acoustic phonon.

Tungsten Ditelluride: a layered semimetal

PubMed Central

Lee, Chia-Hui; Silva, Eduardo Cruz; Calderin, Lazaro; Nguyen, Minh An T.; Hollander, Matthew J.; Bersch, Brian; Mallouk, Thomas E.; Robinson, Joshua A.

2015-01-01

Tungsten ditelluride (WTe2) is a transition metal dichalcogenide (TMD) with physical and electronic properties that make it attractive for a variety of electronic applications. Although WTe2 has been studied for decades, its structure and electronic properties have only recently been correctly described. We experimentally and theoretically investigate the structure, dynamics and electronic properties of WTe2, and verify that WTe2 has its minimum energy configuration in a distorted 1T structure (Td structure), which results in metallic-like transport. Our findings unambiguously confirm the metallic nature of WTe2, introduce new information about the Raman modes of Td-WTe2, and demonstrate that Td-WTe2 is readily oxidized via environmental exposure. Finally, these findings confirm that, in its thermodynamically favored Td form, the utilization of WTe2 in electronic device architectures such as field effect transistors may need to be reevaluated. PMID:26066766

Electronic, Mechanical, and Dielectric Properties of Two-Dimensional Atomic Layers of Noble Metals

NASA Astrophysics Data System (ADS)

Kapoor, Pooja; Kumar, Jagdish; Kumar, Arun; Kumar, Ashok; Ahluwalia, P. K.

2017-01-01

We present density functional theory-based electronic, mechanical, and dielectric properties of monolayers and bilayers of noble metals (Au, Ag, Cu, and Pt) taken with graphene-like hexagonal structure. The Au, Ag, and Pt bilayers stabilize in AA-stacked configuration, while the Cu bilayer favors the AB stacking pattern. The quantum ballistic conductance of the noble-metal mono- and bilayers is remarkably increased compared with their bulk counterparts. Among the studied systems, the tensile strength is found to be highest for the Pt monolayer and bilayer. The noble metals in mono- and bilayer form show distinctly different electron energy loss spectra and reflectance spectra due to the quantum confinement effect on going from bulk to the monolayer limit. Such tunability of the electronic and dielectric properties of noble metals by reducing the degrees of freedom of electrons offers promise for their use in nanoelectronics and optoelectronics applications.

Ionization-potential depression and other dense plasma statistical property studies - Application to spectroscopic diagnostics.

NASA Astrophysics Data System (ADS)

Calisti, Annette; Ferri, Sandrine; Mossé, Caroline; Talin, Bernard

2017-02-01

The radiative properties of an emitter surrounded by a plasma, are modified through various mechanisms. For instance the line shapes emitted by bound-bound transitions are broadened and carry useful information for plasma diagnostics. Depending on plasma conditions the electrons occupying the upper quantum levels of radiators no longer exist as they belong to the plasma free electron population. All the charges present in the radiator environment contribute to the lowering of the energy required to free an electron in the fundamental state. This mechanism is known as ionization potential depression (IPD). The knowledge of IPD is useful as it affects both the radiative properties of the various ionic states and their populations. Its evaluation deals with highly complex n-body coupled systems, involving particles with different dynamics and attractive ion-electron forces. A classical molecular dynamics (MD) code, the BinGo-TCP code, has been recently developed to simulate neutral multi-component (various charge state ions and electrons) plasma accounting for all the charge correlations. In the present work, results on IPD and other dense plasma statistical properties obtained using the BinGo-TCP code are presented. The study focuses on aluminum plasmas for different densities and several temperatures in order to explore different plasma coupling conditions.

The molecular shape and the field similarities as criteria to interpret SAR studies for fragment-based design of platinum(IV) anticancer agents. Correlation of physicochemical properties with cytotoxicity.

PubMed

Lorenzo, Julia; Montaña, Ángel M

2016-09-01

Molecular shape similarity and field similarity have been used to interpret, in a qualitative way, the structure-activity relationships in a selected series of platinum(IV) complexes with anticancer activity. MM and QM calculations have been used to estimate the electron density, electrostatic potential maps, partial charges, dipolar moments and other parameters to correlate the stereo-electronic properties with the differential biological activity of complexes. Extended Electron Distribution (XED) field similarity has been also evaluated for the free 1,4-diamino carrier ligands, in a fragment-based drug design approach, comparing Connolly solvent excluded surface, hydrophobicity field surface, Van der Waals field surface, nucleophilicity field surface, electrophilicity field surface and the extended electron-distribution maxima field points. A consistency has been found when comparing the stereo-electronic properties of the studied series of platinum(IV) complexes and/or the free ligands evaluated and their in vitro anticancer activity. Copyright © 2016 Elsevier Inc. All rights reserved.

Theory of electron-phonon-dislon interacting system—toward a quantized theory of dislocations

NASA Astrophysics Data System (ADS)

Li, Mingda; Tsurimaki, Yoichiro; Meng, Qingping; Andrejevic, Nina; Zhu, Yimei; Mahan, Gerald D.; Chen, Gang

2018-02-01

We provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of a quantized dislocation, namely a ‘dislon’. In contrast to previous work on dislons which focused on exotic phenomenology, here we focus on their theoretical structure and computational power. We first provide a pedagogical introduction that explains the necessity and benefits of taking the dislon approach and why the dislon Hamiltonian takes its current form. Then, we study the electron-dislocation and phonon-dislocation scattering problems using the dislon formalism. Both the effective electron and phonon theories are derived, from which the role of dislocations on electronic and phononic transport properties is computed. Compared with traditional dislocation scattering studies, which are intrinsically single-particle, low-order perturbation and classical quenched defect in nature, the dislon theory not only allows easy incorporation of quantum many-body effects such as electron correlation, electron-phonon interaction, and higher-order scattering events, but also allows proper consideration of the dislocation’s long-range strain field and dynamic aspects on equal footing for arbitrary types of straight-line dislocations. This means that instead of developing individual models for specific dislocation scattering problems, the dislon theory allows for the calculation of electronic structure and electrical transport, thermal transport, optical and superconducting properties, etc, under one unified theory. Furthermore, the dislon theory has another advantage over empirical models in that it requires no fitting parameters. The dislon theory could serve as a major computational tool to understand the role of dislocations on multiple materials’ functional properties at an unprecedented level of clarity, and may have wide applications in dislocated energy materials.

Theoretical study on the spectroscopic and third-order nonlinear optical properties of two-dimensional charge-transfer pyrazine derivatives

NASA Astrophysics Data System (ADS)

Li, Haipeng; Zhang, Yi; Bi, Zetong; Xu, Runfeng; Li, Mingxue; Shen, Xiaopeng; Tang, Gang; Han, Kui

2017-12-01

In this paper, density functional theory method was employed to study the electronic absorption spectrum and electronic static second hyperpolarisability of X-shaped pyrazine derivatives with two-dimensional charge-transfer structures. Computational results show that the push-pull electron abilities of the substituent groups and the length of the conjugated chains affect the electronic spectrum and static second hyperpolarisability of the pyrazine derivatives. As the push-pull electron abilities of the substituent groups or the length of the conjugated chains increases, the frontier molecular orbital energy gap decreases, resulting in increased second hyperpolarisability and redshift of the electronic absorption bands. The electronic absorption spectra of the pyrazine derivatives maintain good transparency in the blue light band. The electronic static second hyperpolarisability exhibits a linear relationship to the frontier molecular orbital energy gap. Particularly, increasing/decreasing the push-pull electron abilities of the substituent groups considerably affect the static second hyperpolarisability in long conjugated systems, which is important to the modulation of molecular organic nonlinear optical (NLO) properties. The studied pyrazine derivatives show large third-order NLO response and good transparency in the blue light band and are thus promising candidates as NLO materials for photonics applications.

Effect of Orientation on Tensile Properties of Inconel 718 Block Fabricated with Electron Beam Freeform Fabrication (EBF3)

NASA Technical Reports Server (NTRS)

Bird, R. Keith; Atherton, Todd S.

2010-01-01

Electron beam freeform fabrication (EBF3) direct metal deposition processing was used to fabricate an Inconel 718 bulk block deposit. Room temperature tensile properties were measured as a function of orientation and location within the block build. This study is a follow-on activity to previous work on Inconel 718 EBF3 deposits that were too narrow to allow properties to be measured in more than one orientation

Synthesis and electrochemical properties of polyaniline nanofibers by interfacial polymerization.

PubMed

Manuel, James; Ahn, Jou-Hyeon; Kim, Dul-Sun; Ahn, Hyo-Jun; Kim, Ki-Won; Kim, Jae-Kwang; Jacobsson, Per

2012-04-01

Polyaniline nanofibers were prepared by interfacial polymerization with different organic solvents such as chloroform and carbon tetrachloride. Field emission scanning electron microscopy and transmission electron microscopy were used to study the morphological properties of polyaniline nanofibers. Chemical characterization was carried out using Fourier transform infrared spectroscopy, UV-Vis spectroscopy, and X-ray diffraction spectroscopy and surface area was measured using BET isotherm. Polyaniline nanofibers doped with lithium hexafluorophosphate were prepared and their electrochemical properties were evaluated.

Structural and electronic properties of double-walled boron nitride nanocones

NASA Astrophysics Data System (ADS)

Brito, E.; Silva, T. S.; Guerra, T.; Leite, L.; Azevedo, S.; Freitas, A.; Kaschny, J. R.

2018-01-01

First principles calculations were applied to study the structural and electronic properties of different configurations of double-walled boron nitride nanocones with a disclination angle of 60°. The analysis includes different rotation angles, distance between apexes, as well as distinct types of antiphase boundaries. The calculations indicate that the non-rotated configuration of double-walled nanocone with a defective line composed by C and N atoms, forming C-N bonds, is the most stable configuration. It was found that the yam angle, apexes distance and defective line composition present significant influence on the electronic properties of such structures. Moreover, analyzing the spin charge density, for the electronic states near the Fermi level, it was also found that the configuration with a defective line containing C atoms presents a net magnetic moment.

Electron-phonon coupling in superconducting β-PdBi{sub 2}

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

Sharma, Ramesh; Dwivedi, Shalini; Sharma, Yamini, E-mail: sharma.yamini62@gmail.com

2015-06-24

We have studied the electronic, transport and vibrational properties of low temperature superconductor β-PdBi{sub 2}. The band manifold clearly demonstrates the 2D-layered structure with multiple gaps. The intersection of bands at E{sub F} in the Γ-P, Γ-N directions gives rise to complicated Fermi surface topology, which contains quite complicated multiple connected sheets, as well as hole and electron-like pockets. From the low temperature specific heat, we have estimated the electron-phonon coupling constant λ{sub el-ph} which has a very high value of 3.66. The vibrational properties clearly illustrates that the strong coupling makes the lattice unstable. The calculated properties confirm thatmore » β-PdBi{sub 2} is an intermediate coupling superconductor.« less

Interlayer coupling and electronic structure of misfit-layered bismuth-based cobaltites

NASA Astrophysics Data System (ADS)

Takakura, Sho-ichi; Yamamoto, Isamu; Tanaka, Eishi; Azuma, Junpei; Maki, Makoto

2017-05-01

The [Bi2M2O4] pCoO2 materials (M =Ca , Sr, and Ba) were studied to clarify the effect of the lattice incommensurability on electronic properties using angle-resolved photoemission spectroscopy and transmission electron microscopy (TEM). Results show that the insulating behavior is characterized by a spectral weight for binding energies higher than 2.0 eV. Moreover, the spectral shape is modified as a function of the incident photon energy, demonstrating a close relationship between the electrical properties and interlayer coupling. TEM results show that the effect of the lattice mismatch differs for different misfit parameters p . We therefore conclude that the carrier concentration and the chemical environment at the misfit interface, which depend on the degree of incommensurability, mutually determine the electronic properties of the system.

Effect of strain on the electronic structure of graphene

NASA Astrophysics Data System (ADS)

Martinez, Edgar; Cifuentes, Eduardo; de Coss, Romeo

2008-03-01

Graphene has been attracting interest due to its remarkable physical properties resulting from an electron spectrum resembling relativistic dynamics (Dirac fermions). Thus, is desirable to know methods for controling the charge carriers in graphene. In this work, we propose that the electronic properties of graphene can be modulated via isotropic and uniaxial strain. We have studied the electronic structure of graphene under mechanical deformation by means of first principles calculations. We present results for the charge distribution, electronic density of states, and band structure. We focus the analysis on the behavior of the Dirac cones and the number of the charge carriers as a function of strain. We find that an isotropic tensile strain increases the effective mass of carriers and an isotropic compression strain decrease it. Uniaxial tensile strain induce a similar behavior, as strain increase effective mass increase. Thus, our results show that strain allows controllable tuning of the graphene electronic properties. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grant No. 43830-F.

Nonformity of the electron density in amorphous silicon films

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

Ionova, E.N.; Cheremskoi, P.G.; Fedorenko, A.I.

1985-12-01

The authors study the nonuniformity of a-Si:H films obtained by the method of vacuum condensation, with the help of x-ray small-angle scattering (SLS) and transmission electron microscopy. Films of hydrogenated amorphous silicon are greatest interest, because the electronic properties of this material can be controlled by doping. As a result of the compensation of the ruptured bonds, and possibly, effects of melting, the properties of such films are analogous to those of singlecrystalline silicon. XLS enables a quantitative determination of the prameters of the regions of low electron density (RLD) in such objects.

Vacancy effects on the electronic and structural properties pentacene

NASA Astrophysics Data System (ADS)

Laraib, Iflah; Janotti, Anderson

Defects in organic crystals are likely to affect charge transport in organic electronic devices. Vacancies can create lattice distortions and modify electronic states associated with the molecules in its surrounding. Spectroscopy experiments indicate that molecular vacancies trap charge carriers. Experimental characterization of individual defects is challenging and unambiguous. Here we use density functional calculations including van der Waals interactions in a supercell approach to study the single vacancy in pentacene, a prototype organic semiconductor. We determine formation energies, local lattice relaxations, and discuss how vacancies locally distort the lattice and affect the electronic properties of the host organic semiconductor.

Electronic phase transition in hollandite titanates BaxTi8O16 +δ

NASA Astrophysics Data System (ADS)

Murata, R.; Sato, T.; Okuda, T.; Horibe, Y.; Tsukasaki, H.; Mori, S.; Yamaguchi, N.; Sugimoto, K.; Kawaguchi, S.; Takata, M.; Katsufuji, T.

2015-12-01

We studied the physical properties of hollandite titanates, BaxTi8O16 +δ , which have double chains of edge-sharing TiO6 octahedra with d electrons in the t2 g states. We found that there is an electronic phase transition at ˜220 K, at which various properties exhibit anomalies. This phase transition is characterized by a modulation in the TiO6 chains and a spectral weight transfer of over 2 eV in the optical conductivity spectrum, which are presumably caused by charge and orbital ordering of the Ti t2 g electrons.

Experimental Investigation of the Electronic Properties of Twisted Bilayer Graphene by STM and STS

NASA Astrophysics Data System (ADS)

Yin, Longjing; Qiao, Jiabin; Wang, Wenxiao; Zuo, Weijie; He, Lin

The electronic properties of graphene multilayers depend sensitively on their stacking order. A twisted angle is treated as a unique degree of freedom to tune the electronic properties of graphene system. Here we study electronic structures of the twisted bilayers by scanning tunneling microscopy (STM) and spectroscopy (STS). We demonstrate that the interlayer coupling strength affects both the Van Hove singularities and the Fermi velocity of twisted bilayers dramatically. This removes the discrepancy about the Fermi velocity renormalization in the twisted bilayers and provides a consistent interpretation of all current data. Moreover, we report the experimental evidence for non-Abelian gauge potentials in twisted graphene bilayers by STM and STS. At a magic twisted angle, about 1.11°, a pronounced sharp peak is observed in the tunnelling spectra due to the action of the non-Abelian gauge fields. Because of the effective non-Abelian gauge fields, the rotation angle could transfer the charge carriers in the twisted bilayers from massless Dirac fermions into well localized electrons, or vice versa, efficiently. This provides a new route to tune the electronic properties of graphene systems, which will be essential in future graphene nanoelectronics.

An investigation of the operating characteristics of two PTW diamond detectors in photon and electron beams.

PubMed

De Angelis, C; Onori, S; Pacilio, M; Cirrone, G A P; Cuttone, G; Raffaele, L; Bucciolini, M; Mazzocchi, S

2002-02-01

The dosimetric properties of two PTW Riga diamond detectors type 60003 were studied in high-energy photon and electron therapy beam. Properties under study were current-voltage characteristic, polarization effect, time stability of response, dose response, dose-rate dependence, temperature stability, and beam quality dependence of the sensitivity factor. Differences were shown between the two detectors for most of the previous properties. Also, the observed behavior was, to some extent, different from what was reported in the PTW technical specifications. The necessity to characterize each diamond detector individually was addressed.

Electronics materials research

NASA Technical Reports Server (NTRS)

1982-01-01

The electronic materials and is aimed at the establishment of quantitative relationships underlying crystal growth parameters, materials properties, electronic characteristics and device applications. The overall program evolves about the following main thrust areas: (1) crystal growth novel approaches to engineering of semiconductor materials; (2) investigation of materials properties and electronic characteristics on a macro and microscale; (3) surface properties and surface interactions with the bulk and ambients; (4) electronic properties controlling device applications and device performance.

Tuning the Electronic Properties, Effective Mass and Carrier Mobility of MoS2 Monolayer by Strain Engineering: First-Principle Calculations

NASA Astrophysics Data System (ADS)

Phuc, Huynh V.; Hieu, Nguyen N.; Hoi, Bui D.; Hieu, Nguyen V.; Thu, Tran V.; Hung, Nguyen M.; Ilyasov, Victor V.; Poklonski, Nikolai A.; Nguyen, Chuong V.

2018-01-01

In this paper, we studied the electronic properties, effective masses, and carrier mobility of monolayer MoS_2 using density functional theory calculations. The carrier mobility was considered by means of ab initio calculations using the Boltzmann transport equation coupled with deformation potential theory. The effects of mechanical biaxial strain on the electronic properties, effective mass, and carrier mobility of monolayer MoS_2 were also investigated. It is demonstrated that the electronic properties, such as band structure and density of state, of monolayer MoS_2 are very sensitive to biaxial strain, leading to a direct-indirect transition in semiconductor monolayer MoS_2. Moreover, we found that the carrier mobility and effective mass can be enhanced significantly by biaxial strain and by lowering temperature. The electron mobility increases over 12 times with a biaxial strain of 10%, while the carrier mobility gradually decreases with increasing temperature. These results are very useful for the future nanotechnology, and they make monolayer MoS_2 a promising candidate for application in nanoelectronic and optoelectronic devices.

Bilayered graphene/h-BN with folded holes as new nanoelectronic materials: modeling of structures and electronic properties

PubMed Central

Chernozatonskii, Leonid A.; Demin, Viсtor A.; Bellucci, Stefano

2016-01-01

The latest achievements in 2-dimensional (2D) material research have shown the perspective use of sandwich structures in nanodevices. We demonstrate the following generation of bilayer materials for electronics and optoelectronics. The atomic structures, the stability and electronic properties of Moiré graphene (G)/h-BN bilayers with folded nanoholes have been investigated theoretically by ab-initio DFT method. These perforated bilayers with folded hole edges may present electronic properties different from the properties of both graphene and monolayer nanomesh structures. The closing of the edges is realized by C-B(N) bonds that form after folding the borders of the holes. Stable ≪round≫ and ≪triangle≫ holes organization are studied and compared with similar hole forms in single layer graphene. The electronic band structures of the considered G/BN nanomeshes reveal semiconducting or metallic characteristics depending on the sizes and edge terminations of the created holes. This investigation of the new types of G/BN nanostructures with folded edges might provide a directional guide for the future of this emerging area. PMID:27897237

Theoretical investigations of molecular wires: Electronic spectra and electron transport

NASA Astrophysics Data System (ADS)

Palma, Julio Leopoldo

The results of theoretical and computational research are presented for two promising molecular wires, the Nanostar dendrimer, and a series of substituted azobenzene derivatives connected to aluminum electrodes. The electronic absorption spectra of the Nanostar (a phenylene-ethynylene dendrimer attached to an ethynylperylene chromophore) were calculated using a sequential Molecular Dynamics/Quantum Mechanics (MD/QM) method to perform an analysis of the temperature dependence of the electronic absorption process. We modeled the Nanostar as a series of connected units, and performed MD simulations for each chromophore at 10 K and 300 K to study how the temperature affected the structures and, consequently, the spectra. The absorption spectra of the Nanostar were computed using an ensemble of 8000 structures for each chromophore. Quantum Mechanical (QM) ZINDO/S calculations were performed for each conformation in the ensemble, including 16 excited states, for a total of 128,000 excitation energies. The spectral intensity was then scaled linearly with the number of conjugated units. Our calculations for both the individual chromophores and the Nanostar, are in good agreement with experiments. We explain in detail the effects of temperature and the consequences for the absorption process. The second part of this thesis presents a study of the effects of chemical substituents on the electron transport properties of the azobenzene molecule, which has been proposed recently as a component of a light-driven molecular switch. This molecule has two stable conformations (cis and trans) in its electronic ground state, with considerable differences in their conductance. The electron transport properties were calculated using first-principles methods combining non-equilibrium Green's function (NEGF) techniques with density functional theory (DFT). For the azobenzene studies, we included electron-donating groups and electron-withdrawing groups in meta- and ortho-positions with respect to the azo group. The results showed that the molecular structure is crucial in optimizing the electron transport properties of chemical structures, and that the transport properties in electronic devices at the molecular level can be manipulated, enhanced or suppressed by a careful consideration of the effects of chemical modification.

Understanding luminescence properties of grain boundaries in GaN thin films and their atomistic origin

NASA Astrophysics Data System (ADS)

Yoo, Hyobin; Yoon, Sangmoon; Chung, Kunook; Kang, Seoung-Hun; Kwon, Young-Kyun; Yi, Gyu-Chul; Kim, Miyoung

2018-03-01

We report our findings on the optical properties of grain boundaries in GaN films grown on graphene layers and discuss their atomistic origin. We combine electron backscatter diffraction with cathodoluminescence to directly correlate the structural defects with their optical properties, enabling the high-precision local luminescence measurement of the grain boundaries in GaN films. To further understand the atomistic origin of the luminescence properties, we carefully probed atomic core structures of the grain boundaries by exploiting aberration-corrected scanning transmission electron microscopy. The atomic core structures of grain boundaries show different ordering behaviors compared with those observed previously in threading dislocations. Energetics of the grain boundary core structures and their correlation with electronic structures were studied by first principles calculation.

An ab-initio study of mechanical, dynamical and electronic properties of MgEu intermetallic

NASA Astrophysics Data System (ADS)

Kumar, S. Ramesh; Jaiganesh, G.; Jayalakshmi, V.

2018-04-01

The theoretical investigation on the mechanical, dynamical and electronic properties of MgEu in CsCl-type structure has been carried out through the ab-initio calculations within the framework of the density functional theory and the density functional perturbation theory. For the purpose, Vienna Ab initio Simulation Package and Phonopy packages were used. Our calculated ground-state properties of MgEu are in good agreement with other available results. Our computed elastic constants and phonon spectrum results suggest that MgEu is mechanically and dynamically stable up to 5 GPa. The thermodynamic quantities as a function of temperatures are also reported and discussed. The band structure, density of states and charge density also calculated to understand the electronic properties of MgEu.

Enhanced and Facet-specific Electrocatalytic Properties of Ag/Bi2Fe4O9 Composite Nanoparticles.

PubMed

Wang, Kai; Xu, Xiaoguang; Lu, Liying; Wang, Haicheng; Li, Yan; Wu, Yong; Miao, Jun; Zhang, Jin Zhong; Jiang, Yong

2018-04-18

Ag/Bi 2 Fe 4 O 9 nanoparticles (BFO NPs) have been synthesized using a two-step approach involving glycine combustion and visible light irradiation. Their structures were characterized in detail using X-ray diffraction, transmission electron microscope, scanning electron microscopy, and scanning transmission electron microscopy techniques. Their electrocatalytic properties were studied through enzymatic glucose detection with an amperometric biosensor. The Ag deposited on selective crystal facets of BFO NPs significantly enhanced their electrocatalytic activity. To gain insights into the origin of the enhanced electrocatalytic activities, we have carried out studies of Ag + reduction and Mn 2+ oxidation reaction at the {200} and {001} facets, respectively. The results suggest effective charge separation on the BFO NP surfaces, which is likely responsible for the enhanced electrocatalytic properties. Furthermore, enhanced ferromagnetism was observed after the Ag deposition on BFO NPs, which may be related to the improved electrocatalytic properties through spin-dependent charge transport. The facet-specific electrocatalytic properties are highly interesting and desired for chemical reactions. This study demonstrates that Ag/BFO NPs are potentially useful for electrocatalytic applications including biosensing and chemical synthesis with high product selectivity.

Structural stability, mechanical properties, electronic structures and thermal properties of XS (X = Ti, V, Cr, Mn, Fe, Co, Ni) binary compounds

NASA Astrophysics Data System (ADS)

Liu, Yangzhen; Xing, Jiandong; Fu, Hanguang; Li, Yefei; Sun, Liang; Lv, Zheng

2017-08-01

The properties of sulfides are important in the design of new iron-steel materials. In this study, first-principles calculations were used to estimate the structural stability, mechanical properties, electronic structures and thermal properties of XS (X = Ti, V, Cr, Mn, Fe, Co, Ni) binary compounds. The results reveal that these XS binary compounds are thermodynamically stable, because their formation enthalpy is negative. The elastic constants, Cij, and moduli (B, G, E) were investigated using stress-strain and Voigt-Reuss-Hill approximation, respectively. The sulfide anisotropy was discussed from an anisotropic index and three-dimensional surface contours. The electronic structures reveal that the bonding characteristics of the XS compounds are a mixture of metallic and covalent bonds. Using a quasi-harmonic Debye approximation, the heat capacity at constant pressure and constant volume was estimated. NiS possesses the largest CP and CV of the sulfides.

Studies on Fusion Welding of High Nitrogen Stainless Steel: Microstructure, Mechanical and corrosion Behaviour

NASA Astrophysics Data System (ADS)

Mohammed, Raffi; Srinivasa Rao, K.; Madhusudhan Reddy, G.

2018-03-01

An attempt has been made in the present investigation to weld high nitrogen steel of 5mm thick plates using various process i.e., shielded metal arc welding (SMAW), gas tungsten arc welding (GTAW) and autogenous electron beam welding (EBW) process. Present work is aimed at studying the microstructural changes and its effects on mechanical properties and corrosion resistance. Microstructure is characterized by optical, scanning electron microscopy and electron back scattered diffraction technique. Vickers hardness, tensile properties, impact toughness and face bend ductility testing of the welds was carried out. Pitting corrosion resistance of welds was determined using potentio-dynamic polarization testing in 3.5%NaCl solution. Results of the present investigation established that SMA welds made using Cr-Mn-N electrode were observed to have a austenite dendritic grain structure in the weld metal and is having poor mechanical properties but good corrosion resistance. GTA welds made using 18Ni (MDN 250) filler wire were observed to have a reverted austenite in martensite matrix of the weld metal and formation of unmixed zone at the fusion boundary which resulted in better mechanical properties and poor corrosion resistance. Fine grains and uniform distribution of delta ferrite in the austenite matrix and narrow width of weld zone are observed in autogeneous electron beam welds. A good combination of mechanical properties and corrosion resistance was achieved for electron beam welds of high nitrogen steel when compared to SMA and GTA welds.

Synthesis Properties and Electron Spin Resonance Properties of Titanic Materials (abstract)

NASA Astrophysics Data System (ADS)

Cho, Jung Min; Lee, Jun; Kim, Tak Hee; Sun, Min Ho; Jang, Young Bae; Cho, Sung June

2009-04-01

Titanic materials were synthesized by hydrothermal method of TiO2 anatase in 10M LiOH, 10M NaOH, and 14M KOH at 130° C for 30 hours. Alkaline media were removed from the synthesized products using 0.1N HCl aqueous solution. The as-prepared samples were characterized by scanning electron microscope, transmission electron microscope, X-ray diffraction, Brunauer-Emmett-Teller isotherm, and electron spin resonance. Different shapes of synthesized products were observed through the typical electron microscope and indicated that the formation of the different morphologies depends on the treatment conditions of highly alkaline media. Many micropores were observed in the cubic or octahedral type of TiO2 samples through the typical electron microscope and Langmuir adsorption-desorption isotherm of liquid nitrogen at 77° K. Electron spin resonance studies have also been carried out to verify the existence of paramagnetic sites such as oxygen vacancies on the titania samples. The effect of alkali metal ions on the morphologies and physicochemical properties of nanoscale titania are discussed.

Theoretical studies of the electronic properties of ceramic materials

NASA Astrophysics Data System (ADS)

Ching, W. Y.

1990-11-01

The first-principles orthogonalized linear combination of atomic orbitals (OLCAO) method for electronic structure studies has been applied to a variety of complex inorganic crystals. The theory and the practice of the OLCAO method in the local density approximation are discussed in detail. Recent progress in the study of electronic and optical properties of a large list of ceramic systems are summarized. Eight selected topics on different ceramic crystals focusing on specific points of interest are presented as examples. The materials discussed are AlN, Cu2O, beta-Si3N4, Y2O3, LiB3O5, ferroelectric crystals, Fe-B compounds, and the YBa2Cu3O7 superconductor.

To study the effect of doping concentration of silver on structural and optical properties of cadmium oxide (CdO) nanostructure

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

Kumar, Rajesh, E-mail: rkkaushik06@gmail.com; Dept. of Physics, Vaish College of Engineering, Rohtak-124001, Haryana; Sharma, Ashwani

The present work deals with study of structural and optical properties of Silver (Ag) doped Cadmium oxide (CdO) nanostructured synthesized by Chemical Co-precipitation Techniques followed by calcinations at small temperature. The doping concentrations were changing from 0.1 to 10 at% respectively. Structural analysis study of these calcined materials is carried out by X-ray diffraction (XRD), Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM). The optical properties of calcined samples were investigating by Fourier transformation infrared (FTIR)spectroscopy, UV-Visible Spectroscopy (UV-Vis). The structural properties analysis results revels that crystallite size are in the range of nano region and TEM results aremore » quite in accordance with XRD results.« less

Scalable transfer of vertical graphene nanosheets for flexible supercapacitor applications

NASA Astrophysics Data System (ADS)

Sahoo, Gopinath; Ghosh, Subrata; Polaki, S. R.; Mathews, Tom; Kamruddin, M.

2017-10-01

Vertical graphene nanosheets (VGN) are the material of choice for application in next-generation electronic devices. The growing demand for VGN-based flexible devices for the electronics industry brings in restriction on VGN growth temperature. The difficulty associated with the direct growth of VGN on flexible substrates can be overcome by adopting an effective strategy of transferring the well-grown VGN onto arbitrary flexible substrates through a soft chemistry route. In the present study, we report an inexpensive and scalable technique for the polymer-free transfer of VGN onto arbitrary substrates without disrupting its morphology, structure, and properties. After transfer, the morphology, chemical structure, and electrical properties are analyzed by scanning electron microscopy, Raman spectroscopy, x-ray photoelectron spectroscopy, and four-probe resistive methods, respectively. The wetting properties are studied from the water contact angle measurements. The observed results indicate the retention of morphology, surface chemistry, structure, and electronic properties. Furthermore, the storage capacity of the transferred VGN-based binder-free and current collector-free flexible symmetric supercapacitor device is studied. A very low sheet resistance of 670 Ω/□ and excellent supercapacitance of 158 μF cm-2 with 86% retention after 10 000 cycles show the prospect of the damage-free VGN transfer approach for the fabrication of flexible nanoelectronic devices.

First-Principles Study of the Electronic Structure and Bonding Properties of X8C46 and X8B6C40 (X: Li, Na, Mg, Ca) Carbon Clathrates

NASA Astrophysics Data System (ADS)

KoleŻyński, Andrzej; Szczypka, Wojciech

2016-03-01

Results from theoretical analysis of the crystal structure, electronic structure, and bonding properties of C46 and B6C40 carbon clathrates doped with selected alkali and alkaline earth metals cations (Li, Na, Mg, Ca) are presented. The ab initio calculations were performed by means of the WIEN2k package (full potential linearized augmented plane wave method (FP-LAPW) within density functional theory (DFT)) with PBESol and modified Becke-Johnson exchange-correlation potentials used in geometry optimization and electronic structure calculations, respectively. The bonding properties were analyzed by applying Bader's quantum theory of atoms in molecules formalism to the topological properties of total electron density obtained from ab initio calculations. Analysis of the results obtained (i.a. equilibrium geometry, equation of state, cohesive energy, band structure, density of states—both total and projected on to particular atoms, and topological properties of bond critical points and net charges of topological atoms) is presented in detail.

Structural and optical properties of WTe2 single crystals synthesized by DVT technique

NASA Astrophysics Data System (ADS)

Dixit, Vijay; Vyas, Chirag; Pathak, V. M.; Soalanki, G. K.; Patel, K. D.

2018-05-01

Layered transition metal di-chalcogenide (LTMDCs) crystals have attracted much attention due to their potential in optoelectronic device applications recently due to realization of their monolayer based structures. In the present investigation we report growth of WTe2 single crystals by direct vapor transport (DVT) technique. These crystals are then characterized by energy dispersive analysis of x-rays (EDAX) to study stoichiometric composition after growth. The structural properties are studied by x-ray diffraction (XRD) and selected area electron diffraction (SAED) is used to confirm orthorhombic structure of grown WTe2 crystal. Surface morphological properties of the crystals are also studied by scanning electron microscope (SEM). The optical properties of the grown crystals are studied by UV-Visible spectroscopy which gives direct band gap of 1.44 eV for grown WTe2 single crystals.

Unexpected electronic perturbation effects of simple PEG environments on the optical properties of small cadmium chalcogenide clusters

NASA Astrophysics Data System (ADS)

Fukunaga, Naoto; Konishi, Katsuaki

2015-12-01

Poly(ethylene glycol) (PEG) has been widely used for the surface protection of inorganic nanoobjects because of its virtually `inert' nature, but little attention has been paid to its inherent electronic impacts on inorganic cores. Herein, we definitively show, through studies on optical properties of a series of PEG-modified Cd10Se4(SR)10 clusters, that the surrounding PEG environments can electronically affect the properties of the inorganic core. For the clusters with PEG units directly attached to an inorganic core (R = (CH2CH2O)nOCH3, 1-PEGn, n = 3, ~7, ~17, ~46), the absorption bands, associated with the low-energy transitions, continuously blue-shifted with the increasing PEG chain length. The chain length dependencies were also observed in the photoluminescence properties, particularly in the excitation spectral profiles. By combining the spectral features of several PEG17-modified clusters (2-Cm-PEG17 and 3) whose PEG and core units are separated by various alkyl chain-based spacers, it was demonstrated that sufficiently long PEG units, including PEG17 and PEG46, cause electronic perturbations in the cluster properties when they are arranged near the inorganic core. These unique effects of the long-PEG environments could be correlated with their large dipole moments, suggesting that the polarity of the proximal chemical environment is critical when affecting the electronic properties of the inorganic cluster core.Poly(ethylene glycol) (PEG) has been widely used for the surface protection of inorganic nanoobjects because of its virtually `inert' nature, but little attention has been paid to its inherent electronic impacts on inorganic cores. Herein, we definitively show, through studies on optical properties of a series of PEG-modified Cd10Se4(SR)10 clusters, that the surrounding PEG environments can electronically affect the properties of the inorganic core. For the clusters with PEG units directly attached to an inorganic core (R = (CH2CH2O)nOCH3, 1-PEGn, n = 3, ~7, ~17, ~46), the absorption bands, associated with the low-energy transitions, continuously blue-shifted with the increasing PEG chain length. The chain length dependencies were also observed in the photoluminescence properties, particularly in the excitation spectral profiles. By combining the spectral features of several PEG17-modified clusters (2-Cm-PEG17 and 3) whose PEG and core units are separated by various alkyl chain-based spacers, it was demonstrated that sufficiently long PEG units, including PEG17 and PEG46, cause electronic perturbations in the cluster properties when they are arranged near the inorganic core. These unique effects of the long-PEG environments could be correlated with their large dipole moments, suggesting that the polarity of the proximal chemical environment is critical when affecting the electronic properties of the inorganic cluster core. Electronic supplementary information (ESI) available: Details of synthetic procedures and characterisation data of the PEGylated thiols and clusters and additional absorption, photoluminescence emission and excitation spectral data. See DOI: 10.1039/c5nr06307h

Electronic properties of bimetallic metal–organic frameworks (MOFs): Tailoring the density of electronic states through MOF modularity

DOE PAGES

Dolgopolova, Ekaterina A.; Brandt, Amy J.; Ejegbavwo, Otega A.; ...

2017-03-18

The development of porous well-defined hybrid materials (e.g., metal-organic frameworks or MOFs) will add a new dimension to a wide number of applications ranging from supercapacitors and electrodes to 'smart' membranes and thermoelectrics. From this perspective, the understanding and tailoring of the electronic properties of MOFs are key fundamental challenges that could unlock the full potential of these materials. In this work, we focused on the fundamental insights responsible for the electronic properties of three distinct classes of bimetallic systems, M x-yM' y-MOFs, M xM' y- MOFs, and M x(ligand-M' y)-MOFs, in which the second metal (M') incorporation occurs throughmore » (i) metal (M) replacement in the framework nodes (type I), (ii) metal node extension (type II), and (iii) metal coordination to the organic ligand (type III), respectively. We employed microwave conductivity, X-ray photoelectron spectroscopy, diffuse reflectance spectroscopy, powder X-ray diffraction, inductively coupled plasma atomic emission spectroscopy, pressed-pellet conductivity, and theoretical modeling to shed light on the key factors responsible for the tunability of MOF electronic structures. Experimental prescreening of MOFs was performed based on changes in the density of electronic states near the Fermi edge, which was used as a starting point for further selection of suitable MOFs. As a result, we demonstrated that the tailoring of MOF electronic properties could be performed as a function of metal node engineering, framework topology, and/or the presence of unsaturated metal sites while preserving framework porosity and structural integrity. Finally, these studies unveil the possible pathways for transforming the electronic properties of MOFs from insulating to semiconducting, as well as provide a blueprint for the development of hybrid porous materials with desirable electronic structures.« less

Nanoribbons: From fundamentals to state-of-the-art applications

NASA Astrophysics Data System (ADS)

Yagmurcukardes, M.; Peeters, F. M.; Senger, R. T.; Sahin, H.

2016-12-01

Atomically thin nanoribbons (NRs) have been at the forefront of materials science and nanoelectronics in recent years. State-of-the-art research on nanoscale materials has revealed that electronic, magnetic, phononic, and optical properties may differ dramatically when their one-dimensional forms are synthesized. The present article aims to review the recent advances in synthesis techniques and theoretical studies on NRs. The structure of the review is organized as follows: After a brief introduction to low dimensional materials, we review different experimental techniques for the synthesis of graphene nanoribbons (GNRs) with their advantages and disadvantages. In addition, theoretical investigations on width and edge-shape-dependent electronic and magnetic properties, functionalization effects, and quantum transport properties of GNRs are reviewed. We then devote time to the NRs of the transition metal dichalcogenides (TMDs) family. First, various synthesis techniques, E-field-tunable electronic and magnetic properties, and edge-dependent thermoelectric performance of NRs of MoS2 and WS2 are discussed. Then, strongly anisotropic properties, growth-dependent morphology, and the weakly width-dependent bandgap of ReS2 NRs are summarized. Next we discuss TMDs having a T-phase morphology such as TiSe2 and stable single layer NRs of mono-chalcogenides. Strong edge-type dependence on characteristics of GaS NRs, width-dependent Seebeck coefficient of SnSe NRs, and experimental analysis on the stability of ZnSe NRs are reviewed. We then focus on the most recently emerging NRs belonging to the class of transition metal trichalcogenides which provide ultra-high electron mobility and highly anisotropic quasi-1D properties. In addition, width-, edge-shape-, and functionalization-dependent electronic and mechanical properties of blackphosphorus, a monoatomic anisotropic material, and studies on NRs of group IV elements (silicene, germanene, and stanene) are reviewed. Observation of substrate-independent quantum well states, edge and width dependent properties, the topological phase of silicene NRs are reviewed. In addition, H2 concentration-dependent transport properties and anisotropic dielectric function of GeNRs and electric field and strain sensitive I-V characteristics of SnNRs are reviewed. We review both experimental and theoretical studies on the NRs of group III-V compounds. While defect and N-termination dependent conductance are highlighted for boron nitride NRs, aluminum nitride NRs are of importance due to their dangling bond, electric field, and strain dependent electronic and magnetic properties. Finally, superlattice structure of NRs of GaN/AlN, Si/Ge, G/BN, and MoS2/WS2 is reviewed.

Studies of electronic and magnetic properties of LaVO3 thin film

NASA Astrophysics Data System (ADS)

Jana, Anupam; Karwal, Sharad; Choudhary, R. J.; Phase, D. M.

2018-04-01

We have investigated the electronic and magnetic properties of pulsed laser deposited Mott insulator LaVO3 (LVO) thin film. Structural characterization revels the single phase [00l] oriented LVO thin film. Enhancement of out of plane lattice parameter indicates the compressively strained LVO film. Electron spectroscopic studies demonstrate that vanadium is present in V3+ state. An energy dispersive X-ray spectroscopic study ensures the stoichiometric growth of the film. Very smooth surface is observed in scanning electron micrograph. Colour mapping for elemental distribution reflect the homogeneity of LVO film. The bifurcation between zero-field-cooled and Field-cooled curves clearly points towards the weak ferromagnetic phase presence in compressively strained LVO thin film. A finite value of coercivity at 300 K reflects the possibility of room temperature ferromagnetism of LVO thin film.

The Effects of Molecular Properties on Ready Biodegradation of Aromatic Compounds in the OECD 301B CO2 Evolution Test.

PubMed

He, Mei; Mei, Cheng-Fang; Sun, Guo-Ping; Li, Hai-Bei; Liu, Lei; Xu, Mei-Ying

2016-07-01

Ready biodegradation is the primary biodegradability of a compound, which is used for discriminating whether a compound could be rapidly and readily biodegraded in the natural ecosystems in a short period and has been applied extensively in the environmental risk assessment of many chemicals. In this study, the effects of 24 molecular properties (including 2 physicochemical parameters, 10 geometrical parameters, 6 topological parameters, and 6 electronic parameters) on the ready biodegradation of 24 kinds of synthetic aromatic compounds were investigated using the OECD 301B CO2 Evolution test. The relationship between molecular properties and ready biodegradation of these aromatic compounds varied with molecular properties. A significant inverse correlation was found for the topological parameter TD, five geometrical parameters (Rad, CAA, CMA, CSEV, and N c), and the physicochemical parameter K ow, and a positive correlation for two topological parameters TC and TVC, whereas no significant correlation was observed for any of the electronic parameters. Based on the correlations between molecular properties and ready biodegradation of these aromatic compounds, the importance of molecular properties was demonstrated as follows: geometrical properties > topological properties > physicochemical properties > electronic properties. Our study first demonstrated the effects of molecular properties on ready biodegradation by a number of experiment data under the same experimental conditions, which should be taken into account to better guide the ready biodegradation tests and understand the mechanisms of the ready biodegradation of aromatic compounds.

Designing a porous-crystalline structure of β-Ga2O3: a potential approach to tune its opto-electronic properties.

PubMed

Banerjee, Swastika; Jiang, Xiangwei; Wang, Lin-Wang

2018-04-04

β-Ga2O3 has drawn recent attention as a state-of-the-art electronic material due to its stability, optical transparency and appealing performance in power devices. However, it has also found a wider range of opto-electronic applications including photocatalysis, especially in its porous form. For such applications, a lower band gap must be obtained and an electron-hole spatial separation would be beneficial. Like many other metal oxides (e.g. Al2O3), Ga2O3 can also form various types of porous structure. In the present study, we investigate how its optical and electronic properties can be changed in a particular porous structure with stoichiometrically balanced and extended vacancy channels. We apply a set of first principles computational methods to investigate the formation and the structural, dynamic, and opto-electronic properties. We find that such an extended vacancy channel is mechanically stable and has relatively low formation energy. We also find that this results in a spatial separation of the electron and hole, forming a long-lived charge transfer state that has desirable characteristics for a photocatalyst. In addition, the electronic band gap reduces to the vis-region unlike the transparency in the pure β-Ga2O3 crystal. Thus, our systematic study is promising for the application of such a porous structure of β-Ga2O3 as a versatile electronic material.

Five- and six-electron harmonium atoms: Highly accurate electronic properties and their application to benchmarking of approximate 1-matrix functionals

NASA Astrophysics Data System (ADS)

Cioslowski, Jerzy; Strasburger, Krzysztof

2018-04-01

Electronic properties of several states of the five- and six-electron harmonium atoms are obtained from large-scale calculations employing explicitly correlated basis functions. The high accuracy of the computed energies (including their components), natural spinorbitals, and their occupation numbers makes them suitable for testing, calibration, and benchmarking of approximate formalisms of quantum chemistry and solid state physics. In the case of the five-electron species, the availability of the new data for a wide range of the confinement strengths ω allows for confirmation and generalization of the previously reached conclusions concerning the performance of the presently known approximations for the electron-electron repulsion energy in terms of the 1-matrix that are at heart of the density matrix functional theory (DMFT). On the other hand, the properties of the three low-lying states of the six-electron harmonium atom, computed at ω = 500 and ω = 1000, uncover deficiencies of the 1-matrix functionals not revealed by previous studies. In general, the previously published assessment of the present implementations of DMFT being of poor accuracy is found to hold. Extending the present work to harmonically confined systems with even more electrons is most likely counterproductive as the steep increase in computational cost required to maintain sufficient accuracy of the calculated properties is not expected to be matched by the benefits of additional information gathered from the resulting benchmarks.

Optical, electrochemical and thermal properties of Mn2+ doped CdS nanoparticles

NASA Astrophysics Data System (ADS)

Muruganandam, S.; Anbalagan, G.; Murugadoss, G.

2015-08-01

Mn2+ doped (1-5 and 10 %) CdS nanoparticles have been synthesized by the chemical precipitation method using polyvinylpyrrolidone as a capping agent. The particle size, morphology and optical properties have been studied by X-ray powder diffraction, transmission electron microscopy, UV-Visible and photoluminescence spectroscopy. Powder diffraction data have confirmed that the crystallite size is around 2-5 nm. The band gap of the nanoparticles has been calculated using UV-Visible absorption spectra. An optimum concentration, Mn2+ (3 %) has been selected by optical study. The functional groups of the capping agent have been identified by fourier transform infrared spectroscopy study. The presence of dopant (Mn2+) has been confirmed by electron paramagnetic resonance spectroscopy. Thermal properties of CdS:Mn2+ have been analyzed using thermogravimetric-differential thermal analyser. The electrochemical properties of the undoped and doped samples have been studied by cyclic voltammetry for electrode applications. In addition, magnetic properties of Mn2+ doped CdS have been studied using a vibrating sample magnetometer.

Effects of mechanical strain on the performance of germanene sheets: Strength, failure behavior, and electronic structure

NASA Astrophysics Data System (ADS)

Ding, Ning; Wang, Huan; Liu, Long; Guo, Weimin; Chen, Xiangfeng; Wu, Chi-Man Lawrence

2018-02-01

As a two-dimensional material with a low-buckling structure, germanene has attracted considerable interest because of its excellent physical properties, such as massless Dirac fermions and quantum spin Hall effect. The mechanical characteristics of germanene are of the utmost importance when one is assessing its viability for nanodevices, especially for ones with defects. In this work, the stabilities, mechanical properties, and changes in electronic properties under mechanical strain for both pristine and defective germanene sheets were studied and analyzed with use of density functional theory. The mechanical properties of defect-free germanene exhibited obvious anisotropy along different directions. The mechanical properties of germanene sheets exhibited high sensitivity to the defect parameters, such as the linear density of vacancies, the width of the cracks, and the inflection angles caused by the grain boundaries. In addition, the applied mechanical strain changed the electronic properties of germanene to a large extent. The information obtained will be useful for the understanding and potential application of germanene.

Modification of the electrical, optical and thermal properties of L-Arginine Perchlorate single crystals by 5 kGy and 8 kGy electron beam irradiation for optoelectronic devices

NASA Astrophysics Data System (ADS)

Thomas, Prince; Santhosh Kumar, R.; Sreekanth, G.; John, Bitto; Sanjeev, Ganesh; Joseph, Ginson P.

2017-11-01

This paper attempts to elucidate the effect of 5 kGy and 8 kGy electron irradiation on the optical, thermal and electrical properties of a prominent amino acid crystal, L-Arginine Perchlorate (LAPCl) grown by low-temperature solution growth technique. Optical absorption studies revealed that the UV lower cut-off wavelength shift towards the higher wavelength region (Red shift), the optical band gap of LAPCl were found to be decreasing while the Urbach energy was found to be increasing with increasing the dosage of irradiation. Fourier Transform Infrared (FT-IR) spectroscopic result showed that peak intensities corresponding to typical bonding increase with the increase in electron beam irradiation dosage. Electrical studies revealed that the dielectric constant, loss and conductivity of the sample increases with increasing the dosage of irradiation. The behaviour of electrical properties on temperature and thermal properties has also been investigated.

Structural and magnetic properties of nanostructured composites (SrFe12O19)x(CaCu3Ti4O12)1-x

NASA Astrophysics Data System (ADS)

Gavrilova, T. P.; Deeva, J. A.; Yatsyk, I. V.; Yagfarova, A. R.; Gilmutdinov, I. F.; Lyadov, N. M.; Milovich, F. O.; Chupakhina, T. I.; Eremina, R. M.

2018-05-01

(SrFe12O19)x(CaCu3Ti4O12)1-x (x = 0.01, 0.03, 0.07, 0.1) composites were synthesized using a solid state method, while the pre-synthesized strontium hexaferrite SrFe12O19 (SFO) was added to the stoichiometric amount of CaO, CuO and TiO oxides to form the CaCu3Ti4O12 (CCTO) structure around SFO microinclusions. The structural and microstructural properties of obtained composites were studied by X-ray diffraction, scanning electron microscopy and transmission electron microscopy techniques. The magnetic properties were studied by electron spin resonance and magnetometry methods. Based on all experimental data we can conclude, that SFOxCCTO1-x nanostructured composites were formed only for concentrations x = 0.03 and x = 0.07, where SFO nanoinclusions are inside CCTO matrix, that leads to the strong mutual influence of the magnetic properties of both component.

Electronic, structural, and thermodynamic properties of mixed actinide dioxides (U, Pu, Am) O2 from hybrid density functional theory

NASA Astrophysics Data System (ADS)

Ma, Li; Ray, Asok K.

2010-03-01

As a continuation of our studies of pure actinide metals using hybrid density functional theory,footnotetextR. Atta-Fynn and A. K. Ray, Europhysics Letters, 85, 27008-p1- p6 (2009); Chemical Physics Letters, 482, 223-227 (2009). we present here a systematic study of the electronic and geometric structure properties of mixed actinide dioxides, U0.5Pu0.5O2, U0.5Am0.5O2, Pu0.5Am0.5 O2 and U0.8Pu0.2O2. The fraction of exact Hartree-Fock exchange used was 40%. To investigate the effect of spin-orbit coupling on the ground state electronic and geometric structure properties, computations have been carried out at two theoretical levels, one at the scalar-relativistic level with no spin-orbit coupling and one at the fully relativistic level with spin-orbit coupling. Thermodynamic properties have been calculated by a coupling of first-principles calculation and lattice dynamics.

Effect of (Ag, Sn) Doping on the Structure and Optical Properties of Au Nanocluster

NASA Astrophysics Data System (ADS)

Balu, Radhakrishnan; Karna, Shashi

2014-03-01

Noble metal nanoclusters (NCs) consisting of a few to 35 atoms in size in the sub 2 nm range dimension are considered to be nontoxic as opposed to nanoparticles that are cytotoxic. Also, due to the quantum confinement of electrons, these NCs exhibit atom-like energy spectrum and display fluorescent properties useful in a wide range of applications, including medical diagnosis. The unique features of NCs such as size-tunable optical properties, intense fluorescence in the visible, and biocompatibility have stimulated an active area of investigation of noble metal NCs comprised of Au, Ag, Cu, and Pt. Furthermore, the electronic properties of nanoclusters can be modified by combining them with other elements. In this study, we consider the space-filled configuration of Au32 NC and investigate the effects of Ag and Sn atom incorporation on geometry and electronic spectrum. Our study suggests that Ag and Sn doping of Au32 NC red-shifts the absorption maximum and also reduces the oscillator strength.

First-Principles Study of Electronic Structure, Mechanical, and Thermoelectric Properties of Ternary Palladates CdPd3O4 and TlPd3O4

NASA Astrophysics Data System (ADS)

Khan, Amin; Ali, Zahid; Khan, Imad; Ahmad, Iftikhar

2018-03-01

Ternary palladates CdPd3O4 and TlPd3O4 have been studied theoretically using the generalized gradient approximation (GGA), modified Becke-Johnson, and spin-orbit coupling (GGA-SOC) exchange-correlation functionals in the density functional theory (DFT) framework. From the calculated ground-state properties, it is found that SOC effects are dominant in these palladates. Mechanical properties reveal that both compounds are ductile in nature. The electronic band structures show that CdPd3O4 is metallic, whereas TlPd3O4 is an indirect-bandgap semiconductor with energy gap of 1.1 eV. The optical properties show that TlPd3O4 is a good dielectric material. The dense electronic states, narrow-gap semiconductor nature, and Seebeck coefficient of TlPd3O4 suggest that it could be used as a good thermoelectric material. The magnetic susceptibility calculated by post-DFT treatment confirmed the paramagnetic behavior of these compounds.

ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2).

PubMed

Ostadhossein, Alireza; Rahnamoun, Ali; Wang, Yuanxi; Zhao, Peng; Zhang, Sulin; Crespi, Vincent H; van Duin, Adri C T

2017-02-02

Two-dimensional layers of molybdenum disulfide, MoS 2 , have been recognized as promising materials for nanoelectronics due to their exceptional electronic and optical properties. Here we develop a new ReaxFF reactive potential that can accurately describe the thermodynamic and structural properties of MoS 2 sheets, guided by extensive density functional theory simulations. This potential is then applied to the formation energies of five different types of vacancies, various vacancy migration barriers, and the transition barrier between the semiconducting 2H and metallic 1T phases. The energetics of ripplocations, a recently observed defect in van der Waals layers, is examined, and the interplay between these defects and sulfur vacancies is studied. As strain engineering of MoS 2 sheets is an effective way to manipulate the sheets' electronic and optical properties, the new ReaxFF description can provide valuable insights into morphological changes that occur under various loading conditions and defect distributions, thus allowing one to tailor the electronic properties of these 2D crystals.

Structural, electronic and vibrational properties of lanthanide monophosphide at high pressure

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

Panchal, J. M., E-mail: amitjignesh@yahoo.co.in; Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat; Joshi, Mitesh

2016-05-06

A first-principles plane wave self-consistent method with the ultra-soft-pseudopotential scheme in the framework of the density functional theory (DFT) is performed to study structural, electronic and vibrational properties of LaP for Rock-salt (NaCl/Bl) and Cesium-chloride (CsCl/B2) phases. The instability of Rock-salt (NaCl/Bl) phases around the transition is discussed. Conclusions based on electronic energy band structure, density of state, phonon dispersion and phonon density of states in both phases are outlined. The calculated results are consistence and confirm the successful applicability of quasi-harmonic phonon theory for structural instability studies for the alloys.

a Moessbauer Effect and Fenske-Hall Molecular Orbital Study of the Electronic Properties of Organoiron Clusters.

NASA Astrophysics Data System (ADS)

Buhl, Margaret Linn

The electronic properties of trinuclear iron, tetranuclear iron butterfly, iron-cobalt, and iron-copper clusters have been studied experimentally at 78K by the Mossbauer effect and theoretically by Fenske-Hall molecular orbital calculations. The Mossbauer effect isomer shift is very sensitive to the differences in the iron s-electron densities in these clusters and, as expected, decreases as the sum of the iron 4s Mulliken population and the Clementi and Raimondi effective nuclear charge increases. The molecular orbital wave functions and the Mulliken atomic charges are used to calculate the electric field gradient at the metal nuclei and the iron Mossbauer effect quadrupole splittings. The valence contribution was found to be the major component of the electric field gradient in all the clusters studied. In general the calculated value of Delta E_ {Q} is larger than the observed value, as a result of neglect of the valence Sternheimer factor, R. The metal charge depends upon its electronegativity and upon the nature of its Lewis base ligands. The carbonyl ligand carbon charge becomes more positive as the metal electronegativity increases. The oxygen charge becomes more negative as the anionic cluster charge increases, and in so doing, yields the maximum anionic charge separation. The electronic properties of the terminal carbonyl ligands are similar to those of carbon monoxide, whereas the electronic properties of the bridging carbonyl ligands are similar to those of the carbonyl group found in aldehydes and ketones.

Structure, Electronic Properties, and Electrochemical Behavior of a Boron-Doped Diamond/Quartz Optically Transparent Electrode.

PubMed

Wächter, Naihara; Munson, Catherine; Jarošová, Romana; Berkun, Isil; Hogan, Timothy; Rocha-Filho, Romeu C; Swain, Greg M

2016-10-26

The morphology, microstructure, chemistry, electronic properties, and electrochemical behavior of a boron-doped nanocrystalline diamond (BDD) thin film grown on quartz were evaluated. Diamond optically transparent electrodes (OTEs) are useful for transmission spectroelectrochemical measurements, offering excellent stability during anodic and cathodic polarization and exposure to a variety of chemical environments. We report on the characterization of a BDD OTE by atomic force microscopy, optical spectroscopy, Raman spectroscopic mapping, alternating-current Hall effect measurements, X-ray photoelectron spectroscopy, and electrochemical methods. The results reported herein provide the first comprehensive study of the relationship between the physical and chemical structure and electronic properties of a diamond OTE and the electrode's electrochemical activity.

Electronic transport properties of some liquid semiconductor

NASA Astrophysics Data System (ADS)

Sonvane, Y. A.; Thakor, P. B.; Jani, A. R.

2012-06-01

Electronic transport properties like electrical resistivity (ρ) and thermoelectric power (Q) of liquid semiconductor (Si, Ga, Ge, In, Sn, Tl and Bi) are calculated in the present study. Our well established single parametric model potential alongwith Percus Yevick hard sphere (PYHS) reference system are used to describe the structural information. To see the influence of exchange and correlation effect, Hartree, Taylor and Sarkar et al local field correlation functions are used. From present results, it is seen that good agreements between present results and experimental data have been achieved. Lastly we conclude that our model potential successfully produces the data of electronic transport properties for some liquid semiconductor (Si, Ga, Ge, In, Sn, Tl and Bi).

Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity

NASA Astrophysics Data System (ADS)

Huang, Bing; von Lilienfeld, O. Anatole

2016-10-01

The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Inspired by the postulates of quantum mechanics, we introduce a hierarchy of representations which meet uniqueness and target similarity criteria. To systematically control target similarity, we simply rely on interatomic many body expansions, as implemented in universal force-fields, including Bonding, Angular (BA), and higher order terms. Addition of higher order contributions systematically increases similarity to the true potential energy and predictive accuracy of the resulting ML models. We report numerical evidence for the performance of BAML models trained on molecular properties pre-calculated at electron-correlated and density functional theory level of theory for thousands of small organic molecules. Properties studied include enthalpies and free energies of atomization, heat capacity, zero-point vibrational energies, dipole-moment, polarizability, HOMO/LUMO energies and gap, ionization potential, electron affinity, and electronic excitations. After training, BAML predicts energies or electronic properties of out-of-sample molecules with unprecedented accuracy and speed.

Electronic and transport properties of Cobalt-based valence tautomeric molecules and polymers

NASA Astrophysics Data System (ADS)

Chen, Yifeng; Calzolari, Arrigo; Buongiorno Nardelli, Marco

2011-03-01

The advancement of molecular spintronics requires further understandings of the fundamental electronic structures and transport properties of prototypical spintronics molecules and polymers. Here we present a density functional based theoretical study of the electronic structures of Cobalt-based valence tautomeric molecules Co III (SQ)(Cat)L Co II (SQ)2 L and their polymers, where SQ refers to the semiquinone ligand, and Cat the catecholate ligand, while L is a redox innocent backbone ligand. The conversion from low-spin Co III ground state to high-spin Co II excited state is realized by imposing an on-site potential U on the Co atom and elongating the Co-N bond. Transport properties are subsequently calculated by extracting electronic Wannier functions from these systems and computing the charge transport in the ballistic regime using a Non-Equilibrium Green's Function (NEGF) approach. Our transport results show distinct charge transport properties between low-spin ground state and high-spin excited state, hence suggesting potential spintronics devices from these molecules and polymers such as spin valves.

State-specific transport properties of electronically excited Ar and C

NASA Astrophysics Data System (ADS)

Istomin, V. A.; Kustova, E. V.

2018-05-01

In the present study, a theoretical model of state-resolved transport properties in electronically excited atomic species developed earlier is applied to argon and carbon atomic species. It is shown that for Ar and C, similarly to the case of atomic nitrogen and oxygen, the Slater-like models can be applied to calculate diameters of electronically excited atoms. Using the Slater-like model it is shown that for half-filled N (2 px1py1pz1) and full-filled Ar (3 px2py2pz2) electronic shells the growth of atomic radius goes slowly compared to C (2 px1py1) and O (2 px2py1pz1). The effect of collision diameters on the transport properties of Ar and C is evaluated. The influence of accounted number of electronic levels on the transport coefficients is examined for the case of Boltzmann distributions over electronic energy levels. It is emphasized that in the temperature range 1000-14000 K, for Boltzmann-like distributions over electronic states the number of accounted electronic levels do not influence the transport coefficients. Contrary to this, for higher temperatures T > 14000 K this effect becomes of importance, especially for argon.

Electronic properties of BN-doped bilayer graphene and graphyne in the presence of electric field

NASA Astrophysics Data System (ADS)

Majidi, R.; Karami, A. R.

2013-11-01

In the present paper, we have used density functional theory to study electronic properties of bilayer graphene and graphyne doped with B and N impurities in the presence of electric field. It has been demonstrated that a band gap is opened in the band structures of the bilayer graphene and graphyne by B and N doping. We have also investigated influence of electric field on the electronic properties of BN-doped bilayer graphene and graphyne. It is found that the band gaps induced by B and N impurities are increased by applying electric field. Our results reveal that doping with B and N, and applying electric field are an effective method to open and control a band gap which is useful to design carbon-based next-generation electronic devices.

Lithium effect on the electronic properties of porous silicon for energy storage applications: a DFT study.

PubMed

González, I; Sosa, A N; Trejo, A; Calvino, M; Miranda, A; Cruz-Irisson, M

2018-05-23

Theoretical studies on the effect of Li on the electronic properties of porous silicon are still scarce; these studies could help us in the development of Li-ion batteries of this material which overcomes some limitations that bulk silicon has. In this work, the effect of interstitial and surface Li on the electronic properties of porous Si is studied using the first-principles density functional theory approach and the generalised gradient approximation. The pores are modeled by removing columns of atoms of an otherwise perfect Si crystal, dangling bonds of all surfaces are passivated with H atoms, and then Li is inserted on interstitial positions on the pore wall and compared with the replacement of H atoms with Li. The results show that the interstitial Li creates effects similar to n-type doping where the Fermi level is shifted towards the conduction band with band crossings of the said level thus acquiring metallic characteristics. The surface Li introduces trap-like states in the electronic band structures which increase as the number of Li atom increases with a tendency to become metallic. These results could be important for the application of porous Si nanostructures in Li-ion batteries technology.

Modification of the electronic properties of hexagonal boron-nitride in BN/graphene vertical heterostructures

DOE PAGES

Pan, Minghu; Liang, Liangbo; Lin, Wenzhi; ...

2016-09-28

Van der Waals (vdW) heterostructures consist of isolated atomic planar structures, assembled layer- by-layer into desired structures in a well-defined sequence. Graphene deposited on hexagonal boron nitride (h-BN) has been first considered as a testbed system for vdW heterostructures, and many others have been demonstrated both theoretically and experimentally, revealing many attractive properties and phenomena. However, much less emphasis has been placed on how graphene actively affects h-BN properties. Here, we perform local probe measurements on single-layer h-BN grown over graphene and highlight the manifestation of a proximity effect that significantly affects the electronic properties of h-BN due to itsmore » coupling with the underlying graphene. We find electronic states originating from the graphene layer and the Cu substrate to be injected into the wide electronic gap of the h-BN top layer. Such proximity effect is further confirmed in a study of the variation of h-BN in-gap states with interlayer couplings, elucidated using a combination of topographical/ spectroscopic measurements and first-principles density functional theory calculations. In conclusion, the findings of this work indicate the potential of mutually engineering electronic properties of the components of vdW heterostructures.« less

Fermi Surface Properties, Metamagnetic Transition and Quantum Phase Transition of CeRu2Si2 and Its Alloys Probed by the dHvA Effect

NASA Astrophysics Data System (ADS)

Aoki, Haruyoshi; Kimura, Noriaki; Terashima, Taichi

2014-07-01

This article describes the Fermi surface properties of CeRu2Si2 and its alloy systems CeRu2(SixGe1-x)2 and CexLa1-xRu2Si2 studied by the de Haas-van Alphen (dHvA) effect. We pay particular attention to how the Fermi surface properties and the f electron state change with magnetic properties, in particular how they change associated with metamagnetic transition and quantum phase transition. After summarizing the important physical properties of CeRu2Si2, we present the magnetic phase diagrams of CeRu2(SixGe1-x)2 and CexLa1-xRu2Si2 as a function of temperature, magnetic field and concentration x. From the characteristic features of the magnetic phase diagram, we argue that the ferromagnetic interaction in addition to the antiferromagnetic interaction and the Kondo effect is responsible for the magnetic properties and that the metamagnetic transitions in these systems are relevant to the ferromagnetic interaction. We summarize the Fermi surface properties of CeRu2Si2 in fields below the metamagnetic transition where the f electron state is now well understood theoretically as well as experimentally. We present experimental results in fields above the metamagnetic transitions in CeRu2(SixGe1-x)2 and CexLa1-xRu2Si2 as well as CeRu2Si2 to show that the Fermi surface properties above the metamagnetic transitions are significantly different from those below in many important aspects. We argue that the Fermi surface properties above the metamagnetic transitions are not appropriately described in terms of either itinerant or localized f electron. The experimental results in fields below the metamagnetic transitions in CeRu2(SixGe1-x)2 and CexLa1-xRu2Si2 are presented to discuss the f electron state in the ground state. The Fermi surface properties of dilute Kondo alloys of CexLa1-xRu2Si2 have been revealed as a function of Ce concentration and temperature. We show that the f electron state can be regarded as itinerant in the ground state together with the definition of the term "itinerant" in this case. The Fermi surface properties are measured also in high concentration alloys of CeRu2(SixGe1-x)2 and CexLa1-xRu2Si2 as a function of x. With the help of the angle resolved photoemission spectroscopy studies, we show that the f electron nature does not change at the quantum phase transition between the paramagnetic and antiferromagnetic phases. However, the picture for the f electron state may be ambiguous and depend on which property one considers in the magnetic states of these systems. The ambiguity and confusion of the f electron state may come from the inherent dual nature of the f electron and we would like to point out that it is sometimes misleading and may not be fruitful to discriminate the f electron state either as itinerant or localized without any clear definition for the terms "itinerant" and "localized".

The effects of transverse magnetic field and local electronic interaction on thermoelectric properties of monolayer graphene

NASA Astrophysics Data System (ADS)

Rezania, Hamed; Azizi, Farshad

2018-02-01

We study the effects of a transverse magnetic field and electron doping on the thermoelectric properties of monolayer graphene in the context of Hubbard model at the antiferromagnetic sector. In particular, the temperature dependence of thermal conductivity and Seebeck coefficient has been investigated. Mean field approximation has been employed in order to obtain the electronic spectrum of the system in the presence of local electron-electron interaction. Our results show the peak in thermal conductivity moves to higher temperatures with increase of both chemical potential and Hubbard parameter. Moreover the increase of magnetic field leads to shift of peak in temperature dependence of thermal conductivity to higher temperatures. Finally the behavior of Seebeck coefficient in terms of temperature has been studied and the effects of magnetic field and Hubbard parameter on this coefficient have been investigated in details.

Study of optical and electronic properties of nickel from reflection electron energy loss spectra

NASA Astrophysics Data System (ADS)

Xu, H.; Yang, L. H.; Da, B.; Tóth, J.; Tőkési, K.; Ding, Z. J.

2017-09-01

We use the classical Monte Carlo transport model of electrons moving near the surface and inside solids to reproduce the measured reflection electron energy-loss spectroscopy (REELS) spectra. With the combination of the classical transport model and the Markov chain Monte Carlo (MCMC) sampling of oscillator parameters the so-called reverse Monte Carlo (RMC) method was developed, and used to obtain optical constants of Ni in this work. A systematic study of the electronic and optical properties of Ni has been performed in an energy loss range of 0-200 eV from the measured REELS spectra at primary energies of 1000 eV, 2000 eV and 3000 eV. The reliability of our method was tested by comparing our results with the previous data. Moreover, the accuracy of our optical data has been confirmed by applying oscillator strength-sum rule and perfect-screening-sum rule.

Influence of electronic band topology on phonon properties in Dirac materials

NASA Astrophysics Data System (ADS)

Garate, Ion; Saha, Kush; Légaré, Katherine

2015-03-01

In Dirac materials, the interaction between electrons and long-wavelength phonons has been shown to induce and stabilize topological insulation [1-2]. Here report on a theoretical study of the converse effect, namely the influence of band topology on phonon properties. We calculate how electron-phonon interactions change the bulk phonon dispersion as a function of pressure and temperature, in both trivial and topological phases. We find that (i) topological insulators are more prone to lattice instabilities than trivial insulators, and (ii) Raman and neutron scattering measurements can be used to determine the electronic band topology. Research funded by Canada's NSERC and Québec's RQMP.

Electronic structure properties of UO2 as a Mott insulator

NASA Astrophysics Data System (ADS)

Sheykhi, Samira; Payami, Mahmoud

2018-06-01

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as the local density approximation (LDA) or generalized gradient approximation (GGA), usually predict incorrect metallic behaviors for this strongly correlated electron system. Using Hubbard term correction for f-electrons, LDA+U method, as well as using the screened Heyd-Scuseria-Ernzerhof (HSE) hybrid functional for the exchange-correlation (XC), we have obtained the correct ground-state behavior as an insulator, with band gaps in good agreement with experiment.

TaRh2B2 and NbRh2B2: Superconductors with a chiral noncentrosymmetric crystal structure.

PubMed

Carnicom, Elizabeth M; Xie, Weiwei; Klimczuk, Tomasz; Lin, Jingjing; Górnicka, Karolina; Sobczak, Zuzanna; Ong, Nai Phuan; Cava, Robert J

2018-05-01

It is a fundamental truth in solid compounds that the physical properties follow the symmetry of the crystal structure. Nowhere is the effect of symmetry more pronounced than in the electronic and magnetic properties of materials-even the projection of the bulk crystal symmetry onto different crystal faces is known to have a substantial impact on the surface electronic states. The effect of bulk crystal symmetry on the properties of superconductors is widely appreciated, although its study presents substantial challenges. The effect of a lack of a center of symmetry in a crystal structure, for example, has long been understood to necessitate that the wave function of the collective electron state that gives rise to superconductivity has to be more complex than usual. However, few nonhypothetical materials, if any, have actually been proven to display exotic superconducting properties as a result. We introduce two new superconductors that in addition to having noncentrosymmetric crystal structures also have chiral crystal structures. Because the wave function of electrons in solids is particularly sensitive to the host material's symmetry, crystal structure chirality is expected to have a substantial effect on their superconducting wave functions. Our two experimentally obtained chiral noncentrosymmetric superconducting materials have transition temperatures to superconductivity that are easily experimentally accessible, and our basic property characterization suggests that their superconducting properties may be unusual. We propose that their study may allow for a more in-depth understanding of how chirality influences the properties of superconductors and devices that incorporate them.

Study of ring influence and electronic response to proton transfer reactions. Reaction electronic flux analysis.

PubMed

Herrera, Barbara

2011-05-01

In this article, a theoretical study of 1-5 proton transfers is presented. Two model systems which represent 1-5 proton transfer, 3-hidroxy-2-propenimine and salicyldenaniline have been studied as shown in Fig. 1. For this purpose, a DFT/B3LYP/6-311+G**, reaction force and reaction electronic flux analysis is made. The obtained results indicate that both proton transfers exhibit energetic and electronic differences emphasizing the role of the neighbor ring and the impact of conjugation on electronic properties.

Effect of electron beam irradiation on thermal and mechanical properties of epoxy polymer

NASA Astrophysics Data System (ADS)

Nguyen, A. T.; Visakh, P. M.; Nazarenko, O. B.; Chandran, C. S.; Melnikova, T. V.

2017-01-01

This study investigates the thermal and mechanical properties of epoxy polymer after exposure to different doses of electron beam irradiation. The epoxy polymer was prepared using epoxy-diane resin ED-20 cured by polyethylenepolyamine. The irradiation of the samples was carried out with doses of 30, 100 and 300 kGy. The effects of doses on thermal and mechanical properties of the epoxy polymer were investigated by the methods of thermal gravimetric analysis, tensile test, and dynamic mechanical analysis. The thermal properties of the epoxy polymer slightly increased after irradiation at the heating in air. The tensile strength and Young’s modulus of the epoxy polymer increased by the action of electron beam up to dose of 100 kGy and then decreased. The elongation at break decreased with increasing the irradiation dose.

Structure, reactivity, and electronic properties of V-doped Co clusters

NASA Astrophysics Data System (ADS)

Datta, Soumendu; Kabir, Mukul; Saha-Dasgupta, Tanusri; Mookerjee, Abhijit

2009-08-01

Structures and physicochemical properties of V-doped Co13 clusters have been studied in detail using density-functional-theory-based first-principles method. We have found anomalous variation in stability of the doped clusters with increasing V concentration, which has been nicely demonstrated in terms of energetics and electronic properties of the clusters. Our study explains the nonmonotonic variation in reactivity of Co13-mVm clusters toward H2 molecules as reported experimentally [Nonose , J. Phys. Chem. 94, 2744 (1990)]. Moreover, it provides useful insight into the cluster geometry and chemically active sites on the cluster surface, which can help to design better catalytic processes.

Effect of process parameters on microstructure and mechanical properties of friction stir welded joints: A review

NASA Astrophysics Data System (ADS)

Wanare, S. P.; Kalyankar, V. D.

2018-04-01

Friction stir welding is emerging as a promising technique for joining of lighter metal alloys due to its several advantages over conventional fusion welding processes such as low thermal distortion, good mechanical properties, fine weld joint microstructure, etc. This review article mainly focuses on analysis of microstructure and mechanical properties of friction stir welded joints. Various microstructure characterization techniques used by previous researchers such as optical microscopes, x-ray diffraction, electron probe microscope, transmission electron microscope, scanning electron microscopes with electron back scattered diffraction, electron dispersive microscopy, etc. are thoroughly overviewed and their results are discussed. The effects of friction stir welding process parameters such as tool rotational speed, welding speed, tool plunge depth, axial force, tool shoulder diameter to tool pin diameter ratio, tool geometry etc. on microstructure and mechanical properties of welded joints are studied and critical observations are noted down. The microstructure examination carried out by previous researchers on various zones of welded joints such as weld zone, heat affected zone and base metal are studied and critical remarks have been presented. Mechanical performances of friction stir welded joints based on tensile test, micro-hardness test, etc. are discussed. This article includes exhaustive literature review of standard research articles which may become ready information for subsequent researchers to establish their line of action.

Ab initio study of (Fe, Ni) doped GaAs: Magnetic, electronic properties and Faraday rotation

NASA Astrophysics Data System (ADS)

Sbai, Y.; Ait Raiss, A.; Bahmad, L.; Benyoussef, A.

2017-06-01

The interesting diluted magnetic semiconductor (DMS), Gallium Arsenide (GaAs), was doped with the transition metals magnetic impurities: iron (Fe) and Nickel (Ni), in one hand to study the magnetic and magneto-optical properties of the material Ga(Fe, Ni) As, in the other hand to investigate the effect of the doping on the properties of this material, the calculations were performed within the spin polarized density functional theory (DFT) and generalized gradient approximation (GGA) with AKAI KKR-CPA method, the density of states (DOS) for different doping concentrations were calculated, giving the electronical properties, as well as the magnetic state and magnetic states energy, also the effect of these magnetic impurities on the Faraday rotation as magneto-optical property. Furthermore, we found the stable magnetic state for our doped material GaAs.

Optical properties of YbF3-CaF2 composite thin films deposited by electron-beam evaporation

NASA Astrophysics Data System (ADS)

Wang, Songlin; Mi, Gaoyuan; Zhang, Jianfu; Yang, Chongmin

2018-03-01

We studied electron-beam evaporated YbF3-CaF2 composite films on ZnS substrate at different deposition parameters. The optical properties of films have been fitted, the surface roughness have been measured by AFM. The results of experiments indicated that increased the refractive indices, extinction coefficients, and surface roughness at higher deposition rate. The refractive index of composite film deposited by electron-beam evaporation with assisted-ion source was obviously higher than it without assisted-ion source.

Specific features of the influence of high-energy electron beams on the luminescent properties of undoped and Nb, Fe-doped Al₂O₃ crystals.

PubMed

Maslyuk, V T; Megela, I G; Okunieva, T O; Pekar, J M; Pekar, V J

2014-11-01

The influence of 10 MeV high-current electron beams accelerated by the M-30 microtron on the luminescent properties of the α-Al₂O₃, Al₂O₃:Nb and Al₂O₃:Fe crystals has been studied. The effect of the long-term phosphorescence at room temperature has been found that can be used to monitor electron and gamma accelerator beams. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Joint Services Electronics Program.

DTIC Science & Technology

1984-06-01

INTEGRATION •6 1.1 Properties of Materials: Application of Channeling Radiation to a Study of the Properties 6 of Materials 1.1.1 Scientific...Objectives 6 1.1.2 Progress 7 1.1.2.1 Channeling Radiation from Si with an Oxygen Platelet Impurity 7 1.1.2.2 Calculated Potentials and Eigenvalues in GaAs...AIGaAs, and AlAs 11 1.1.2.3 Low Temperature Channeling Radiation 14 1.1.2.4 Electron Channeling Radiation from LiH and UD 14 1.1.2.5 12.6 MeV Electron

Effect of doping on electronic properties of HgSe

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

Nag, Abhinav, E-mail: abhinavn76@gmail.com; Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com; Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com

2016-05-23

First principle study of electronic properties of pure and doped HgSe have been performed using all electron Full Potential Linearized Augmented Plane Wave (FP-LAPW) method using ELK code. The electronic exchange and co-relations are considered using Generalized Gradient Approach (GGA). Lattice parameter, Density of States (DOS) and Band structure calculations have been performed. The total energy curve (Energy vs Lattice parameter), DOS and band structure calculations are in good agreement with the experimental values and those obtained using other DFT codes. The doped material is studied within the Virtual Crystal Approximation (VCA) with doping levels of 10% to 25% ofmore » electrons (hole) per unit cell. Results predict zero band gap in undopedHgSe and bands meet at Fermi level near the symmetry point Γ. For doped HgSe, we found that by electron (hole) doping, the point where conduction and valence bands meet can be shifted below (above) the fermi level.« less

Theoretical Study of tip apex electronic structure in Scanning Tunneling Microscope

NASA Astrophysics Data System (ADS)

Choi, Heesung; Huang, Min; Randall, John; Cho, Kyeongjae

2011-03-01

Scanning Tunneling Microscope (STM) has been widely used to explore diverse surface properties with an atomic resolution, and STM tip has played a critical role in controlling surface structures. However, detailed information of atomic and electronic structure of STM tip and the fundamental understanding of STM images are still incomplete. Therefore, it is important to develop a comprehensive understanding of the electronic structure of STM tip. We have studied the atomic and electronic structures of STM tip with various transition metals (TMs) by DFT method. The d-electrons of TM tip apex atoms show different orbital states near the Fermi level. We will present comprehensive data of STM tips from our DFT calculation. Verified quantification of the tip electronic structures will lead to fundamental understanding of STM tip structure-property relationship. This work is supported by the DARPA TBN Program and the Texas ETF. DARPA Tip Based Nanofabrication Program and the Emerging Technology Fund of the State of Texas.

Computational modeling of the effect of external electron injection into a direct-current microdischarge

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

Panneer Chelvam, Prem Kumar; Raja, Laxminarayan L.

2015-12-28

Electron emission from the electrode surface plays an important role in determining the structure of a direct-current microdischarge. Here we have developed a computational model of a direct-current microdischarge to study the effect of external electron injection from the cathode surface into the discharge to manipulate its properties. The model provides a self-consistent, multi-species, multi-temperature fluid representation of the plasma. A microdischarge with a metal-insulator-metal configuration is chosen for this study. The effect of external electron injection on the structure and properties of the microdischarge is described. The transient behavior of the microdischarge during the electron injection is examined. Themore » nonlinearities in the dynamics of the plasma result in a large increase of conduction current after active electron injection. For the conditions simulated a switching time of ∼100 ns from a low-current to high-current discharge state is realized.« less

Study of the dielectric breakdown properties of CO2-O2 mixtures by considering electron detachments from negative ions

NASA Astrophysics Data System (ADS)

Zhao, Hu; Tian, Zengyao; Deng, Yunkun; Li, Xingwen; Lin, Hui

2017-12-01

The dielectric breakdown properties of CO2-O2 mixtures at different O2 concentrations and gas pressures were studied in this paper, with electron detachments from negative ions taken into consideration. The influences of the electron detachment on the reduced effective ionization coefficients αeff/N, the critical reduced electric fields (E/N)cr, the critical electron temperature Tcr, the breakdown reduced electric fields (E/N)breakdown, and the breakdown electron temperature Tbreakdown were analyzed for the CO2-O2 mixture. Based on the results, it was found that an enhancement in αeff/N and a decrease in (E/N)cr and Tcr were caused by the electron detachment, which appeared to be more significant at relatively low E/N and low gas pressures. With the increase in the pd product, both (E/N)breakdown and Tbreakdown in the CO2-O2 mixture decreased first and then tended to be a constant at relatively high pd products.

First-principle calculations of crystal structures, electronic structures, and optical properties of RETaO4 (RE = Y, La, Sm, Eu, Dy, Er)

NASA Astrophysics Data System (ADS)

Ma, Zhuang; Zheng, Jiayi; Wang, Song; Gao, Lihong

2018-01-01

It is an effective method to protect components from high power laser damage using high reflective materials. The rare earth tantalates RETaO4 with high dielectric constant suggests that they may have very high reflectivity, according to the relationship between dielectric constant and reflectivity. The crystal structures, electronic structures, and optical properties of RETaO4 (RE=Y, La, Sm, Eu, Dy, Er) have been studied by first-principle calculations. With the increasing atomic number of RE (i.e., the number of 4f electrons), a 4f electron shell moves from the bottom of conduction band to the forbidden gap and then to the valence band. The relationship between the electronic structures and optical properties is explored. The electron transitions among O 2p states, RE 4f states, and Ta 5d states have a key effect on optical properties such as dielectric function, absorption coefficient, and reflectivity. For the series of RETaO4, the appearance of the 4f electronic states will obviously promote the improvement of reflectivity. When the 4f states appear at the middle of the forbidden gap, the reflectivity reaches the maximum. The reflectivity of EuTaO4 at 1064 nm is up to 93.47%, indicating that it has potential applications in the antilaser radiation area.

Thermal and magnetic properties of electron gas in toroidal quantum dot

NASA Astrophysics Data System (ADS)

Baghdasaryan, D. A.; Hayrapetyan, D. B.; Kazaryan, E. M.; Sarkisyan, H. A.

2018-07-01

One-electron states in a toroidal quantum dot in the presence of an external magnetic field have been considered. The magnetic field operator and the Schrodinger equation have been written in toroidal coordinates. The dependence of one-electron energy spectrum and wave function on the geometrical parameters of a toroidal quantum dot and magnetic field strength have been studied. The energy levels are employed to calculate the canonical partition function, which in its turn is used to obtain mean energy, heat capacity, entropy, magnetization, and susceptibility of noninteracting electron gas. The possibility to control the thermodynamic and magnetic properties of the noninteracting electron gas via changing the geometric parameters of the QD, magnetic field, and temperature, was demonstrated.

Aspects of electron transport in zigzag graphene nanoribbons

NASA Astrophysics Data System (ADS)

Bhalla, Pankaj; Pratap, Surender

2018-05-01

In this paper, we investigate the aspects of electron transport in the zigzag graphene nanoribbons (ZGNRs) using the nonequilibrium Green’s function (NEGF) formalism. The latter is an esoteric tool in mesoscopic physics. It is used to perform an analysis of ZGNRs by considering potential well. Within this potential, the dependence of transmission coefficient, local density of states (LDOS) and electron transport properties on number of atoms per unit cell is discussed. It is observed that there is an increment in electron and thermal conductance with increasing number of atoms. In addition to these properties, the dependence of same is also studied in figure of merit. The results infer that the contribution of electrons to enhance the figure of merit is important above the crossover temperature.

Fabrication and In Situ Transmission Electron Microscope Characterization of Free-Standing Graphene Nanoribbon Devices.

PubMed

Wang, Qing; Kitaura, Ryo; Suzuki, Shoji; Miyauchi, Yuhei; Matsuda, Kazunari; Yamamoto, Yuta; Arai, Shigeo; Shinohara, Hisanori

2016-01-26

Edge-dependent electronic properties of graphene nanoribbons (GNRs) have attracted intense interests. To fully understand the electronic properties of GNRs, the combination of precise structural characterization and electronic property measurement is essential. For this purpose, two experimental techniques using free-standing GNR devices have been developed, which leads to the simultaneous characterization of electronic properties and structures of GNRs. Free-standing graphene has been sculpted by a focused electron beam in transmission electron microscope (TEM) and then purified and narrowed by Joule heating down to several nanometer width. Structure-dependent electronic properties are observed in TEM, and significant increase in sheet resistance and semiconducting behavior become more salient as the width of GNR decreases. The narrowest GNR width we obtained with the present method is about 1.6 nm with a large transport gap of 400 meV.

Dielectric properties of inorganic fillers filled epoxy thin film

NASA Astrophysics Data System (ADS)

Norshamira, A.; Mariatti, M.

2015-07-01

The demand on the small size and high performance electronics has driven changes in the electronic packaging requirements from discrete capacitor to embedded capacitor. Embedded capacitor can improve electrical performance compared with discrete capacitor. This study aimed to achieve high dielectric of epoxy thin film composite that were targeted for application as embedded capacitor. In this study, inorganic fillers such as Calcium Copper Titanate (CCTO), Iron(III) Oxide (Fe2O3) and Titanium Dioxide (TiO2) were loaded in epoxy system at 5 and 20vol%. Morphology and dielectric properties were investigated to identify the effect of fillers loading and types of fillers on the properties of epoxy thin film composite. Based on the study, CCTO with 20vol% loading was found to have good dielectric properties compared to other type of fillers.

Graphene - ferroelectric and MoS2 - ferroelectric heterostructures for memory applications

NASA Astrophysics Data System (ADS)

Lipatov, Alexey; Sharma, Pankaj; Gruverman, Alexei; Sinitskii, Alexander

In recent years there has been an unprecedented interest in two-dimensional (2D) materials with unique physical and chemical properties that cannot be found in their three-dimensional (3D) counterparts. One of the important advantages of 2D materials is that they can be easily integrated with other 2D materials and functional films, resulting in multilayered structures with new properties. We fabricated and tested electronic and memory properties of field-effect transistors (FETs) based on a single-layer graphene combined with lead zirconium titanate (PZT) substrate. Previously studied graphene-PZT devices exhibited an unusual electronic behavior such as clockwise hysteresis of electronic transport, in contradiction with counterclockwise polarization dependence of PZT. We investigated how the interplay of polarization and interfacial phenomena affects the electronic behavior and memory characteristics of graphene-PZT FETs, explain the origin of unusual clockwise hysteresis and experimentally demonstrate a reversed polarization-dependent hysteresis of electronic transport. In addition we fabricated and tested properties of MoS2-PZT FETs which exhibit a large hysteresis of electronic transport with high ON/OFF ratios. We demonstrate that MoS2-PZT memories have a number of advantages over commercial FeRAMs, such as nondestructive data readout, low operation voltage, wide memory window and the possibility to write and erase them both electrically and optically.

Role of Defects and Adsorbed Water Film in Influencing the Electrical, Optical and Catalytic Properties of Transition Metal Oxides

NASA Astrophysics Data System (ADS)

Wang, Qi

Transition metal oxides (TMOs) constitute a large group of materials that exhibit a wide range of optical, electrical, electrochemical, dielectric and catalytic properties, and thus making them highly regarded as promising materials for a variety of applications in next generation electronic, optoelectronic, catalytic, photonic, energy storage and energy conversion devices. Some of the unique properties of TMOs are their strong electron-electron correlations that exists between the valence electrons of narrow d- or f-shells and their ability to exist in variety of oxidation states. This gives TMOs an enormous range of fascinating electronic and other physical properties. Many of these remarkable properties of TMOs arises from the complex surface charge transfer processes at the oxide surface/electrochemical redox species interface and non-stoichiometry due to the presence of lattice vacancies that may cause significant perturbation to the electronic structure of the material. Stoichiometry, oxidation state of the metal center and lattice vacancy defects all play important roles in affecting the physical properties, electronic structures, device behavior and other functional properties of TMOs. However, the underlying relationships between them is not clearly known. For instance, the exchange of electrons between adsorbates and defects can lead to the passivation of existing defect states or formation of new defects, both of which affect defect equilibria, and consequently, functional properties. In depth understanding of the role of lattice defects on the electrical, catalytic and optical properties of TMOs is central to further expansion of the technological applications of TMO based devices. The focus of this work is to elucidate the interactions of vacancy defects with various electrochemical adsorbates in TMOs. The ability to directly probe the interactions of vacancy defects with gas and liquid phase species under in-operando conditions is highly desirable to obtain a mechanistic understanding of the charge transfer process. We have developed a spectroscopic technique for studying vacancy defects in TMOs using near-infrared photoluminescence (NIR-PL) spectroscopy and showed that this technique is uniquely suited for studying defect-adsorbate interactions. In this work, a series of studies were carried out to elucidate the underlying structure-defect-property correlations of TMOs and their role in catalyzing electrical and electrochemical properties. In the first study, we report a new type of electrical phase transition in p-type, non-stoichiometric nickel oxide involving a semiconductor-to-insulator-to-metal transition along with the complete change of conductivity from p- to n-type at room temperature induced by electrochemical Li+ intercalation. Direct observation of vacancy-ion interactions using in-situ NIR-PL show that the transition is a result of passivation of native nickel (cationic) vacancy defects and subsequent formation of oxygen (anionic) vacancy defects driven by Li+ insertion into the lattice. X-ray photoemission spectroscopy studies performed to examine the changes in the oxidation states of nickel due to defect interactions support the above conclusions. In the second study, main effects of oxygen vacancy defects on the electronic and optical properties of V2O5 nanowires were studied using in-situ Raman, photoluminescence, absorption, and photoemission spectroscopy. We show that both thermal reduction and electrochemical reduction via Li+ insertion results in the creation of oxygen vacancy defects in the crystal that leads to band filling and an increase in the optical band gap of V2O5 from 1.95 eV to 2.45 eV, an effect known as the Burstein-Moss effect. In the third study, we report a new type of semiconductor-adsorbed water interaction in metal oxides known as "electrochemical surface transfer doping," a phenomenon that has been previously been observed on hydrogen-terminated diamond, carbon nanotube, gallium nitride and zinc oxide. Most TMOs at room temperature are known to be strongly hydrated. We show that an adsorbed water film present on the surface of TMOs facilitates the dissolution of gaseous species and promotes charge transfers at the adsorbed-water/oxide interfaces. Further, we show the role of vacancy defects in enhancing catalytic processes by directly monitoring the charge transfer process between gaseous species and vacancy defects in non-stoichiometric p-type nickel oxide and n-type tungsten oxide using in-situ NIR-PL, electrical resistance, and X-ray photoelectron spectroscopy. We find the importance of adsorbed water and vacancy defects in affecting catalytic, electronic, electrical, and optical changes such as insulator-to-metal transitions and radiative emissions during electrochemical reactions. In addition, we demonstrate that electrochemical surface transfer doping exists in another system, specifically, in gallium nitride, and the presence of this adsorbed water film present on the surface of GaN induces electron transfer from GaN that leads to the formation of an electron depletion region on the surface.

Instrumentation for Studies of Electron Emission and Charging From Insulators

NASA Technical Reports Server (NTRS)

Thomson, C. D.; Zavyalov, V.; Dennison, J. R.

2004-01-01

Making measurements of electron emission properties of insulators is difficult since insulators can charge either negatively or positively under charge particle bombardment. In addition, high incident energies or high fluences can result in modification of a material s conductivity, bulk and surface charge profile, structural makeup through bond breaking and defect creation, and emission properties. We discuss here some of the charging difficulties associated with making insulator-yield measurements and review the methods used in previous studies of electron emission from insulators. We present work undertaken by our group to make consistent and accurate measurements of the electron/ion yield properties for numerous thin-film and thick insulator materials using innovative instrumentation and techniques. We also summarize some of the necessary instrumentation developed for this purpose including fast response, low-noise, high-sensitivity ammeters; signal isolation and interface to standard computer data acquisition apparatus using opto-isolation, sample-and-hold, and boxcar integration techniques; computer control, automation and timing using Labview software; a multiple sample carousel; a pulsed, compact, low-energy, charge neutralization electron flood gun; and pulsed visible and UV light neutralization sources. This work is supported through funding from the NASA Space Environments and Effects Program and the NASA Graduate Research Fellowship Program.

Spectral ellipsometry studying of iron's optical and electronic properties

NASA Astrophysics Data System (ADS)

Chernukha, Yevheniia; Stashchuk, Vasyl S.; Polianska, Olena; Oshtuk, Olexsandr

2014-05-01

Fe's optical and electronic properties were investigated at room temperature in different structural states. The sample's surface was explored in wide spectral range λ = 0,23-17,0 μm (E = 4,96 - 0,07 еV ) by the Beatty's spectral ellipsometry method. While an experiment was carried out ellipsometry parameters Δ and ψ were measure near the principal angle of incidence. The refraction index R , permittivity Ɛ and optical conductivity σ( hν ) , that is proportional to the interband density of electronic states, were calculated using these parameters. Fe's optical conductivities in liquid, amorphous and crystalline states were compared in this work. The optical conductivity was calculated using the published data of the iron's density of electronic states in crystalline, amorphous and liquid states for the comparison of the experimental and theoretical results. It is shown that, at structural transformations "amorphous, liquid state- crystalline state", the optical properties of metallic iron are determined, in the first turn, by the nearest neighborhood, and the electronic structure is not subjected to significant modifications.

Electron Transport Properties of Ge nanowires

NASA Astrophysics Data System (ADS)

Hanrath, Tobias; Khondaker, Saiful I.; Yao, Zhen; Korgel, Brian A.

2003-03-01

Electron Transport Properties of Ge nanowires Tobias Hanrath*, Saiful I. Khondaker, Zhen Yao, Brian A. Korgel* *Dept. of Chemical Engineering, Dept. of Physics, Texas Materials Institute, and Center for Nano- and Molecular Science and Technology University of Texas at Austin, Austin, Texas 78712-1062 e-mail: korgel@mail.che.utexas.edu Germanium (Ge) nanowires with diameters ranging from 6 to 50 nm and several micrometer in length were grown via a supercritical fluid-liquid-solid synthesis. Parallel electron energy loss spectroscopy (PEELS) was employed to study the band structure and electron density in the Ge nanowires. The observed increase in plasmon peak energy and peak width with decreasing nanowire diameter is attributed to quantum confinement effects. For electrical characterization, Ge nanowires were deposited onto a patterned Si/SiO2 substrate. E-beam lithography was then used to form electrode contacts to individual nanowires. The influence of nanowire diameter, surface chemistry and crystallographic defects on electron transport properties were investigated and the comparison of Ge nanowire conductivity with respect to bulk, intrinsic Ge will be presented.

A comparative study on vibrational, conformational and electronic structure of 2-chloro-4-methyl-3-nitropyridine and 2-chloro-6-methylpyridine

NASA Astrophysics Data System (ADS)

Arjunan, V.; Saravanan, I.; Marchewka, Mariusz K.; Mohan, S.

Experimental FTIR and FT-Raman spectroscopic analysis of 2-chloro-4-methyl-3-nitropyridine (2C4M3NP) and 2-chloro-6-methylpyridine (2C6MP) have been performed. A detailed quantum chemical calculations have been carried out using B3LYP and B3PW91 methods with 6-311++G** and cc-pVTZ basis sets. Conformation analysis was carried for 2C4M3NP and 2C6MP. The temperature dependence of thermodynamic properties has been analysed. The atomic charges, electronic exchange interaction and charge delocalisation of the molecule have been performed by natural bond orbital (NBO) analysis. Molecular electrostatic surface potential (MESP), total electron density distribution and frontier molecular orbitals (FMOs) are constructed at B3LYP/6-311++G** level to understand the electronic properties. The charge density distribution and site of chemical reactivity of the molecules have been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). The electronic properties, HOMO and LUMO energies were measured by time-dependent TD-DFT approach.

Magnetic properties of Y3+ doped Bi4-xTi2FeO12 aurivillius phase ceramics

NASA Astrophysics Data System (ADS)

Tirupathi, Patri; Reddy, H. Satish Kumar; Babu, P. D.

2018-05-01

In the present paper reports a comprehensive investigation of structural, microstructural and magnetic phase transition in Y3+ doped BITF Aurivillius phase compounds. The study of surface morphology by scanning electron microscope reveals the growth of plate-like grains and further the grain size increase with increasing Y3+ composition. Low temperature magnetic studies reveals enhanced magnetic property with doping of Y3+ in BITF. It was explained by considering exchange interaction between the neighboring Fe+3 ions via electron trapped electrons at oxygen vacancies. Temperature dependent dc-magnetic studies exhibit a magnetic transitions TC = 750 K for x=0.0 TC ˜ 674 K for x=1.0 & TC ˜ 645 K for x=1.50 ceramics respectively in high temperature magnetization studies

Hybrid matrix method for stable numerical analysis of the propagation of Dirac electrons in gapless bilayer graphene superlattices

NASA Astrophysics Data System (ADS)

Briones-Torres, J. A.; Pernas-Salomón, R.; Pérez-Álvarez, R.; Rodríguez-Vargas, I.

2016-05-01

Gapless bilayer graphene (GBG), like monolayer graphene, is a material system with unique properties, such as anti-Klein tunneling and intrinsic Fano resonances. These properties rely on the gapless parabolic dispersion relation and the chiral nature of bilayer graphene electrons. In addition, propagating and evanescent electron states coexist inherently in this material, giving rise to these exotic properties. In this sense, bilayer graphene is unique, since in most material systems in which Fano resonance phenomena are manifested an external source that provides extended states is required. However, from a numerical standpoint, the presence of evanescent-divergent states in the eigenfunctions linear superposition representing the Dirac spinors, leads to a numerical degradation (the so called Ωd problem) in the practical applications of the standard Coefficient Transfer Matrix (K) method used to study charge transport properties in Bilayer Graphene based multi-barrier systems. We present here a straightforward procedure based in the hybrid compliance-stiffness matrix method (H) that can overcome this numerical degradation. Our results show that in contrast to standard matrix method, the proposed H method is suitable to study the transmission and transport properties of electrons in GBG superlattice since it remains numerically stable regardless the size of the superlattice and the range of values taken by the input parameters: the energy and angle of the incident electrons, the barrier height and the thickness and number of barriers. We show that the matrix determinant can be used as a test of the numerical accuracy in real calculations.

The electronic properties of potassium doped copper-phthalocyanine studied by electron energy-loss spectroscopy.

PubMed

Flatz, K; Grobosch, M; Knupfer, M

2007-06-07

The authors have studied the electronic structure of potassium doped copper-phthalocyanine using electron energy-loss spectroscopy. The evolution of the loss function indicates the formation of distinct KxCuPc phases. Taking into account the C1s and K2p core level excitations and recent results by Giovanelli et al. [J. Chem. Phys. 126, 044709 (2007)], they conclude that these are K2CuPc and K4CuPc. They discuss the changes in the electronic excitations upon doping on the basis of the molecular electronic levels and the presence of electronic correlations.

Properties of Minor Ions in the Solar Wind and Implications for the Background Solar Wind Plasma

NASA Technical Reports Server (NTRS)

Wagner, William (Technical Monitor); Esser, Ruth

2004-01-01

The scope of the investigation is to extract information on the properties of the bulk solar wind from the minor ion observations that are provided by instruments on board NASA space craft and theoretical model studies. Ion charge states measured in situ in interplanetary space are formed in the inner coronal regions below 5 solar radii, hence they carry information on the properties of the solar wind plasma in that region. The plasma parameters that are important in the ion forming processes are the electron density, the electron temperature and the flow speeds of the individual ion species. In addition, if the electron distribution function deviates from a Maxwellian already in the inner corona, then the enhanced tail of that distribution function, also called halo, greatly effects the ion composition. This study is carried out using solar wind models, coronal observations, and ion calculations in conjunction with the in situ observations.

Cp2 TiX Complexes for Sustainable Catalysis in Single-Electron Steps.

PubMed

Richrath, Ruben B; Olyschläger, Theresa; Hildebrandt, Sven; Enny, Daniel G; Fianu, Godfred D; Flowers, Robert A; Gansäuer, Andreas

2018-04-25

We present a combined electrochemical, kinetic, and synthetic study with a novel and easily accessible class of titanocene catalysts for catalysis in single-electron steps. The tailoring of the electronic properties of our Cp 2 TiX-catalysts that are prepared in situ from readily available Cp 2 TiX 2 is achieved by varying the anionic ligand X. Of the complexes investigated, Cp 2 TiOMs proved to be either equal or substantially superior to the best catalysts developed earlier. The kinetic and thermodynamic properties pertinent to catalysis have been determined. They allow a mechanistic understanding of the subtle interplay of properties required for an efficient oxidative addition and reduction. Therefore, our study highlights that efficient catalysts do not require the elaborate covalent modification of the cyclopentadienyl ligands. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic and optical properties of MoSe2 monolayer in the presence of Nb impurity: A first principle study

NASA Astrophysics Data System (ADS)

Kumar, Sanjeev; Sharma, Munish; Ahluwalia, P. K.

2018-04-01

The study of electronic and optical properties of Molybdenum diselenide monolayer (1H-MoSe2) in the presence of Niobium impurity (Nb), has been calculated and compared with available experimental and other calculated results in the literature. The electronic and optical properties of this system are investigated in the two cases.i) when MoS2 monolayer is doped suitably with Nb ii) when Nb is added (intercalated in the interstitial sites) suitably. The presence of even 2.08% Nb as an impurity reflects strong bonding with the host and results in semiconducting to metallic transition, which is also reflected in the overlap of σ valence band and п plasmon band in EELS. Thus, Molybdenum diselenide monolayer in the presence of Nb impurity appears to be a potential a candidate for applications in electrical and optical devices.

Ambipolar behavior and thermoelectric properties of WS2 nanotubes

NASA Astrophysics Data System (ADS)

Yomogida, Yohei; Kawai, Hideki; Sugahara, Mitsunari; Okada, Ryotaro; Yanagi, Kazuhiro

WS2 nanotubes are rolled multi-walled nanotubes made by a layered material, tungsten disulfides Since the discovery by Tenne et al in 1992, various physical properties have been revealed. Theoretical studies have suggested their distinct electronic properties from those of two dimensional sheet, such as one-dimensional electronic strucutures with sharp van Hove singularities and chiralitiy depended electronic structures. Their fibril structures enable us to make their random network films, however, the films are not conducting, and thus have not been used for electronic applications. Here we demonstrate that carrier injections on the WS2 networks by an electrolyte gating approach could make the networks as a semiconducting channel. We clarified the Raman characteristics of WS2 nanotubes networks under electrolyte gating, and confirmed capability of electron and hole injections. We revealed ambipolar behaviors of the WS2 nanotube networks in field effect transistor setups with electrolyte gating. In additio, we demosntrate N-type and P-type control of thermoelectric properties of WS2 nanotubes by electrolyte gating.The power factor of the WS2 nanotubes almost approached to that of the single crystalline WS2 flakes, suggesting good potential for thermoelectric applications..

Carbon Nanotube Conditioning: Ab Initio Simulations of the Effect of Interwall Interaction, Defects And Doping on the Electronic Properties of Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Castillo, Matias Soto

Using carbon nanotubes for electrical conduction applications at the macroscale has been shown to be a difficult task for some time now, mainly, due to defects and impurities present, and lack of uniform electronic properties in synthesized carbon nanotube bundles. Some researchers have suggested that growing only metallic armchair nanotubes and arranging them with an ideal contact length could lead to the ultimate electrical conductivity; however, such recipe presents too high of a cost to pay. A different route is to learn to manage the defects, impurities, and the electronic properties of carbon nanotubes present in bundles grown by current state-of-the-art reactors, so that the electrical conduction of a bundle or even wire may be enhanced. In our work, we have used first-principles density functional theory calculations to study the effect of interwall interaction, defects and doping on the electronic structure of metallic, semi-metal and semiconducting single- and double-walled carbon nanotubes in order to gain a clear picture of their properties. The electronic band gap for a range of zigzag single-walled carbon nanotubes with chiral indices (5,0) - (30,0) was obtained. Their properties were used as a stepping stone in the study of the interwall interaction in double-walled carbon nanotubes, from which it was found that the electronic band gap depends on the type of inner and outer tubes, average diameter, and interwall distance. The effect of vacancy defects was also studied for a range of single-walled carbon nanotubes. It was found that the electronic band gap is reduced for the entire range of zigzag carbon nanotubes, even at vacancy defects concentrations of less than 1%. Finally, interaction potentials obtained via first-principles calculations were generalized by developing mathematical models for the purpose of running simulations at a larger length scale using molecular dynamics of the adsorption doping of diatomic iodine. An ideal adsorption site was found using a stochastic approach and with an adsorption energy higher than other values in the literature.

MAVEN Observations of Dayside Peak Electron Densities in the Ionosphere of Mars

NASA Astrophysics Data System (ADS)

Vogt, M. F.; Withers, P.; Andersson, L.; Mahaffy, P. R.; Benna, M.; Elrod, M. K.; Connerney, J. E. P.; Espley, J. R.; Eparvier, F. G.; Jakosky, B. M.

2016-12-01

The peak electron density in the dayside Martian ionosphere is a valuable diagnostic of the state of the ionosphere. Its dependence on factors like the solar zenith angle, ionizing solar irradiance, neutral scale height, and electron temperature has been well studied. The MAVEN spacecraft's September 2015 "deep dip" orbits, in which the orbital periapsis is lowered to 120 km, provided our first opportunity since Viking to sample in situ a complete dayside electron density profiles including the main peak, and the first observations with contemporaneous comprehensive measurements of the local plasma and magnetic field properties. We have analyzed the peak electron density measurements from the MAVEN deep dip orbits and will discuss their variability with various ionospheric properties, including the proximity to regions of large crustal magnetic fields, and external drivers. We will also present observations of the electron temperature and atmospheric neutral and ion composition at the altitude of the peak electron density.

Low-loss electron energy loss spectroscopy: An atomic-resolution complement to optical spectroscopies and application to graphene

DOE PAGES

Kapetanakis, Myron; Zhou, Wu; Oxley, Mark P.; ...

2015-09-25

Photon-based spectroscopies have played a central role in exploring the electronic properties of crystalline solids and thin films. They are a powerful tool for probing the electronic properties of nanostructures, but they are limited by lack of spatial resolution. On the other hand, electron-based spectroscopies, e.g., electron energy loss spectroscopy (EELS), are now capable of subangstrom spatial resolution. Core-loss EELS, a spatially resolved analog of x-ray absorption, has been used extensively in the study of inhomogeneous complex systems. In this paper, we demonstrate that low-loss EELS in an aberration-corrected scanning transmission electron microscope, which probes low-energy excitations, combined with amore » theoretical framework for simulating and analyzing the spectra, is a powerful tool to probe low-energy electron excitations with atomic-scale resolution. The theoretical component of the method combines density functional theory–based calculations of the excitations with dynamical scattering theory for the electron beam. We apply the method to monolayer graphene in order to demonstrate that atomic-scale contrast is inherent in low-loss EELS even in a perfectly periodic structure. The method is a complement to optical spectroscopy as it probes transitions entailing momentum transfer. The theoretical analysis identifies the spatial and orbital origins of excitations, holding the promise of ultimately becoming a powerful probe of the structure and electronic properties of individual point and extended defects in both crystals and inhomogeneous complex nanostructures. The method can be extended to probe magnetic and vibrational properties with atomic resolution.« less

Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study.

PubMed

Li, Miao-Miao; Li, Jin-Feng; Bai, Hongcun; Sun, Yin-Yin; Li, Jian-Li; Yin, Bing

2015-08-21

The regulation of the electronic properties of organic molecules induced by polynuclear superhalogens is theoretically explored here for sixteen composite structures. It is clearly indicated by the higher vertical electron detachment energy (VDE) that polynuclear superhalogens are more effective in regulating the electronic properties than mononuclear structures. However, this enhanced regulation is not only determined by superhalogens themselves but also related to the distribution of the extra electron of the final composites. The composites, in which the extra electron is mainly aggregated into the superhalogen moiety, will possess higher VDE values, as reported in the case of C1', 7.12 eV at the CCSD(T) level. This is probably due to the fact that, compared with organic molecules, superhalogens possess stronger attraction towards the extra electron and thus should lead to lower energies of the extra electrons and to higher VDE values eventually. Compared with CCSD(T), the Outer Valence Green's Function (OVGF) method fails completely for composite structures containing Cl atoms, while MP2 results are generally consistent in terms of the relative order of VDEs. Actually if the extra electron distribution of the systems could be approximated by the HOMO, the results at the OVGF level will be consistent with the CCSD(T) results. Conversely, the difference in VDEs between OVGF and CCSD(T) is significantly large. Besides superhalogen properties, the structures, relative stabilities and thermodynamic stabilities with respect to various fragmentation channels were also investigated for all the composite structures.

Electronic structure and thermoelectric properties of half-Heusler compounds with eight electron valence count—KScX (X = C and Ge)

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

Ciftci, Yasemin O.; Mahanti, Subhendra D.

Electronic band structure and structural properties of two representative half-Heusler (HH) compounds with 8 electron valence count (VC), KScC and KScGe, have been studied using first principles methods within density functional theory and generalized gradient approximation. These systems differ from the well studied class of HH compounds like ZrNiSn and ZrCoSb which have VC = 18 because of the absence of d electrons of the transition metal atoms Ni and Co. Electronic transport properties such as Seebeck coefficient (S), electrical conductivity (σ), electronic thermal conductivity (κ{sub e}) (the latter two scaled by electronic relaxation time), and the power factor (S{sup 2}σ) havemore » been calculated using semi-classical Boltzmann transport theory within constant relaxation time approximation. Both the compounds are direct band gap semiconductors with band extrema at the X point. Their electronic structures show a mixture of heavy and light bands near the valance band maximum and highly anisotropic conduction and valence bands near the band extrema, desirable features of good thermoelectric. Optimal p- or n-type doping concentrations have been estimated based on thermopower and maximum power factors. The optimum room temperature values of S are ∼1.5 times larger than that of the best room temperature thermoelectric Bi{sub 2}Te{sub 3}. We also discuss the impact of the band structure on deviations from Weidemann-Franz law as one tunes the chemical potential across the band gap.« less

Effect of molecular desorption on the electronic properties of self-assembled polarizable molecular monolayers.

PubMed

Wang, Gunuk; Jeong, Hyunhak; Ku, Jamin; Na, Seok-In; Kang, Hungu; Ito, Eisuke; Jang, Yun Hee; Noh, Jaegeun; Lee, Takhee

2014-04-01

We investigated the interfacial electronic properties of self-assembled monolayers (SAM)-modified Au metal surface at elevated temperatures. We observed that the work functions of the Au metal surfaces modified with SAMs changed differently under elevated-temperature conditions based on the type of SAMs categorized by three different features based on chemical anchoring group, molecular backbone structure, and the direction of the dipole moment. The temperature-dependent work function of the SAM-modified Au metal could be explained in terms of the molecular binding energy and the thermal stability of the SAMs, which were investigated with thermal desorption spectroscopic measurements and were explained with molecular modeling. Our study will aid in understanding the electronic properties at the interface between SAMs and metals in organic electronic devices if an annealing treatment is applied. Copyright © 2013 Elsevier Inc. All rights reserved.

First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe

DOE PAGES

Xu, Yuanfeng; Zhang, Hao; Shao, Hezhu; ...

2017-12-15

The extraordinary properties and the novel applications of black phosphorene induce the research interest in the monolayer group-IV monochalcogenides. Here using first-principles calculations, we systematically investigate the electronic, transport, and optical properties of monolayer α- and β-GeSe, revealing a direct band gap of 1.61 eV for monolayer α-GeSe and an indirect band gap of 2.47 eV for monolayer β-GeSe. For monolayer β-GeSe, the electronic/hole transport is anisotropic, with an extremely high electron mobility of 2.93×104cm2/Vs along the armchair direction, comparable to that of black phosphorene. However, for β-GeSe, robust band gaps nearly independent of the applied tensile strain along themore » armchair direction are observed. Both monolayer α- and β-GeSe exhibit anisotropic optical absorption in the visible spectrum.« less

Electronic transport properties of suspended few-nm black phosphorus nanoribbons

NASA Astrophysics Data System (ADS)

Masih Das, Paul; Danda, Gopinath; Cupo, Andrew; Jothi Thiruraman, Priyanka; Meunier, Vincent; Drndic, Marija

Theoretical studies of few-nm wide black phosphorus nanoribbons have revealed highly tunable, width-dependent properties such as modulation of bandgap magnitude and carrier mobility. Due to the atmospheric instability of black phosphorus in the few-layer regime and a lack of suitable lithographic patterning techniques, these structures have yet to be reported. Here, we demonstrate the fabrication of few-nm wide and thick black phosphorus nanoribbons via in situ electron beam nanosculpting. We also present in situ orientation- and width-dependent two-terminal electronic transport measurements of these structures. These measurements yield valuable insight into the semiconducting properties of black phosphorus and its associated lower-dimensional nanostructures. NIH Grant R21HG007856, NSF Grant EFRI 2-DARE (EFRI-1542707).

Electronic structure and optical properties of triangular GaAs/AlGaAs quantum dots: Exciton and impurity states

NASA Astrophysics Data System (ADS)

Tiutiunnyk, A.; Akimov, V.; Tulupenko, V.; Mora-Ramos, M. E.; Kasapoglu, E.; Ungan, F.; Sökmen, I.; Morales, A. L.; Duque, C. A.

2016-03-01

Electronic structure and optical properties in equilateral triangular GaAs/Al0.3Ga0.7As quantum dots are studied extensively. The effects of donor and acceptor impurity atoms positioned in the orthocenter of the triangle, as well as of the external DC electric field are taken into account. Binding energies of the impurity, exciton energies, interband photoluminescence peak positions as well as linear and non-linear optical properties in THz range caused by transitions between excitonic states are calculated and discussed.

A comparative first-principles study of structural and electronic properties among memantine, amantadine and rimantadine

NASA Astrophysics Data System (ADS)

Middleton, Kirsten; Zhang, G. P.; Nichols, Michael R.; George, Thomas F.

2012-05-01

Memantine, amantadine and rimantadine are structurally derived from the same diamondoid, adamantane. These derivatives demonstrate therapeutic efficacy in human diseases: memantine for Alzheimer's disease and amantadine and rimantadine for influenza. In order to better understand some of the properties that distinguish these three compounds, we conduct first-principles calculations on their structure and electronic properties. Our results indicate that protonation has a significant effect on the dipole moment, where the dipole moment in protonated memantine is over eight times larger than in the deprotonated form.

First-principles study of structural and electronic properties of Be0.25Zn0.75S mixed compound

NASA Astrophysics Data System (ADS)

Paliwal, U.; Joshi, K. B.

2018-05-01

In this work the first-principles study of structural and electronic properties of Be0.25Zn0.75S mixed compound is presented. The calculations are performed applying the QUANTUM ESPRESSO code utilizing the Perdew, Becke, Ernzerhof generalized gradient approximation in the framework of density functional theory. Adopting standard optimization strategy, the ground state equilibrium lattice constant and bulk modulus are calculated. After settling the structure the electronic band structure, bandgap and static dielectric constant are evaluated. In absence of any experimental work on this system our findings are compared with the available theoretical calculations which are found to follow well anticipated general trends.

Theoretical study on strain induced variations in electronic properties of 2H-MoS{sub 2} bilayer sheets

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

Dong, Liang; Dongare, Avinash M., E-mail: dongare@uconn.edu; Namburu, Raju R.

2014-02-03

The strain dependence of the electronic properties of bilayer sheets of 2H-MoS{sub 2} is studied using ab initio simulations based on density functional theory. An indirect band gap for bilayer MoS{sub 2} is observed for all variations of strain along the basal plane. Several transitions for the indirect band gap are observed for various strains for the bilayer structure. The variation of the band gap and the carrier effective masses for the holes and the electrons for the bilayer MoS{sub 2} structure under conditions of uniaxial strain, biaxial strain, as well as uniaxial stress is investigated.

Structural and electronic properties Te62+ and Te82+: A DFT study

NASA Astrophysics Data System (ADS)

Sharma, Tamanna; Tamboli, Rohit; Kanhere, D. G.; Sharma, Raman

2018-05-01

Structural and electronic properties of Tellurium cluster (Ten) and their cations (Ten2+) (n = 6, 8) have been studied theoretically using VASP within generalized gradient approximation. Ground state geometries and higher energy isomers of these clusters have been examined on the basis of total free energy calculations. Lowest energy isomers of neutral clusters are ring like structures whereas the lowest energy isomers of cations are polyhedral cages. HOMO-LUMO gap in cationic clusters is small compared to its neutral clusters. Removal of two electrons from the neutral cluster raises the free energy. Analysis of free energy, HOMO-LUMO gap and density of states (DOS) show that neutral cluster are more stable than their cations.

Study of electronic and magnetic properties of h-BN on Ni surfaces: A DFT approach

NASA Astrophysics Data System (ADS)

Sahoo, M. R.; Sahu, S.; Kushwaha, A. K.; Nayak, S.

2018-04-01

Hexagonal boron nitride (h-BN) is a promising material for implementation in spintronics due to large band gap, low spin-orbit coupling, and a small lattice mismatch to graphene and close-packedsurfaces of fcc-Ni(111). Electronic and magnetic properties of single layer hexagonal Boron Nitride (h-BN) on Ni (111) surface have been studied with density functional calculation. Since lattice constants of nickel surfaces are very close to that of h-BN, nickel acts as a good substrate. We found that the interaction between 2Pz - 3dz2 orbitals leads to change in electronic band structure as well as density of states which results spin polarization in h-BN.

Size and shape dependent optical properties of InAs quantum dots

NASA Astrophysics Data System (ADS)

Imran, Ali; Jiang, Jianliang; Eric, Deborah; Yousaf, Muhammad

2018-01-01

In this study Electronic states and optical properties of self assembled InAs quantum dots embedded in GaAs matrix have been investigated. Their carrier confinement energies for single quantum dot are calculated by time-independent Schrödinger equation in which hamiltonianian of the system is based on effective mass approximation and position dependent electron momentum. Transition energy, absorption coefficient, refractive index and high frequency dielectric constant for spherical, cylindrical and conical quantum dots with different sizes in different dimensions are calculated. Comparative studies have revealed that size and shape greatly affect the electronic transition energies and absorption coefficient. Peaks of absorption coefficients have been found to be highly shape dependent.

Electronic transport in disordered MoS2 nanoribbons

NASA Astrophysics Data System (ADS)

Ridolfi, Emilia; Lima, Leandro R. F.; Mucciolo, Eduardo R.; Lewenkopf, Caio H.

2017-01-01

We study the electronic structure and transport properties of zigzag and armchair monolayer molybdenum disulfide nanoribbons using an 11-band tight-binding model that accurately reproduces the material's bulk band structure near the band gap. We study the electronic properties of pristine zigzag and armchair nanoribbons, paying particular attention to the edges states that appear within the MoS2 bulk gap. By analyzing both their orbital composition and their local density of states, we find that in zigzag-terminated nanoribbons these states can be localized at a single edge for certain energies independent of the nanoribbon width. We also study the effects of disorder in these systems using the recursive Green's function technique. We show that for the zigzag nanoribbons, the conductance due to the edge states is strongly suppressed by short-range disorder such as vacancies. In contrast, the local density of states still shows edge localization. We also show that long-range disorder has a small effect on the transport properties of nanoribbons within the bulk gap energy window.

Computational Studies on Optoelectronic and Nonlinear Properties of Octaphyrin Derivatives

PubMed Central

Islam, Nasarul; Lone, Irfan H.

2017-01-01

The electronic and nonlinear optical (NLO) properties of octaphyrin derivatives were studied by employing the DFT/TDFT at CAM-B3LYP/6-311++G (2d, 2p) level of the theory. Thiophene, phenyl, methyl and cyano moieties were substituted on the molecular framework of octaphyrin core, in order to observe the change in optoelectronic and nonlinear response of these systems. The frontier molecular orbital studies and values of electron affinity reveals that the studied compounds are stable against the oxygen and moisture present in air. The calculated ionization energies, adiabatic electron affinity and reorganization energy values indicate that octaphyrin derivatives can be employed as effective n-type material for Organic Light Emitting Diodes (OLEDs). This character shows an enhancement with the introduction of an electron withdrawing group in the octaphyrin framework. The polarizability and hyperpolarizability values of octaphyrin derivatives demonstrate that they are good candidates for NLO devices. The nonlinear response of these systems shows enhancement on the introduction of electron donating groups on octaphyrin moiety. However, these claims needs further experimental verification. PMID:28321394

Enhancement of Natural Convection by Carbon Nanotube Films Covered Microchannel-Surface for Passive Electronic Cooling Devices.

PubMed

Zhang, Guang; Jiang, Shaohui; Yao, Wei; Liu, Changhong

2016-11-16

Owing to the outstanding properties of thermal conduction, lightweight, and chemical durability, carbon nanotubes (CNTs) have revealed promising applications in thermal management materials. Meanwhile, the increasingly popular portable electronics and the rapid development of space technology need lighter weight, smaller size, and more effective thermal management devices. Here, a novel kind of heat dissipation devices based on the superaligned CNT films and underlying microchannels is proposed, and the heat dissipation properties are measured at the natural condition. Distinctive from previous studies, by combining the advantages of microchannels and CNTs, such a novel heat dissipation device enables superior natural convection heat transfer properties. Our findings prove that the novel CNT-based devices could show an 86.6% larger total natural heat dissipation properties than bare copper plate. Further calculations of the radiation and natural convection heat transfer properties demonstrate that the excellent passive cooling properties of these CNT-based devices are primarily caused by the reinforcement of the natural convection heat transfer properties. Furthermore, the heat dissipation mechanisms are briefly discussed, and we propose that the very high heat transfer coefficients and the porous structures of superaligned CNT films play critical roles in reinforcing the natural convection. The novel CNT-based heat dissipation devices also have advantages of energy-saving, free-noise, and without additional accessories. So we believe that the CNT-based heat dissipation devices would replace the traditional metal-finned heat dissipation devices and have promising applications in electronic devices, such as photovoltaic devices, portable electronic devices, and electronic displays.

Effects of doping of calcium atom(s) on structural, electronic and optical properties of binary strontium chalcogenides - A theoretical investigation using DFT based FP-LAPW methodology

NASA Astrophysics Data System (ADS)

Bhattacharjee, Rahul; Chattopadhyaya, Surya

2017-09-01

The effects of doping of Ca atom(s) on structural, electronic and optical properties of binary strontium chalcogenide semiconductor compounds have been investigated theoretically using DFT based FP-LAPW approach by modeling the rock-salt (B1) ternary alloys CaxSr1-xS, CaxSr1-xSe and CaxSr1-xTe at some specific concentrations 0 ≤ x ≤ 1 and studying their aforesaid properties. The exchange-correlation potentials for their structural properties have been computed using the Wu-Cohen generalized-gradient approximation (WC-GGA) scheme, while those for the electronic and optical properties have been computed using recently developed Tran-Blaha modified Becke-Johnson (TB-mBJ) scheme. In addition, we have computed the electronic and optical properties with the traditional BLYP and PBE-GGA schemes for comparison. The atomic and orbital origin of different electronic states in the band structure of each of the compounds have been identified from the respective density of states (DOS). Using the approach of Zunger and co-workers, the microscopic origin of band gap bowing has been discussed in term of volume deformation, charge exchange and structural relaxation. Bonding characteristics among the constituent atoms of each of the specimens have been discussed from their charge density contour plots. Optical properties of the binary compounds and ternary alloys have been investigated theoretically in terms of their respective dielectric function, refractive index, normal incidence reflectivity and optical conductivity. Several calculated results have been compared with available experimental and other theoretical data.

Electronic Structure and Transport in Solids from First Principles

NASA Astrophysics Data System (ADS)

Mustafa, Jamal Ibrahim

The focus of this dissertation is the determination of the electronic structure and trans- port properties of solids. We first review some of the theory and computational methodology used in the calculation of electronic structure and materials properties. Throughout the dissertation, we make extensive use of state-of-the-art software packages that implement density functional theory, density functional perturbation theory, and the GW approximation, in addition to specialized methods for interpolating matrix elements for extremely accurate results. The first application of the computational framework introduced is the determination of band offsets in semiconductor heterojunctions using a theory of quantum dipoles at the interface. This method is applied to the case of heterojunction formed between a new metastable phase of silicon, with a rhombohedral structure, and cubic silicon. Next, we introduce a novel method for the construction of localized Wannier functions, which we have named the optimized projection functions method (OPFM). We illustrate the method on a variety of systems and find that it can reliably construct localized Wannier functions with minimal user intervention. We further develop the OPFM to investigate a class of materials called topological insulators, which are insulating in the bulk but have conductive surface states. These properties are a result of a nontrivial topology in their band structure, which has interesting effects on the character of the Wannier functions. In the last sections of the main text, the noble metals are studied in great detail, including their electronic properties and carrier dynamics. In particular, we investigate, the Fermi surface properties of the noble metals, specifically electron-phonon scattering lifetimes, and subsequently the transport properties determined by carriers on the Fermi surface. To achieve this, a novel sampling technique is developed, with wide applicability to transport calculations. Additionally, the generation and transport of hot carriers is studied extensively. The distribution of hot carriers generated from the decay of plasmons is explored over a range of energy, and the transport properties, particularly the lifetimes and mean-free-paths, of the hot carriers are determined. Lastly, appendices detailing the implementation of the algorithms developed in the work is presented, along with a useful derivation of the electron-plasmon matrix elements.

Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases

NASA Astrophysics Data System (ADS)

Fazl-i-Sattar; Ullah, Zakir; Ata-ur-Rahman; Rauf, Abdur; Tariq, Muhammad; Tahir, Asif Ali; Ayub, Khurshid; Ullah, Habib

2015-04-01

Density functional theory (DFT) and phytochemical study of a natural product, Diospyrin (DO) have been carried out. A suitable level of theory was developed, based on correlating the experimental and theoretical data. Hybrid DFT method at B3LYP/6-31G (d,p) level of theory is employed for obtaining the electronic, spectroscopic, inter-molecular interaction and thermodynamic properties of DO. The exact structure of DO is confirmed from the nice validation of the theory and experiment. Non-covalent interactions of DO with different atmospheric gases such as NH3, CO2, CO, and H2O were studied to find out its electroactive nature. The experimental and predicted geometrical parameters, IR and UV-vis spectra (B3LYP/6-31+G (d,p) level of theory) show excellent correlation. Inter-molecular non-bonding interaction of DO with atmospheric gases is investigated through geometrical parameters, electronic properties, charge analysis, and thermodynamic parameters. Electronic properties include, ionization potential (I.P.), electron affinities (E.A.), electrostatic potential (ESP), density of states (DOS), HOMO, LUMO, and band gap. All these characterizations have corroborated each other and confirmed the presence of non-covalent nature in DO with the mentioned gases.

Characterizing the temperature dependence of electronic packaging-material properties

NASA Astrophysics Data System (ADS)

Fu, Chia-Yu; Ume, Charles

1995-06-01

A computer-controlled, temperature-dependent material characterization system has been developed for thermal deformation analysis in electronic packaging applications, especially for printed wiring assembly warpage study. For fiberglass-reinforced epoxy (FR-4 type) material, the Young's moduli decrease to as low as 20-30% of the room-temperature values, while the shear moduli decrease to as low as 60-70% of the room-temperature values. The electrical resistance strain gage technique was used in this research. The test results produced overestimated values in property measurements, and this was shown in a case study. A noncontact strau]n measurement technique (laser extensometer) is now being used to measure these properties. Discrepancies of finite-element warpage predictions using different property values increase as the temperature increases from the stress-free temperature.

The under-pressure behaviour of mechanical, electronic and optical properties of calcium titanate and its ground state thermoelectric response

NASA Astrophysics Data System (ADS)

Noor, N. A.; Alay-e-Abbas, S. M.; Hassan, M.; Mahmood, I.; Alahmed, Z. A.; Reshak, A. H.

2017-08-01

In this study, the elastic, electronic, optical and thermoelectric properties of CaTiO3 perovskite oxide have been investigated using first-principles calculations. The generalised gradient approximation (GGA) has been employed for evaluating structural and elastic properties, while the modified Becke Johnson functional is used for studying the optical response of this compound. In addition to ground state physical properties, we also investigate the effects of pressure (0, 30, 60, 90 and 120 GPa) on the electronic structure of CaTiO3. The application of pressure from 0 to 90 GPa shows that the indirect band gap (Γ-M) of CaTiO3 increases with increasing pressure and at 120 GPa it spontaneously decreases transforming cubic CaTiO3 to a direct (Γ-Γ) band gap material. The complex dielectric function and some optical parameters are also investigated under the application of pressures. All the calculated optical properties have been found to exhibit a shift to the higher energies with the increase of applied pressure suggesting potential optoelectronic device applications of CaTiO3. The thermoelectric properties of CaTiO3 have been computed at 0 GPa in terms of electrical conductivity, thermal conductivity and Seebeck coefficient.

Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties.

PubMed

Autschbach, Jochen; Srebro, Monika

2014-08-19

Kohn-Sham theory (KST) is the "workhorse" of numerical quantum chemistry. This is particularly true for first-principles calculations of ground- and excited-state properties for larger systems, including electronic spectra, electronic dynamic and static linear and higher order response properties (including nonlinear optical (NLO) properties), conformational or dynamic averaging of spectra and response properties, or properties that are affected by the coupling of electron and nuclear motion. This Account explores the sometimes dramatic impact of the delocalization error (DE) and possible benefits from the use of long-range corrections (LC) and "tuning" of functionals in KST calculations of molecular ground-state and response properties. Tuning refers to a nonempirical molecule-specific determination of adjustable parameters in functionals to satisfy known exact conditions, for instance, that the energy of the highest occupied molecular orbital (HOMO) should be equal to the negative vertical ionization potential (IP) or that the energy as a function of fractional electron numbers should afford straight-line segments. The presentation is given from the viewpoint of a chemist interested in computations of a variety of molecular optical and spectroscopic properties and of a theoretician developing methods for computing such properties with KST. In recent years, the use of LC functionals, functional tuning, and quantifying the DE explicitly have provided valuable insight regarding the performance of KST for molecular properties. We discuss a number of different molecular properties, with examples from recent studies from our laboratory and related literature. The selected properties probe different aspects of molecular electronic structure. Electric field gradients and hyperfine coupling constants can be exquisitely sensitive to the DE because it affects the ground-state electron density and spin density distributions. For π-conjugated molecules, it is shown how the DE manifests itself either in too strong or too weak delocalization of localized molecular orbitals (LMOs). Optical rotation is an electric-magnetic linear response property that is calculated in a similar fashion as the electric polarizability, but it is more sensitive to approximations and can benefit greatly from tuning and small DE. Hyperpolarizabilities of π-conjugated "push-pull" systems are examples of NLO properties that can be greatly improved by tuning of range-separated exchange (RSE) functionals, in part due to improved charge-transfer excitation energies. On-going work on band gap predictions is also mentioned. The findings may provide clues for future improvements of KST because different molecular properties exhibit varying sensitivity to approximations in the electronic structure model. The utility of analyzing molecular properties and the impact of the DE in terms of LMOs, representing "chemist's orbitals" such as individual lone pairs and bonds, is highlighted.

Combined use of optical and electron microscopic techniques for the measurement of hygroscopic property, chemical composition, and morphology of individual aerosol particles.

PubMed

Ahn, Kang-Ho; Kim, Sun-Man; Jung, Hae-Jin; Lee, Mi-Jung; Eom, Hyo-Jin; Maskey, Shila; Ro, Chul-Un

2010-10-01

In this work, an analytical method for the characterization of the hygroscopic property, chemical composition, and morphology of individual aerosol particles is introduced. The method, which is based on the combined use of optical and electron microscopic techniques, is simple and easy to apply. An optical microscopic technique was used to perform the visual observation of the phase transformation and hygroscopic growth of aerosol particles on a single particle level. A quantitative energy-dispersive electron probe X-ray microanalysis, named low-Z particle EPMA, was used to perform a quantitative chemical speciation of the same individual particles after the measurement of the hygroscopic property. To validate the analytical methodology, the hygroscopic properties of artificially generated NaCl, KCl, (NH(4))(2)SO(4), and Na(2)SO(4) aerosol particles of micrometer size were investigated. The practical applicability of the analytical method for studying the hygroscopic property, chemical composition, and morphology of ambient aerosol particles is demonstrated.

Synthesis, Characterization and Applications of One-Dimensional Metal Oxide Nanostructures

NASA Astrophysics Data System (ADS)

Santulli, Alexander

Nanomaterials have been of keen research interest, owing to their exciting and unique properties (e.g. optical, magnetic, electronic, and mechanical). These properties allow nanomaterials to have many applications in areas of medicine, alternative energy, catalysis, and information storage. In particular, one-dimensional (1D) nanomaterials are highly advantageous, owing to the inherent anisotropic nature, which allows for effective transport and study of properties on the nanoscale. More specifically, 1D metal oxide nanomaterials are of particular interest, owing to their high thermal and chemical stability, as well as their intriguing optical, electronic, and magnetic properties. Herein, we will investigate the synthesis and characterization of vanadium oxide, lithium niobate and chromium oxide. We will explore the methodologies utilized for the synthesis of these materials, as well as the overall properties of these unique nanomaterials. Furthermore, we will explore the application of titanium dioxide nanomaterials as the electron transport layer in dye sensitized solar cells (DSSCs), with an emphasis on the effect of the nanoscale morphology on the overall device efficiency.

Adsorption of alanine with heteroatom substituted fullerene for solar cell application: A DFT study.

PubMed

Dheivamalar, S; Sugi, L; Ravichandran, K; Sriram, S

2018-09-05

C 20 is the most important fullerene cage and alanine is the simplest representation of a backbone unit of the protein. The absorption feasibility of alanine molecule in the Si-doped C 20 and B-doped C 20 fullerenes has been studied based on calculated electronic properties of fullerenes using density functional theory (DFT). In this work, we explore the ability of Si-doped C 20 , B-doped C 20 fullerene to interact with alanine at the DFT-B3LYP/6-31G, RHF level of theory. We find that noticeable structural change takes place in C 20 when one of its carbon is substituted with Si or B. The molecular geometry, electronic properties and vibrational analysis have also been performed on the title compounds. The NMR study reveals the aromaticity of the pure and doped fullerene compounds. Stability of the doped fullerene - alanine compound arises from hyper conjugative interactions. It leads to one of the major property of bioactivity, charge transfer and delocalization of charge and this properties has been analyzed using Natural Bond Orbital (NBO) analysis. The energy gap of the doped fullerene reveals that there is a decrease in the size of energy gap significantly, making them more reactive as compared to C 20 fullerene. Theoretical studies of the electronic spectra by using time - dependent density functional theory (TD-DFT) method were helpful to interpret the observed electronic transition state. We aim to optimize the performance of the solar cells by altering the frontier orbital energy gaps. Considering all studied properties, it may be inferred that the applicability of C 20 fullerene as the non-linear optical (NLO) material and its NLO property would increase on doping fullerene with Si and B atom. Specifically C 19 Si would be better among them. Copyright © 2018. Published by Elsevier B.V.

Application of calculated NMR parameters, aromaticity indices and wavefunction properties for evaluation of corrosion inhibition efficiency of pyrazine inhibitors

NASA Astrophysics Data System (ADS)

Behzadi, Hadi; Manzetti, Sergio; Dargahi, Maryam; Roonasi, Payman; Khalilnia, Zahra

2018-01-01

In light of the importance of developing novel corrosion inhibitors, a series of quantum chemical calculations were carried out to evaluate 15N chemical shielding CS tensors as well as aromaticity indexes including NICS, HOMA, FLU, and PDI of three pyrazine derivatives, 2-methylpyrazine (MP), 2-aminopyrazine (AP) and 2-amino-5-bromopyrazine (ABP). The NICS parameters have been shown in previous studies to be paramount to the prediction of anti-corrosion properties, and have been combined here with HOMA, FLU and PDI and detailed wavefunction analysis to determine the effects from bromination and methylation on pyrazine. The results show that the electron density around the nitrogens, represented by CS tensors, can be good indicators of anti-corrosion efficiency. Additionally, the NICS, FLU and PDI, as aromaticity indicators of molecule, are well correlated with experimental corrosion inhibition efficiencies of the studied inhibitors. Bader sampling and detailed wavefunction analysis shows that the major effects from bromination on the pyrazine derivatives affect the Laplacian of the electron density of the ring, delocalizing the aromatic electrons of the carbon atoms into lone pairs and increasing polarization of the Laplacian values. This feature is well agreement with empirical studies, which show that ABP is the most efficient anti-corrosion compound followed by AP and MP, a property which can be attributed and predicted by derivation of the Laplacian of the electron density of the ring nuclei. This study shows the importance of devising DFT methods for development of new corrosion inhibitors, and the strength of electronic and nuclear analysis, and depicts most importantly how corrosion inhibitors composed of aromatic moieties may be modified to increase anti-corrosive properties.

The optical spectrum of ternary alloy BBi1-xAsx

NASA Astrophysics Data System (ADS)

Yalcin, Battal G.; Aslan, M.; Ozcan, M. H.; Rahnamaye Aliabad, H. A.

2016-06-01

Among the III-V semiconductors, boron BBi and BAs as well as their alloys have attracted both scientific and technological interest in recent years. We present a calculation of the structural, electronic and optical properties of ternary alloy BBi1-xAsx by means of the WIEN2k software package. The exchange-correlation potential is treated by the generalized gradient approximation (GGA) within the schema of Wu and Cohen. Also, we have used the modified Becke-Johnson (mBJ) formalism to improve the band gap results. All the calculations have been performed after geometry optimization. In this study, we have investigated structural properties such as the lattice constant (a0), bulk modulus (B0) and its pressure derivative (B‧), and calculated the electronic band structures of the studied materials. Accurate calculation of linear optical properties, such as real (ɛ 1) and imaginary (ɛ 2) dielectric functions, reflectivity (R), electron energy loss spectrum, absorption coefficient (α), refractive index (n) and sum rule (Neff) are investigated. Our obtained results for studied binary compounds, BBi and BAs, fairly coincide with other theoretical calculations and experimental measurements. According to the best of our knowledge, no experimental or theoretical data are presently available for the studied ternary alloy BBi1-xAsx (0 < x < 1). The role of electronic band structure calculation with regards to the linear optical properties of BBi1-xAsx is discussed. The effect of the spin-orbit interaction (SOI) is also investigated and found to be quite small.

Properties of magnetized Coulomb crystals of ions with polarizable electron background

NASA Astrophysics Data System (ADS)

Kozhberov, A. A.

2018-06-01

We have studied phonon and thermodynamic properties of a body-centered cubic (bcc) Coulomb crystal of ions with weakly polarized electron background in a uniform magnetic field B. At B = 0, the difference between phonon moments calculated using the Thomas-Fermi (TF) and random phase approximations is always less than 1% and for description of phonon properties of a crystal, TF formalism was used. This formalism was successfully applied to investigate thermodynamic properties of magnetized Coulomb crystals. It was shown that the influence of the polarization of the electron background is significant only at κ TF a > 0.1 and T ≪ T p ( 1 + h2 ) - 1 / 2 , where κTF is the Thomas-Fermi wavenumber, a is the ion sphere radius, T p ≡ ℏ ω p is the ion plasma temperature, h ≡ ω B / ω p , ωB is the ion cyclotron frequency, and ωp is the ion plasma frequency.

Mechanical characterization of TiO{sub 2} nanofibers produced by different electrospinning techniques

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

Vahtrus, Mikk; Šutka, Andris; Institute of Silicate Materials, Riga Technical University, P. Valdena 3/7, Riga LV-1048

2015-02-15

In this work TiO{sub 2} nanofibers produced by needle and needleless electrospinning processes from the same precursor were characterized and compared using Raman spectroscopy, transmission electron microscopy (TEM), scanning electron microscopy (SEM) and in situ SEM nanomechanical testing. Phase composition, morphology, Young's modulus and bending strength values were found. Weibull statistics was used to evaluate and compare uniformity of mechanical properties of nanofibers produced by two different methods. It is shown that both methods yield nanofibers with very similar properties. - Graphical abstract: Display Omitted - Highlights: • TiO{sub 2} nanofibers were produced by needle and needleless electrospinning processes. •more » Structure was studied by Raman spectroscopy and electron microscopy methods. • Mechanical properties were measured using advanced in situ SEM cantilevered beam bending technique. • Both methods yield nanofibers with very similar properties.« less

First principles electronic and thermal properties of some AlRE intermetallics

NASA Astrophysics Data System (ADS)

Srivastava, Vipul; Sanyal, Sankar P.; Rajagopalan, M.

2008-10-01

A study on structural and electronic properties of non-magnetic cubic B 2-type AlRE (RE=Sc, Y, La, Ce, Pr and Lu) intermetallics has been done theoretically. The self-consistent tight binding linear muffin tin orbital method is used to describe the electronic properties of these intermetallics at ambient and at high pressure. These compounds show metallic behavior under ambient conditions. The variation of density of states under compression indicates some possibility of structural phase transformation in AlLa, AlCe and AlPr. Thermal properties like Debye temperature and Grüneisen constant are calculated at T=0 K and at ambient pressure within the Debye-Grüneisen model and compared with the others’ theoretical results. Our results are in good agreement. We have also performed a pressure-induced variation of Debye temperature and have found a decrease in Debye temperature around 40 kbar in AlRE (RE=La, Ce, Pr) intermetallics.

Spin localization, magnetic ordering, and electronic properties of strongly correlated Ln2O3 sesquioxides (Ln=La, Ce, Pr, Nd)

NASA Astrophysics Data System (ADS)

El-Kelany, Kh. E.; Ravoux, C.; Desmarais, J. K.; Cortona, P.; Pan, Y.; Tse, J. S.; Erba, A.

2018-06-01

Lanthanide sesquioxides are strongly correlated materials characterized by highly localized unpaired electrons in the f band. Theoretical descriptions based on standard density functional theory (DFT) formulations are known to be unable to correctly describe their peculiar electronic and magnetic features. In this study, electronic and magnetic properties of the first four lanthanide sesquioxides in the series are characterized through a reliable description of spin localization as ensured by hybrid functionals of the DFT, which include a fraction of nonlocal Fock exchange. Because of the high localization of the f electrons, multiple metastable electronic configurations are possible for their ground state depending on the specific partial occupation of the f orbitals: the most stable configuration is here found and characterized for all systems. Magnetic ordering is explicitly investigated, and the higher stability of an antiferromagnetic configuration with respect to the ferromagnetic one is predicted. The critical role of the fraction of exchange on the description of their electronic properties (notably, on spin localization and on the electronic band gap) is addressed. In particular, a recently proposed theoretical approach based on a self-consistent definition—through the material dielectric response—of the optimal fraction of exchange in hybrid functionals is applied to these strongly correlated materials.

Optical and electronic properties of conductive ternary nitrides with rare- or alkaline-earth elements

NASA Astrophysics Data System (ADS)

Kassavetis, S.; Hodroj, A.; Metaxa, C.; Logothetidis, S.; Pierson, J. F.; Patsalas, P.

2016-12-01

Conductive nitrides, such as TiN, are key engineering materials for electronics, photonics, and plasmonics; one of the essential issues for such applications is the ability of tuning the conduction electron density, the resistivity, and the electron scattering. While enhancing the conduction electron density and blueshifting the intraband absorption towards the UV were easily achieved previously, reducing the conduction electron density and redshifting the intraband absorption into the infrared are still an open issue. The latter is achieved in this work by alloying TiN by rare earth (RE = Sc, Y, La) or alkaline earth (AE = Mg, Ca) atoms in Ti substitutional positions. The produced TixRE1-xN and TixAE1-xN thin film samples were grown by a hybrid arc evaporation/sputtering process, and most of them are stable in the B1 cubic structure. Their optical properties were studied in an extensive spectral range by spectroscopic ellipsometry. The ellipsometric spectra were analyzed and quantified by the Drude-Lorentz model, which provided the conduction electron density, the electron mean free path, and the resistivity. The observed interband transitions are firmly assigned, and the optical and electrical properties of TixRE1-xN and TixAE1-xN are quantitatively correlated with their composition and crystal structure.

Electronic properties of carbon fibers intercalated with copper chloride

NASA Technical Reports Server (NTRS)

Oshima, H.; Natarajan, V.; Woollam, J. A.; Yavrouian, A.; Haugland, E. J.; Tsuzuku, T.

1984-01-01

Copper chloride intercalated pitch-based carbon fibers are found to have electrical resistivities as low as 12.9 micro-ohm-cm, and are air- and thermally-stable at and above room temperature. This is therefore a good candidate system for conductor application. In addition, Shubnikov-deHaas quantum oscillatory effects were found, and electronic properties of the intercalated fiber are studied using magnetic fields to 20 tesla.

Electronic and Electrochemical Properties of Nitrogen Doped Carbon Nanotubes

DTIC Science & Technology

2006-10-31

will be investigated. The research results will evaluate the potentials of nitrogen-doped carbon nanotubes for development of cathodes, gas sensors ...DPA – diphenylanthracene CVD – chemical vapor deposition CNx – nitrogen-doped carbon CNT – carbon nanotube MWNT – multiwall carbon nanotube SEM...3 Summary Page The aim of the project was a study of effect of nitrogen doping on the electronic and electrochemical properties of CNT . During

Carbon nanotube conditioning: ab initio simulations of the effect of defects and doping on the electronic properties of carbon nanotube systems.

NASA Astrophysics Data System (ADS)

Soto, Matias; Barrera, Enrique

Using carbon nanotubes for electrical conduction applications at the macroscale has proven to be a difficult task, mainly, due to defects and impurities present, and lack of uniform electronic properties in synthesized carbon nanotube bundles. Some researchers have suggested that growing only metallic armchair nanotubes and arranging them with an ideal contact length could lead to the ultimate electrical conductivity; however, such recipe presents too high of a cost to pay. A different route and the topic of this work is to learn to manage the defects, impurities, and the electronic properties of carbon nanotubes present, so that the electrical conduction of a bundle or even wire may be enhanced. We used density functional theory calculations to study the effect of defects and doping on the electronic structure of metallic, semi-metal and semiconducting carbon nanotubes in order to gain a clear picture of their properties. Additionally, using dopants to increase the conductance across a junction between two carbon nanotubes was studied for different configurations. Finally, interaction potentials obtained via first-principles calculations were generalized by developing mathematical models for the purpose of running simulations at a larger length scale using molecular dynamics. Partial funding was received from CONACyT Scholarship 314419.

Physical and optical properties of DCJTB dye for OLED display applications: Experimental and theoretical investigation

NASA Astrophysics Data System (ADS)

Kurban, Mustafa; Gündüz, Bayram

2017-06-01

In this study, 4-(dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran (DCJTB) was achieved using the experimental and theoretical studies. The electronic, optical and spectroscopic properties of DCJTB molecule were first investigated by performing experimental both solution and thin film techniques and then theoretical calculations. Theoretical results showed that one intense electronic transition is 505.26 nm a quite reasonable and agreement with the measured experimental data 505.00 and 503 nm with solution technique and film technique, respectively. Experimental and simple models were also taken into consideration to calculate the optical refractive index (n) of DCJTB molecule. The structural and electronic properties were next calculated using density functional theory (DFT) with B3LYP/6-311G (d, p) basis set. UV, FT-IR spectra characteristics and the electronic properties, such as frontier orbitals, and band gap energy (Eg) of DCJTB were also recorded time-dependent (TD) DFT approach. The theoretical Eg value were found to be 2.269 eV which is consistent with experimental results obtained from solution technique for THF solvent (2.155 eV) and literature (2.16 eV). The results herein obtained reveal that solution is simple, cost-efficient and safe for optoelectronic applications when compared with film technique.

Electron transport in single molecules: from benzene to graphene.

PubMed

Chen, F; Tao, N J

2009-03-17

Electron movement within and between molecules--that is, electron transfer--is important in many chemical, electrochemical, and biological processes. Recent advances, particularly in scanning electrochemical microscopy (SECM), scanning-tunneling microscopy (STM), and atomic force microscopy (AFM), permit the study of electron movement within single molecules. In this Account, we describe electron transport at the single-molecule level. We begin by examining the distinction between electron transport (from semiconductor physics) and electron transfer (a more general term referring to electron movement between donor and acceptor). The relation between these phenomena allows us to apply our understanding of single-molecule electron transport between electrodes to a broad range of other electron transfer processes. Electron transport is most efficient when the electron transmission probability via a molecule reaches 100%; the corresponding conductance is then 2e(2)/h (e is the charge of the electron and h is the Planck constant). This ideal conduction has been observed in a single metal atom and a string of metal atoms connected between two electrodes. However, the conductance of a molecule connected to two electrodes is often orders of magnitude less than the ideal and strongly depends on both the intrinsic properties of the molecule and its local environment. Molecular length, means of coupling to the electrodes, the presence of conjugated double bonds, and the inclusion of possible redox centers (for example, ferrocene) within the molecular wire have a pronounced effect on the conductance. This complex behavior is responsible for diverse chemical and biological phenomena and is potentially useful for device applications. Polycyclic aromatic hydrocarbons (PAHs) afford unique insight into electron transport in single molecules. The simplest one, benzene, has a conductance much less than 2e(2)/h due to its large LUMO-HOMO gap. At the other end of the spectrum, graphene sheets and carbon nanotubes--consisting of infinite numbers of aromatic rings--have small or even zero energy gaps between the conduction and valence bands. Between these two limits are intermediate molecules with rich properties, such as perylene derivatives made of seven aromatic rings; the properties of these types of molecules have yet to be fully explored. Studying PAHs is important not only in answering fundamental questions about electron transport but also in the ongoing quest for molecular-scale electronic devices. This line of research also helps bridge the gap between electron transfer phenomena in small redox molecules and electron transport properties in nanostructures.

Effect of Surface Termination on the Electonic Properties of LaNiO₃ Films

DOE PAGES

Kumah, Divine P.; Malashevich, Andrei; Disa, Ankit S.; ...

2014-11-06

The electronic and structural properties of thin LaNiO₃ films grown by using molecular beam epitaxy are studied as a function of the net ionic charge of the surface terminating layer. We demonstrate that electronic transport in nickelate heterostructures can be manipulated through changes in the surface termination due to a strong coupling of the surface electrostatic properties to the structural properties of the Ni—O bonds that govern electronic conduction. We observe experimentally and from first-principles theory an asymmetric response of the structural properties of the films to the sign of the surface charge, which results from a strong interplay betweenmore » electrostatic and mechanical boundary conditions governing the system. The structural response results in ionic buckling in the near-surface NiO₂ planes for films terminated with negatively charged NiO₂ and bulklike NiO₂ planes for films terminated with positively charged LaO planes. The ability to modify transport properties by the deposition of a single atomic layer can be used as a guiding principle for nanoscale device fabrication.« less

Electronic structure and properties of unsubstituted rhodamine in different electron states

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

Artyukhov, V.Ya.

1988-04-01

An analysis is given of the electron density distribution, dipole moment variation, and proton acceptor properties of unsubstituted rhodamine molecules in different electron states. It is shown that the electron density redistribution between the pyronine and benzoin parts of rhodamine may be large and strongly affect the molecular properties. In one of the electron transitions (S/sub 4/) producing the third absorption band the proton acceptor power markedly increases, giving rise to a protonated form under suitable conditions.

Electronic structure and properties of unsubstituted rhodamine in different electron states

NASA Astrophysics Data System (ADS)

Artyukhov, V. Ya.

1987-10-01

An analysis is given of the electron density distribution, dipole moment variation, and proton acceptor properties of unsubstituted rhodamine molecules in different electron states. It is shown that the electron density redistribution between the pyronine and benzoin parts of rhodamine may be large and strongly affect the molecular properties. In one of the electron transitions (S4) producing the third absorption band the proton acceptor power markedly increases, giving rise to a protonated form under suitable conditions.

Exploring the formation and electronic structure properties of the g-C3N4 nanoribbon with density functional theory

NASA Astrophysics Data System (ADS)

Wu, Hong-Zhang; Zhong, Qing-Hua; Bandaru, Sateesh; Liu, Jin; Lau, Woon Ming; Li, Li-Li; Wang, Zhenling

2018-04-01

The optical properties and condensation degree (structure) of polymeric g-C3N4 depend strongly on the process temperature. For polymeric g-C3N4, its structure and condensation degree depend on the structure of molecular strand(s). Here, the formation and electronic structure properties of the g-C3N4 nanoribbon are investigated by studying the polymerization and crystallinity of molecular strand(s) employing first-principle density functional theory. The calculations show that the width of the molecular strand has a significant effect on the electronic structure of polymerized and crystallized g-C3N4 nanoribbons, a conclusion which would be indirect evidence that the electronic structure depends on the structure of g-C3N4. The edge shape also has a distinct effect on the electronic structure of the crystallized g-C3N4 nanoribbon. Furthermore, the conductive band minimum and valence band maximum of the polymeric g-C3N4 nanoribbon show a strong localization, which is in good agreement with the quasi-monomer characters. In addition, molecular strands prefer to grow along the planar direction on graphene. These results provide new insight on the properties of the g-C3N4 nanoribbon and the relationship between the structure and properties of g-C3N4.

Exploring the formation and electronic structure properties of the g-C3N4 nanoribbon with density functional theory.

PubMed

Wu, Hong-Zhang; Zhong, Qing-Hua; Bandaru, Sateesh; Liu, Jin; Lau, Woon Ming; Li, Li-Li; Wang, Zhenling

2018-04-18

The optical properties and condensation degree (structure) of polymeric g-C 3 N 4 depend strongly on the process temperature. For polymeric g-C 3 N 4 , its structure and condensation degree depend on the structure of molecular strand(s). Here, the formation and electronic structure properties of the g-C 3 N 4 nanoribbon are investigated by studying the polymerization and crystallinity of molecular strand(s) employing first-principle density functional theory. The calculations show that the width of the molecular strand has a significant effect on the electronic structure of polymerized and crystallized g-C 3 N 4 nanoribbons, a conclusion which would be indirect evidence that the electronic structure depends on the structure of g-C 3 N 4 . The edge shape also has a distinct effect on the electronic structure of the crystallized g-C 3 N 4 nanoribbon. Furthermore, the conductive band minimum and valence band maximum of the polymeric g-C 3 N 4 nanoribbon show a strong localization, which is in good agreement with the quasi-monomer characters. In addition, molecular strands prefer to grow along the planar direction on graphene. These results provide new insight on the properties of the g-C 3 N 4 nanoribbon and the relationship between the structure and properties of g-C 3 N 4 .

One-electron propagation in Fermi, Pasta, Ulam disordered chains with Gaussian acoustic pulse pumping

NASA Astrophysics Data System (ADS)

Silva, L. D. Da; Dos Santos, J. L. L.; Ranciaro Neto, A.; Sales, M. O.; de Moura, F. A. B. F.

In this work, we consider a one-electron moving on a Fermi, Pasta, Ulam disordered chain under effect of electron-phonon interaction and a Gaussian acoustic pulse pumping. We describe electronic dynamics using quantum mechanics formalism and the nonlinear atomic vibrations using standard classical physics. Solving numerical equations related to coupled quantum/classical behavior of this system, we study electronic propagation properties. Our calculations suggest that the acoustic pumping associated with the electron-lattice interaction promote a sub-diffusive electronic dynamics.

Evaluation of consolidation method on mechanical and structural properties of ODS RAF steel

NASA Astrophysics Data System (ADS)

Frelek-Kozak, M.; Kurpaska, L.; Wyszkowska, E.; Jagielski, J.; Jozwik, I.; Chmielewski, M.

2018-07-01

In the present work, the effects of the fabrication method on mechanical and structural properties of 12%Cr, 2%W, 0.25%Ti, 0.25%Y2O3 steels were investigated. Materials obtained by Spark Plasma Sintering (SPS), Hot Isostatic Pressing (HIP) and Hot Extrusion (HE) methods were studied. The microstructure was characterized by using Scanning Electron Microscopy (SEM) and Electron Backscatter Diffraction analysis (EBSD). Mechanical properties of the studied samples were evaluated by using Vickers micro hardness HV0.1, Small Punch Test (SPT) and nanoindentation (NI) methods. The analysis revealed that samples manufactured via HIP and SPS processes exhibit very similar properties, whereas SPS method produces material with slightly lower hardness. In addition, significantly lower mechanical properties of the specimens after HE process were observed. The study described in this article addresses also the problems of mechanical parameters measured in micro- and nano-scale experiments and aims to identify possible pitfalls related to the use of various manufacturing technologies.

Electronic transport properties of nano-scale Si films: an ab initio study

NASA Astrophysics Data System (ADS)

Maassen, Jesse; Ke, Youqi; Zahid, Ferdows; Guo, Hong

2010-03-01

Using a recently developed first principles transport package, we study the electronic transport properties of Si films contacted to heavily doped n-type Si leads. The quantum transport analysis is carried out using density functional theory (DFT) combined with nonequilibrium Green's functions (NEGF). This particular combination of NEGF-DFT allows the investigation of Si films with thicknesses in the range of a few nanometers and lengths up to tens of nanometers. We calculate the conductance, the momentum resolved transmission, the potential profile and the screening length as a function of length, thickness, orientation and surface structure. Moreover, we compare the properties of Si films with and without a top surface passivation by hydrogen.

Effect of iron doping on structural and microstructural properties of nanocrystalline ZnSnO3 thin films prepared by spray pyrolysis techniques

NASA Astrophysics Data System (ADS)

Pathan, Idris G.; Suryawanshi, Dinesh N.; Bari, Anil R.; Patil, Lalchand A.

2018-05-01

This work presents the effect of iron doping having different volume ratios (1 ml, 2.5 ml and 5 ml) on the structural, microstructural and electrical properties of zinc stannate thin films, prepared by spray pyrolysis method. These properties were characterized with X-ray diffraction (XRD) and Transmission Electron Microscope (TEM). In our study, XRD pattern indicates that ZnSnO3 has a perovskite phase with face exposed hexahedron structure. The electron diffraction fringes observed are in consistent with the peak observed in XRD patterns. Moreover the sensor reported in our study is cost-effective, user friendly and easy to fabricate.

Single-particle properties of the Hubbard model in a novel three-pole approximation

NASA Astrophysics Data System (ADS)

Di Ciolo, Andrea; Avella, Adolfo

2018-05-01

We study the 2D Hubbard model using the Composite Operator Method within a novel three-pole approximation. Motivated by the long-standing experimental puzzle of the single-particle properties of the underdoped cuprates, we include in the operatorial basis, together with the usual Hubbard operators, a field describing the electronic transitions dressed by the nearest-neighbor spin fluctuations, which play a crucial role in the unconventional behavior of the Fermi surface and of the electronic dispersion. Then, we adopt this approximation to study the single-particle properties in the strong coupling regime and find an unexpected behavior of the van Hove singularity that can be seen as a precursor of a pseudogap regime.

A new strategy to produce low-density polyethylene (LDPE)-based composites simultaneously with high flame retardancy and high mechanical properties

NASA Astrophysics Data System (ADS)

Shen, Liguo; Li, Jianxi; Li, Renjie; Lin, Hongjun; Chen, Jianrong; Liao, Bao-Qiang

2018-04-01

In this study, a new strategy which blends low-density polyethylene (LDPE), magnesium hydroxide (MH) and lauryl acrylate by electron-beam radiation for production of LDPE-based composites with high performance was proposed. It was found that, MH played main roles in flame retardancy but reduced processing flow and mechanical properties of the composites. Meanwhile, melt flow rate (MFR) increased while viscosity of the composites decreased with lauryl acrylate content increased, facilitating LDPE composites processing. Electron beam radiation could prompt crosslinking of lauryl acrylate, which significantly enhanced the mechanical properties of LDPE composites. Meanwhile, lauryl acrylate addition only slightly decreased the flame retardancy, suggesting that LDPE composites could remain high flame retardancy even when lauryl acrylate content was high. The study highly demonstrated the feasibility to produce LDPE-based composites simultaneously with high flame retardancy and high mechanical properties by the blending strategy provided in this study.

Dielectric properties of inorganic fillers filled epoxy thin film

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

Norshamira, A., E-mail: myra.arshad@gmail.com; Mariatti, M., E-mail: mariatti@usm.my

2015-07-22

The demand on the small size and high performance electronics has driven changes in the electronic packaging requirements from discrete capacitor to embedded capacitor. Embedded capacitor can improve electrical performance compared with discrete capacitor. This study aimed to achieve high dielectric of epoxy thin film composite that were targeted for application as embedded capacitor. In this study, inorganic fillers such as Calcium Copper Titanate (CCTO), Iron(III) Oxide (Fe{sub 2}O{sub 3}) and Titanium Dioxide (TiO{sub 2}) were loaded in epoxy system at 5 and 20vol%. Morphology and dielectric properties were investigated to identify the effect of fillers loading and types ofmore » fillers on the properties of epoxy thin film composite. Based on the study, CCTO with 20vol% loading was found to have good dielectric properties compared to other type of fillers.« less

Molecular Diode Studies Based on a Highly Sensitive Molecular Measurement Technique.

PubMed

Iwane, Madoka; Fujii, Shintaro; Kiguchi, Manabu

2017-04-26

In 1974, molecular electronics pioneers Mark Ratner and Arieh Aviram predicted that a single molecule could act as a diode, in which electronic current can be rectified. The electronic rectification property of the diode is one of basic functions of electronic components and since then, the molecular diode has been investigated as a first single-molecule device that would have a practical application. In this review, we first describe the experimental fabrication and electronic characterization techniques of molecular diodes consisting of a small number of molecules or a single molecule. Then, two main mechanisms of the rectification property of the molecular diode are discussed. Finally, representative results for the molecular diode are reviewed and a brief outlook on crucial issues that need to be addressed in future research is discussed.

Molecular Diode Studies Based on a Highly Sensitive Molecular Measurement Technique

PubMed Central

Iwane, Madoka; Fujii, Shintaro; Kiguchi, Manabu

2017-01-01

In 1974, molecular electronics pioneers Mark Ratner and Arieh Aviram predicted that a single molecule could act as a diode, in which electronic current can be rectified. The electronic rectification property of the diode is one of basic functions of electronic components and since then, the molecular diode has been investigated as a first single-molecule device that would have a practical application. In this review, we first describe the experimental fabrication and electronic characterization techniques of molecular diodes consisting of a small number of molecules or a single molecule. Then, two main mechanisms of the rectification property of the molecular diode are discussed. Finally, representative results for the molecular diode are reviewed and a brief outlook on crucial issues that need to be addressed in future research is discussed. PMID:28445393

Research of the Electron Cyclotron Emission with Vortex Property excited by high power high frequency Gyrotron

NASA Astrophysics Data System (ADS)

Goto, Yuki; Kubo, Shin; Tsujimura, Tohru; Takubo, Hidenori

2017-10-01

Recently, it has been shown that the radiation from a single electron in cyclotron motion has vortex property. Although the cyclotron emission exists universally in nature, the vortex property has not been featured because this property is normally cancelled out due to the randomness in gyro-phase of electrons and the development of detection of the vortex property has not been well motivated. In this research, we are developing a method to generate the vortex radiation from electrons in cyclotron motion with controlled gyro-phase. Electron that rotates around the uniform static magnetic field is accelerated by right-hand circular polarized (RHCP) radiation resonantly when the cyclotron frequency coincides with the applied RHCP radiation frequency. A large number of electrons can be coherently accelerated in gyro-phase by a RHCP high power radiation so that these electrons can radiate coherent emission with vortex feature. We will show that vortex radiation created by purely rotating electrons for the first time.

Structural, bonding, and electronic properties of the hexagonal ferroelectric and paraelectric phases of LuMnO{sub 3} compound: A density functional theory study

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

Sousa, A. M.; Coutinho, W. S.; Lima, A. F.

2015-02-21

We have investigated the structural, bonding, and electronic properties of both ferroelectric (FE) and paraelectric (PE) phases of the hexagonal LuMnO{sub 3} compound using calculations based on density functional theory. The structural properties have been determined by employing the generalized gradient approximation with Perdew-Burke-Ernzerhof and Wu-Cohen parameterization. The bonding and electronic properties have been treated by recently developed modified Becke-Johnson exchange potential, which succeeded to open a band gap for both PE and FE phases, in agreement with experimental predictions. The Bader’s topological analysis of electronic density showed that the character of the Lu–O axial bonds changes when the crystalmore » exhibits the PE → FE structural transition. This fact is in agreement with experimental findings. The covalent character of the Lu–O bond significantly increases due to orbital hybridization between the Lu 5d{sub z}{sup 2} and O 2p{sub z}-states. This bonding mechanism causes the ferroelectricity in the hexagonal LuMnO{sub 3} compound.« less

Z-scan studies of the nonlinear optical properties of gold nanoparticles prepared by electron beam deposition.

PubMed

Mezher, M H; Nady, A; Penny, R; Chong, W Y; Zakaria, R

2015-11-20

This paper details the fabrication process for placing single-layer gold (Au) nanoparticles on a planar substrate, and investigation of the resulting optical properties that can be exploited for nonlinear optics applications. Preparation of Au nanoparticles on the substrate involved electron beam deposition and subsequent thermal dewetting. The obtained thin films of Au had a variation in thicknesses related to the controllable deposition time during the electron beam deposition process. These samples were then subjected to thermal annealing at 600°C to produce a randomly distributed layer of Au nanoparticles. Observation from field-effect scanning electron microscope (FESEM) images indicated the size of Au nanoparticles ranges from ∼13 to ∼48  nm. Details of the optical properties related to peak absorption of localized surface plasmon resonance (LSPR) of the nanoparticle were revealed by use of UV-Vis spectroscopy. The Z-scan technique was used to measure the nonlinear effects on the fabricated Au nanoparticle layers where it strongly relates LSPR and nonlinear optical properties.

Structural, electronic, and optical properties of the C-C complex in bulk silicon from first principles

NASA Astrophysics Data System (ADS)

Timerkaeva, Dilyara; Attaccalite, Claudio; Brenet, Gilles; Caliste, Damien; Pochet, Pascal

2018-04-01

The structure of the CiCs complex in silicon has long been the subject of debate. Numerous theoretical and experimental studies have attempted to shed light on the properties of these defects that are at the origin of the light emitting G-center. These defects are relevant for applications in lasing, and it would be advantageous to control their formation and concentration in bulk silicon. It is therefore essential to understand their structural and electronic properties. In this paper, we present the structural, electronic, and optical properties of four possible configurations of the CiCs complex in bulk silicon, namely, the A-, B-, C-, and D-forms. The configurations were studied by density functional theory and many-body perturbation theory. Our results suggest that the C-form was misinterpreted as a B-form in some experiments. Our optical investigation also tends to exclude any contribution of A- and B-forms to light emission. Taken together, our results suggest that the C-form could play an important role in heavily carbon-doped silicon.

A density-functional study on the electronic and vibrational properties of layered antimony telluride.

PubMed

Stoffel, Ralf P; Deringer, Volker L; Simon, Ronnie E; Hermann, Raphaël P; Dronskowski, Richard

2015-03-04

We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated-including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

Modeling Biophysical and Biological Properties From the Characteristics of the Molecular Electron Density, Electron Localization and Delocalization Matrices, and the Electrostatic Potential

PubMed Central

Matta*, Chérif F

2014-01-01

The electron density and the electrostatic potential are fundamentally related to the molecular hamiltonian, and hence are the ultimate source of all properties in the ground- and excited-states. The advantages of using molecular descriptors derived from these fundamental scalar fields, both accessible from theory and from experiment, in the formulation of quantitative structure-to-activity and structure-to-property relationships, collectively abbreviated as QSAR, are discussed. A few such descriptors encode for a wide variety of properties including, for example, electronic transition energies, pKa's, rates of ester hydrolysis, NMR chemical shifts, DNA dimers binding energies, π-stacking energies, toxicological indices, cytotoxicities, hepatotoxicities, carcinogenicities, partial molar volumes, partition coefficients (log P), hydrogen bond donor capacities, enzyme–substrate complementarities, bioisosterism, and regularities in the genetic code. Electronic fingerprinting from the topological analysis of the electron density is shown to be comparable and possibly superior to Hammett constants and can be used in conjunction with traditional bulk and liposolubility descriptors to accurately predict biological activities. A new class of descriptors obtained from the quantum theory of atoms in molecules' (QTAIM) localization and delocalization indices and bond properties, cast in matrix format, is shown to quantify transferability and molecular similarity meaningfully. Properties such as “interacting quantum atoms (IQA)” energies which are expressible into an interaction matrix of two body terms (and diagonal one body “self” terms, as IQA energies) can be used in the same manner. The proposed QSAR-type studies based on similarity distances derived from such matrix representatives of molecular structure necessitate extensive investigation before their utility is unequivocally established. © 2014 The Author and the Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:24777743

Structural and electronic properties of U{sub n}O{sub m} (n=1-3,m=1-3n) clusters: A theoretical study using screened hybrid density functional theory

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

Yang, Yu; Liu, Haitao; Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn

The structural and electronic properties of small uranium oxide clusters U{sub n}O{sub m} (n=1-3, m=1-3n) are systematically studied within the screened hybrid density functional theory. It is found that the formation of U–O–U bondings and isolated U–O bonds are energetically more stable than U–U bondings. As a result, no uranium cores are observed. Through fragmentation studies, we find that the U{sub n}O{sub m} clusters with the m/n ratio between 2 and 2.5 are very stable, hinting that UO{sub 2+x} hyperoxides are energetically stable. Electronically, we find that the O-2p states always distribute in the deep energy range, and the U-5fmore » states always distribute at the two sides of the Fermi level. The U-6d states mainly hybridize with the U-5f states in U-rich clusters, while hybridizing with O-2p states in O-rich clusters. Our work is the first one on the screened hybrid density functional theory level studying the atomic and electronic properties of the actinide oxide clusters.« less

A comparative study of single-temperature and two-temperature accretion flows around black holes

NASA Astrophysics Data System (ADS)

Dihingia, Indu Kalpa; Das, Santabrata; Mandal, Samir

2018-02-01

We study the properties of sub-Keplerian accretion disk around a stationary black hole, considering bremsstrahlung, synchrotron and Comptonization of synchrotron photons as radiative cooling mechanisms active in the disk. We obtain the solutions of two-temperature global accretion flow (TTAF) and compare it with the results obtained from single-temperature (STAF) model. We observe that flow properties, in particular, the radial profile of electron and ion temperatures differ noticeably in the adopted models for flows with identical boundary conditions fixed at the outer edge of the disk. Since the electron temperature is one of the key factors to regulate the radiative processes, we argue that physically motivated description of electron temperature needs to be considered in studying the astrophysical phenomena around black holes.

Does the number of nitrogen atoms have an influence on the conducting properties of diphenylazines? A DFT insight

NASA Astrophysics Data System (ADS)

Moral, Mónica; Granadino-Roldán, José Manuel; Garzón, Andrés; García, Gregorio; Fernández-Gómez, Manuel

2011-01-01

The present study reports on the variation of some structural and electronic properties related to the electron conductivity for the series of diphenylazines represented by the formula Ph sbnd (C 2+nN 4-nH n) sbnd Ph, n = 0 - 4. Properties such as planarity, aromaticity, HOMO → LUMO excitation energy, electron affinity, LUMO level energy, reorganization energy and electron coupling between neighboring molecules in the crystal were analyzed from a theoretical perspective as a function of the number of nitrogen atoms in the molecular structure. As a result, the planarity, aromaticity and electron affinity increase with the number of N atoms in the central ring while the HOMO → LUMO excitation energy and LUMO levels diminish. It is worth noting that up to n = 3, the frontier orbitals appear delocalized throughout the whole system while for n = 4 the localized character of the LUMO might explain the increase in the reorganization energy and thus the higher difficulty to delocalize the excess of negative charge. Electron coupling between neighboring molecules was also estimated on the basis of the energy splitting in dimer method and the reported crystal structures for some of the studied molecules. Accordingly, the highest | t12| value was obtained for Ph 2T N3 (0.06 eV) while Ph 2Tz should be the most advantageous candidate of the series in terms of electron injection.

Electronic properties of Mn-phthalocyanine–C{sub 60} bulk heterojunctions: Combining photoemission and electron energy-loss spectroscopy

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

Roth, Friedrich; Herzig, Melanie; Knupfer, Martin

2015-11-14

The electronic properties of co-evaporated mixtures (blends) of manganese phthalocyanine and the fullerene C{sub 60} (MnPc:C{sub 60}) have been studied as a function of the concentration of the two constituents using two supplementary electron spectroscopic methods, photoemission spectroscopy (PES) and electron energy-loss spectroscopy (EELS) in transmission. Our PES measurements provide a detailed picture of the electronic structure measured with different excitation energies as well as different mixing ratios between MnPc and C{sub 60}. Besides a relative energy shift, the occupied electronic states of the two materials remain essentially unchanged. The observed energy level alignment is different compared to that ofmore » the related CuPc:C{sub 60} bulk heterojunction. Moreover, the results from our EELS investigations show that, despite the rather small interface interaction, the MnPc related electronic excitation spectrum changes significantly by admixing C{sub 60} to MnPc thin films.« less

Blue emitting 1,8-naphthalimides with electron transport properties for organic light emitting diode applications

NASA Astrophysics Data System (ADS)

Ulla, Hidayath; Kiran, M. Raveendra; Garudachari, B.; Ahipa, T. N.; Tarafder, Kartick; Adhikari, Airody Vasudeva; Umesh, G.; Satyanarayan, M. N.

2017-09-01

In this article, the synthesis, characterization and use of two novel naphthalimides as electron-transporting emitter materials for organic light emitting diode (OLED) applications are reported. The molecules were obtained by substituting electron donating chloro-phenoxy group at the C-4 position. A detailed optical, thermal, electrochemical and related properties were systematically studied. Furthermore, theoretical calculations (DFT) were performed to get a better understanding of the electronic structures. The synthesized molecules were used as electron transporters and emitters in OLEDs with three different device configurations. The devices with the molecules showed blue emission with efficiencies of 1.89 cdA-1, 0.98 lmW-1, 0.71% at 100 cdm-2. The phosphorescent devices with naphthalimides as electron transport materials displayed better performance in comparison to the device without any electron transporting material and were analogous with the device using standard electron transporting material, Alq3. The results demonstrate that the naphthalimides could play a significant part in the progress of OLEDs.

An Electron-Transporting Thiazole-Based Polymer Synthesized Through Direct (Hetero)Arylation Polymerization.

PubMed

Chávez, Patricia; Bulut, Ibrahim; Fall, Sadiara; Ibraikulov, Olzhas A; Chochos, Christos L; Bartringer, Jérémy; Heiser, Thomas; Lévêque, Patrick; Leclerc, Nicolas

2018-05-25

In this work, a new n -type polymer based on a thiazole-diketopyrrolopyrrole unit has been synthesized through direct (hetero)arylation polycondensation. The molar mass has been optimized by systematic variation of the the monomer concentration. Optical and electrochemical properties have been studied. They clearly suggested that this polymer possess a high electron affinity together with a very interesting absorption band, making it a good non-fullerene acceptor candidate. As a consequence, its charge transport and photovoltaic properties in a blend with the usual P3HT electron-donating polymer have been investigated.

The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study.

PubMed

Wang, Yue; Zhang, Juan; Huang, Gang; Yao, Xinhua; Shao, Qingyi

2014-12-01

Rapid developments of the silicon electronics industry have close to the physical limits and nanotube materials are the ideal materials to replace silicon for the preparation of next generation electronic devices. Boron-carbon-nitrogen nanotubes (BCNNT) can be formed by joining carbon nanotube (CNT) and boron nitride nanotube (BNNT) segments, and BC2N nanotubes have been widely and deeply studied. Here, we employed first-principles calculations based on density function theory (DFT) to study the structure, stability, and electronic properties of ultra thin (4 Å diameter) BC2N nanotubes. Our results showed that the cross sections of BC2N nanotubes can transform from round to oval when CNT and BNNT segments are parallel to the tube axis. It results when the curvature of BNNT segments become larger than CNT segments. Further, we found the stability of BC2N nanotubes is sensitive to the number of B-N bonds, and the phase segregation of BNNT and CNT segments is energetically favored. We also obtained that all (3,3) BC2N nanotubes are semiconductor, whereas (5,0) BC2N nanotubes are conductor when CNT and BNNT segments are perpendicular to the tube axis; and semiconductor when CNT and BNNT segments are parallel to the tube axis. These electronic properties are abnormal when compared to the relative big ones.

An electro-optical and electron injection study of benzothiazole-based squaraine dyes as efficient dye-sensitized solar cell materials: a first principles study.

PubMed

Al-Fahdan, Najat Saeed; Asiri, Abdullah M; Irfan, Ahmad; Basaif, Salem A; El-Shishtawy, Reda M

2014-12-01

Squaraine dyes have attracted significant attention in many areas of daily life from biomedical imaging to semiconducting materials. Moreover, these dyes are used as photoactive materials in the field of solar cells. In the present study, we investigated the structural, electronic, photophysical, and charge transport properties of six benzothiazole-based squaraine dyes (Cis-SQ1-Cis-SQ3 and Trans-SQ1-Trans-SQ3). The effect of electron donating (-OCH3) and electron withdrawing (-COOH) groups was investigated intensively. Ground state geometry and frequency calculations were performed by applying density functional theory (DFT) at B3LYP/6-31G** level of theory. Absorption spectra were computed in chloroform at the time-dependent DFT/B3LYP/6-31G** level of theory. The driving force of electron injection (ΔG (inject)), relative driving force of electron injection (ΔG r (inject)), electronic coupling constants (|VRP|) and light harvesting efficiency (LHE) of all six compounds were calculated and compared with previously studied sensitizers. The ΔG (inject), ΔG r (inject) and |VRP| of all six compounds revealed that these sensitizers would be efficient dye-sensitized solar cell materials. Cis/Trans-SQ3 exhibited superior LHE as compared to other derivatives. The Cis/Trans geometric effect was studied and discussed with regard to electro-optical and charge transport properties.

Structural evolution and electronic properties of n-type doped hydrogenated amorphous silicon thin films

NASA Astrophysics Data System (ADS)

He, Jian; Li, Wei; Xu, Rui; Qi, Kang-Cheng; Jiang, Ya-Dong

2011-12-01

The relationship between structure and electronic properties of n-type doped hydrogenated amorphous silicon (a-Si:H) thin films was investigated. Samples with different features were prepared by plasma enhanced chemical vapor deposition (PECVD) at various substrate temperatures. Raman spectroscopy and Fourier transform infrared (FTIR) spectroscopy were used to evaluate the structural evolution, meanwhile, electronic-spin resonance (ESR) and optical measurement were applied to explore the electronic properties of P-doped a-Si:H thin films. Results reveal that the changes in materials structure affect directly the electronic properties and the doping efficiency of dopant.

Topography and transport properties of oligo(phenylene ethynylene) molecular wires studied by scanning tunneling microscopy

NASA Technical Reports Server (NTRS)

Dholakia, Geetha R.; Fan, Wendy; Koehne, Jessica; Han, Jie; Meyyappan, M.

2003-01-01

Conjugated phenylene(ethynylene) molecular wires are of interest as potential candidates for molecular electronic devices. Scanning tunneling microscopic study of the topography and current-voltage (I-V) characteristics of self-assembled monolayers of two types of molecular wires are presented here. The study shows that the topography and I-Vs, for small scan voltages, of the two wires are quite similar and that the electronic and structural changes introduced by the substitution of an electronegative N atom in the central phenyl ring of these wires does not significantly alter the self-assembly or the transport properties.

Electrochemical Properties of Boron-Doped Fullerene Derivatives for Lithium-Ion Battery Applications.

PubMed

Sood, Parveen; Kim, Ki Chul; Jang, Seung Soon

2018-03-19

The high electron affinity of fullerene C 60 coupled with the rich chemistry of carbon makes it a promising material for cathode applications in lithium-ion batteries. Since boron has one electron less than carbon, the presence of boron on C 60 cages is expected to generate electron deficiency in C 60 , and thereby to enhance its electron affinity. By using density functional theory (DFT), we studied the redox potentials and electronic properties of C 60 and C 59 B. We have found that doping C 60 with one boron atom results in a substantial increase in redox potential from 2.462 V to 3.709 V, which was attributed to the formation of an open shell system. We also investigated the redox and electronic properties of C 59 B functionalized with various redox-active oxygen containing functional groups (OCFGs). For the combination of functionalization with OCFGs and boron doping, it is found that the enhancement of redox potential is reduced, which is mainly attributed to the open shell structure being changed to a closed-shell one. Nevertheless, the redox potentials are still higher than that of pristine C 60 . From the observation that the lowest unoccupied molecular orbital of closed-shell OCFG- functionalized C 59 B is correlated well with the redox potential, it was confirmed that the spin state is crucial to be considered to understand the relationship between electronic structure and redox properties. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

[Anaerobic reduction of humus/Fe (III) and electron transport mechanism of Fontibacter sp. SgZ-2].

PubMed

Ma, Chen; Yang, Gui-qin; Lu, Qin; Zhou, Shun-gui

2014-09-01

Humus and Fe(III) respiration are important extracellular respiration metabolism. Electron transport pathway is the key issue of extracellular respiration. To understand the electron transport properties and the environmental behavior of a novel Fe(III)- reducing bacterium, Fontibacter sp. SgZ-2, capacities of anaerobic humus/Fe(III) reduction and electron transport mechanisms with four electron acceptors were investigated in this study. The results of anaerobic batch experiments indicated that strain SgZ-2 had the ability to reduce humus analog [ 9,10-anthraquinone-2,6-disulfonic acid (AQDS) and 9,10-anthraquinone-2-sulfonic acid (AQS)], humic acids (HA), soluble Fe(III) (Fe-EDTA and Fe-citrate) and Fe(III) oxides [hydrous ferric oxide (HFO)]. Fermentative sugars (glucose and sucrose) were the most effective electron donors in the humus/Fe(III) reduction by strain SgZ-2. Additionally, differences of electron carrier participating in the process of electron transport with different electron acceptors (i. e. , oxygen, AQS, Fe-EDTA and HFO) were investigated using respiratory inhibitors. The results suggested that similar respiratory chain components were involved in the reducing process of oxygen and Fe-EDTA, including dehydrogenase, quinones and cytochromes b-c. In comparison, only dehydrogenase was found to participate in the reduction of AQS and HFO. In conclusion, different electron transport pathways may be employed by strain SgZ-2 between insoluble and soluble electron acceptors or among soluble electron acceptors. Preliminary models of electron transport pathway with four electron acceptors were proposed for strain SgZ-2, and the study of electron transport mechanism was explored to the genus Fontibacter. All the results from this study are expected to help understand the electron transport properties and the environmental behavior of the genus Fontibacter.

REVIEWS OF TOPICAL PROBLEMS: lonization and quenching of excited atoms with the production of fast electrons

NASA Astrophysics Data System (ADS)

Kolokolov, N. B.; Blagoev, A. B.

1993-03-01

Studies of reactions involving excited atoms, which result in the release of electrons with energies exceeding the mean plasma electron energy, are reviewed. Particular attention is devoted to plasma electron spectroscopy (PES) which combines the advantages of studies of elementary plasma processes with those of traditional electron spectroscopy. Data obtained by investigating the following reactions are reported: chemoionization with the participation of two excited inert-gas atoms, Penning ionization of atoms and molecules by metastable helium atoms, and electron quenching of excited inert-gas atoms and mercury atoms. The effect of processes in which fast electrons are emitted on plasma properties is discussed.

First principles study of structural, vibrational and electronic properties of graphene-like MX 2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers

NASA Astrophysics Data System (ADS)

Ding, Yi; Wang, Yanli; Ni, Jun; Shi, Lin; Shi, Siqi; Tang, Weihua

2011-05-01

Using first principles calculations, we investigate the structural, vibrational and electronic structures of the monolayer graphene-like transition-metal dichalcogenide (MX 2) sheets. We find the lattice parameters and stabilities of the MX 2 sheets are mainly determined by the chalcogen atoms, while the electronic properties depend on the metal atoms. The NbS 2 and TaS 2 sheets have comparable energetic stabilities to the synthesized MoS 2 and WS 2 ones. The molybdenum and tungsten dichalcogenide (MoX 2 and WX 2) sheets have similar lattice parameters, vibrational modes, and electronic structures. These analogies also exist between the niobium and tantalum dichalcogenide (NbX 2 and TaX 2) sheets. However, the NbX 2 and TaX 2 sheets are metals, while the MoX 2 and WX 2 ones are semiconductors with direct-band gaps. When the Nb and Ta atoms are doped into the MoS 2 and WS 2 sheets, a semiconductor-to-metal transition occurs. Comparing to the bulk compounds, these monolayer sheets have similar structural parameters and properties, but their vibrational and electronic properties are varied and have special characteristics. Our results suggest that the graphene-like MX 2 sheets have potential applications in nano-electronics and nano-devices.

Effects of the microstructure and porosity on properties of Ti-6Al-4V ELI alloy fabricated by electron beam melting (EBM)

DOE PAGES

Galarraga, Haize; Lados, Diana A.; Dehoff, Ryan R.; ...

2016-01-01

Electron Beam Melting (EBM) is a metal powder bed-based Additive Manufacturing (AM) technology that makes possible the fabrication of three dimensional near-net-shaped parts directly from computer models. EBM technology has been in continuously updating, obtaining optimized properties of the processed alloys. Ti-6Al-4V titanium alloy is the most widely used and studied alloy for this technology and is the focus of this work. Several research works have been completed to study the mechanisms of microstructure formation as well as its influence on mechanical properties. However, the relationship is not completely understood, and more systematic research work is necessary in order tomore » attain a better understanding of these features. In this work, samples fabricated at different locations, orientations, and distances from the build platform have been characterized, studying the relationship of these variables with the resulting material intrinsic characteristics and properties (surface topography, microstructure, porosity, micro-hardness and static mechanical properties). This study has revealed that porosity is the main factor controlling mechanical properties relative to the other studied variables. Therefore, in future process developments, decreasing of the porosity should be considered as the primary goal in order to improve mechanical properties.« less

Shape-dependent electronic properties of blue phosphorene nano-flakes

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

Bhatia, Pradeep; Swaroop, Ram; Kumar, Ashok, E-mail: ashok@cup.ac.in

In recent year’s considerable attention has been given to the first principles method for modifying and controlling electronic properties of nano-materials. We performed DFT-based calculations on the electronic properties of zigzag-edged nano-flakes of blue phosphorene with three possible shapes namely rectangular, triangular and hexagonal. We observed that HOMO-LUMO gap of zigzag phosphorene nano-flakes with different shapes is ∼2.9 eV with H-passivations and ∼0.7 – 1.2 eV in pristine cases. Electronic properties of blue phosphorene nano-flakes show the strong dependence on their shape. We observed that distributions of molecular orbitals were strongly affected by the different shapes. Zigzag edged considered nanostructuresmore » are non-magnetic and semiconducting in nature. The shape dependent electronic properties may find applications in tunable nano-electronics.« less

A first principles study of the electronic structure, elastic and thermal properties of UB2

NASA Astrophysics Data System (ADS)

Jossou, Ericmoore; Malakkal, Linu; Szpunar, Barbara; Oladimeji, Dotun; Szpunar, Jerzy A.

2017-07-01

Uranium diboride (UB2) has been widely deployed for refractory use and is a proposed material for Accident Tolerant Fuel (ATF) due to its high thermal conductivity. However, the applicability of UB2 towards high temperature usage in a nuclear reactor requires the need to investigate the thermomechanical properties, and recent studies have failed in highlighting applicable properties. In this work, we present an in-depth theoretical outlook of the structural and thermophysical properties of UB2, including but not limited to elastic, electronic and thermal transport properties. These calculations were performed within the framework of Density Functional Theory (DFT) + U approach, using Quantum ESPRESSO (QE) code considering the addition of Coulomb correlations on the uranium atom. The phonon spectra and elastic constant analysis show the dynamic and mechanical stability of UB2 structure respectively. The electronic structure of UB2 was investigated using full potential linear augmented plane waves plus local orbitals method (FP-LAPW+lo) as implemented in WIEN2k code. The absence of a band gap in the total and partial density of states confirms the metallic nature while the valence electron density plot reveals the presence of covalent bond between adjacent B-B atoms. We predicted the lattice thermal conductivity (kL) by solving Boltzmann Transport Equation (BTE) using ShengBTE. The second order harmonic and third-order anharmonic interatomic force constants required as input to ShengBTE was calculated using the Density-functional perturbation theory (DFPT). However, we predicted the electronic thermal conductivity (kel) using Wiedemann-Franz law as implemented in Boltztrap code. We also show that the sound velocity along 'a' and 'c' axes exhibit high anisotropy, which accounts for the anisotropic thermal conductivity of UB2.

Final Scientific/Technical Report (DE-FG02-05ER46201)

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

Car, Roberto

The research supported by this grant focused on the quantum mechanical theory of the electrons in materials and molecules. Progress was made in dealing with electronic correlation effects in the ground state energy of molecular systems, and with topological concepts to classify the electronic state of molecules and materials, including excitation and transport properties. The physical and chemical properties of molecules and materials derive from their electronic structure, but the latter cannot be calculated exactly even with the most powerful computers because the computational cost of solving the exact equations of quantum mechanics increases exponentially with the number of electrons.more » The exponential cost originates from the correlations among the electrons that repel each other via Coulombic forces. In this project we have developed a new functional approximation for the ground state electronic energy that includes explicitly, and in a controllable way, the effects of the interelectronic correlations. In addition we have further developed topological concepts for classifying the electronic states of periodic ring molecules and solids. Topological concepts are very powerful because they allow us to predict subtle properties of materials and molecules using very general geometrical properties of the electron wavefunctions that do not depend on the quantitative details of the electronic interactions, which are very difficult to calculate with high accuracy. The development of a new class of controlled functional approximations for the ground state energy of molecules and materials was the main goal of the project. It has been fulfilled with the formulation of the occupation-probabilities natural orbital functional theory (OP-NOFT). This approach introduces new theoretical concepts but practical application has proved to be harder than anticipated. So far it has been utilized only at its lowest level of approximation in the context of relatively small molecules (with up to 16 atoms). The study of topological properties of the electron wavefunctions in materials was not proposed in the original proposal but was prompted during the funding period by our interaction with leading experimental groups in materials chemistry and physics at Princeton University.« less

Correlation between valence electronic structure and magnetic properties in RCo5 (R = rare earth) intermetallic compound

NASA Astrophysics Data System (ADS)

Zhi-Qin, Xue; Yong-Quan, Guo

2016-06-01

The magnetisms of RCo5 (R = rare earth) intermetallics are systematically studied with the empirical electron theory of solids and molecules (EET). The theoretical moments and Curie temperatures agree well with experimental ones. The calculated results show strong correlations between the valence electronic structure and the magnetic properties in RCo5 intermetallic compounds. The moments of RCo5 intermetallics originate mainly from the 3d electrons of Co atoms and 4f electrons of rare earth, and the s electrons also affect the magnetic moments by the hybridization of d and s electrons. It is found that moment of Co atom at 2c site is higher than that at 3g site due to the fact that the bonding effect between R and Co is associated with an electron transformation from 3d electrons into covalence electrons. In the heavy rare-earth-based RCo5 intermetallics, the contribution to magnetic moment originates from the 3d and 4f electrons. The covalence electrons and lattice electrons also affect the Curie temperature, which is proportional to the average moment along the various bonds. Project supported by the National Natural Science Foundation of China (Grant No. 11274110).

Probing electronic and vibrational properties at the electrochemical interface using SFG spectroscopy: Methanol electro-oxidation on Pt(1 1 0)

NASA Astrophysics Data System (ADS)

Vidal, F.; Busson, B.; Tadjeddine, A.

2005-02-01

We report the study of methanol electro-oxidation on Pt(1 1 0) using infrared-visible sum-frequency generation (SFG) vibrational spectroscopy. The use of this technique enables to probe the vibrational and electronic properties of the interface simultaneously in situ. We have investigated the vibrational properties of the interface in the CO ads internal stretch spectral region (1700-2150 cm -1) over a wide range of potentials. The analysis of the evolution of the C-O stretch line shape, which is related to the interference between the vibrational and electronic parts of the non-linear response, with the potential allows us to show that the onset of bulk methanol oxidation corresponds to the transition from a negatively to a positively charged surface.

Theoretical investigation of the structural, electronic, dynamical and thermal properties of YSn3 and YPb3

NASA Astrophysics Data System (ADS)

Kılıçarslan, Aynur; Salmankurt, Bahadır; Duman, Sıtkı

2017-02-01

We have performed an ab initio study of the structural, electronic, dynamical and thermal properties of the cubic AuCu3-type YSn3 and YPb3 by using the density functional theory, plane-wave pseudopotential method and a linear response scheme, within the generalized gradient approximation. An analysis of the electronic density of states at the Fermi level is found to be governed by the p states of Sn and Pb atoms with some contributions from the d states of Y atoms. The obtained phonon figures indicate that these material are dynamically stable in the cubic structure. Due to the metallic behavior of the compounds, the calculated zone-center phonon modes are triply degenerate. Also the thermal properties have been examined.

Ab - initio study of rare earth magnesium alloy: TbMg

NASA Astrophysics Data System (ADS)

Kumari, Meena; Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2018-05-01

The structural, electronic and magnetic properties of TbMg were analyzed by using full-potential linearized augmented plane wave method. This intermetallic is stable in structure CsCl (B2 phase) with space group Pm-3m. In electronic properties, we show the electronic band structure and density of states plots. These plots show that this alloy have metallic character because there is no band gap between the valance band and conduction band at Fermi level. The structural properties, i.e. equilibrium lattice constant, bulk modulus and its pressure derivative, energy and volume show good agreement with available data. In this paper, we also present the total magnetic moment along with the magnetic moment on the atomic and interstitial sites of TbMg intermetallic in B2 phase.

A solution-processed binary cathode interfacial layer facilitates electron extraction for inverted polymer solar cells.

PubMed

Zhang, Xinyuan; Li, Zhiqi; Liu, Chunyu; Guo, Jiaxin; Shen, Liang; Guo, Wenbin

2018-03-15

The charge transfer and separation are significantly affected by the electron properties of the interface between the electron-donor layer and the carrier-transporting layer in polymer solar cells (PSCs). In this study, we investigate the electron extraction mechanism of PSCs with a low temperature solution-processed ZnO/PEI as electron transport layer. The incorporation of PEI layer can decrease the work function of ZnO and reduce interfacial barrier, which facilitates electron extraction and suppresses bimolecular recombination, leading to a significant performance enhancement. Furthermore, PEI layer can induce phase separation and passivite inorganic surface trap states as well as shift the interfacial energy offset between metal oxide and organic materials. This work offers a simple and effective way to improve the charge transporting property of organic photovoltaic devices. Copyright © 2017 Elsevier Inc. All rights reserved.

Ultrafast dynamics of electrons in ammonia.

PubMed

Vöhringer, Peter

2015-04-01

Solvated electrons were first discovered in solutions of metals in liquid ammonia. The physical and chemical properties of these species have been studied extensively for many decades using an arsenal of electrochemical, spectroscopic, and theoretical techniques. Yet, in contrast to their hydrated counterpart, the ultrafast dynamics of ammoniated electrons remained completely unexplored until quite recently. Femtosecond pump-probe spectroscopy on metal-ammonia solutions and femtosecond multiphoton ionization spectroscopy on the neat ammonia solvent have provided new insights into the optical properties and the reactivities of this fascinating species. This article reviews the nature of the optical transition, which gives the metal-ammonia solutions their characteristic blue appearance, in terms of ultrafast relaxation processes involving bound and continuum excited states. The recombination processes following the injection of an electron via photoionization of the solvent are discussed in the context of the electronic structure of the liquid and the anionic defect associated with the solvated electron.

Towards the Rational Design of MRI Contrast Agents: Electron Spin Relaxation Is Largely Unaffected by the Coordination Geometry of Gadolinium(III)–DOTA-Type Complexes

PubMed Central

Bean, Jonathan F.; Clarkson, Robert B.; Helm, Lothar; Moriggi, Loïck; Sherry, A. Dean

2009-01-01

Electron-spin relaxation is one of the determining factors in the efficacy of MRI contrast agents. Of all the parameters involved in determining relaxivity it remains the least well understood, particularly as it relates to the structure of the complex. One of the reasons for the poor understanding of electron-spin relaxation is that it is closely related to the ligand-field parameters of the Gd3+ ion that forms the basis of MRI contrast agents and these complexes generally exhibit a structural isomerism that inherently complicates the study of electron spin relaxation. We have recently shown that two DOTA-type ligands could be synthesised that, when coordinated to Gd3+, would adopt well defined coordination geometries and are not subject to the problems of intramolecular motion of other complexes. The EPR properties of these two chelates were studied and the results examined with theory to probe their electron-spin relaxation properties. PMID:18283704

Extracting the Density of States of Copper Phthalocyanine at the SiO2 Interface with Electronic Sum Frequency Generation.

PubMed

Pandey, Ravindra; Moon, Aaron P; Bender, Jon A; Roberts, Sean T

2016-03-17

Organic semiconductors (OSCs) constitute an attractive platform for optoelectronics design due to the ease of their processability and chemically tunable properties. Incorporating OSCs into electrical circuits requires forming junctions between them and other materials, yet the change in dielectric properties about these junctions can strongly perturb the electronic structure of the OSC. Here we adapt an interface-selective optical technique, electronic sum frequency generation (ESFG), to the study of a model OSC thin-film system, copper phthalocyanine (CuPc) deposited on SiO2. We find that by modeling the thickness dependence of our measured spectra, we can identify changes in CuPc's electronic density of states at both its buried interface with SiO2 and air-exposed surface. Our work demonstrates that ESFG can be used to noninvasively probe the interfacial electronic structure of optically thick OSC films, indicating that it can be used for the study of OSC-based optoelectronics in situ.

Microstructure, tribological and strength properties of the surface layer in metal-ceramic composite nano-structured by electron irradiation

NASA Astrophysics Data System (ADS)

Ovcharenko, V. E.; Ivanov, K. V.; Mokhovikov, A. A.

2017-12-01

Exemplified by metal-ceramic composite TiC-(Ni-Cr) with the ratio of components 50:50, the paper presents findings of the study on patterns of nanoscale structural-phase state formation in the surface layer of the composite under pulsed electron irradiation in inert gas plasmas with different ionization energies and atomic weights and their influence on tribological and strength properties of the surface layer.

Mechanism of Hydrogen Production in [Fe-Fe]-Hydrogenase: A Density Functional Theory Study (Preprint)

DTIC Science & Technology

2007-03-01

of NiFe hydrogenases. Dalton Transactions 2003,4030-4038. (9) Armstrong, F. A., Hydrogenases: active site puzzles and progress. Current Opinion in...DFT Investigation of Structural, Electronic, and Catalytic Properties of Diiron Complexes Related to the [2Fe]H Subcluster of Fe-Only Hydrogenases...Hydrogenases: Effects of Redox State and Ligand Characteristics on Structural, Electronic, and Reactivity Properties of Complexes Related to the [2Fe]H

Nanocellulose as Material Building Block for Energy and Flexible Electronics

NASA Astrophysics Data System (ADS)

Hu, Liangbing

2014-03-01

In this talk, I will discuss the fabrications, properties and device applications of functional nanostructured paper based on nanocellulose. Nanostructures with tunable optical, electrical, ionic and mechanical properties will be discussed. Lab-scale demonstration devices, including low-cost Na-ion batteries, microbial fuel cells, solar cells, transparent transistors, actuators and touch screens will be briefly mentioned. These studies show that nanocellulose is a promising green material for electronics and energy devices.

Electronic, magnetic and optical properties of B, C, N and F doped MgO monolayer

NASA Astrophysics Data System (ADS)

Moghadam, A. Dashti; Maskane, P.; Esfandiari, S.

2018-06-01

MgO as one of the alkaline earth oxides has various applications in industry. In this work, we aim to investigate the electronic, optical and magnetic properties of MgO monolayers. Furthermore, monolayer structures with substituted B, N, C and F atoms instead of O atom are studied. These results indicate that MgO layer has possessed potential application in optoelectronic and spintronic nano-devices.

First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: novel hydrogen storage material.

PubMed

Reshak, Ali H; Shalaginov, Mikhail Y; Saeed, Yasir; Kityk, I V; Auluck, S

2011-03-31

We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH(3) according to H position. While electronic and optical properties were measured only for stable perovskite-type KMgH(3), our calculated structural parameters are found in good agreement with experiment and other theoretical results. We also study the electronic charge density space distribution contours in the (200), (101), and (100) crystallographic planes, which gives better insight picture of chemical bonding between K-H, K-Mg-H, and Mg-H. Moreover, we have calculated the electronic band structure dispersion, total, and partial density of electron states to study the band gap origin and the contribution of s-band of H, s and p-band of Mg in the valence band, and d-band of K in the conduction band. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, and loss functions of stable KMgH(3) were calculated for photon energies up to 40 eV.

Computational study on the effects of substituent and heteroatom on physical properties and solar cell performance in donor-acceptor conjugated polymers based on benzodithiophene.

PubMed

Zhang, Lvyong; Shen, Wei; He, Rongxing; Liu, Xiaorui; Fu, Zhiyong; Li, Ming

2014-11-01

Computationally driven material design has attracted increasing interest to accelerate the search for optimal conjugated donor materials in bulk heterojunction organic solar cells. A series of novel copolymers containing benzo[1,2-b:4,5-b']dithiophene (BDT) and thieno[3,4-c]pyrrole-4,6-dione (TPD) derivatives were simulated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). We performed a systematic study on the influences on molecular geometry parameters, electronic properties, optical properties, photovoltaic performances, and intermolecular stacking as well as hole mobility when different chalcogenophenes in TPD derivatives were used and functional groups with different electron-withdrawing abilities such as alkyl, fluorine, sufonyl, and cyano were introduced to the nitrogen positions in electron-deficient units. The substitution position of electron-withdrawing groups may cause little steric hindrance to the neighboring donor units, especially fluorine and cyano group. It was found that the incorporation of these new electron-deficient substituents and sulfur-selenium exchange can be applicable to further modify and optimize existing molecular structures. Our findings will provide valuable guidance and chemical methodologies for a judicious material design of conjugated polymers for solar cell applications with desirable photovoltaic characteristics.

A comparative density functional theory study of electronic structure and optical properties of γ-aminobutyric acid and its cocrystals with oxalic and benzoic acid

NASA Astrophysics Data System (ADS)

da Silva Filho, J. G.; Freire, V. N.; Caetano, E. W. S.; Ladeira, L. O.; Fulco, U. L.; Albuquerque, E. L.

2013-11-01

In this letter, we study the electronic structure and optical properties of the active medicinal component γ-aminobutyric acid (GABA) and its cocrystals with oxalic (OXA) and benzoic (BZA) acid by means of the density functional theory formalism. It is shown that the cocrystallization strongly weakens the zwitterionic character of the GABA molecule leading to striking differences among the electronic band structures and optical absorption spectra of the GABA crystal and GABA:OXA, GABA:BZA cocrystals, originating from distinct sets of hydrogen bonds. Calculated band widths and Δ-sol band gap estimates indicate that both GABA and GABA:OXA, GABA:BZA cocrystals are indirect gap insulators.

Comparison Study on Additive Manufacturing (AM) and Powder Metallurgy (PM) AlSi10Mg Alloys

NASA Astrophysics Data System (ADS)

Chen, B.; Moon, S. K.; Yao, X.; Bi, G.; Shen, J.; Umeda, J.; Kondoh, K.

2018-02-01

The microstructural and mechanical properties of AlSi10Mg alloys fabricated by additive manufacturing (AM) and powder metallurgy (PM) routes were investigated and compared. The microstructures were examined by scanning electron microscopy assisted with electron-dispersive spectroscopy. The crystalline features were studied by x-ray diffraction and electron backscatter diffraction. Room-temperature tensile tests and Vickers hardness measurements were performed to characterize the mechanical properties. It was found that the AM alloy had coarser Al grains but much finer Si precipitates compared with the PM alloy. Consequently, the AM alloy showed more than 100% increment in strength and hardness compared with the PM alloy due to the presence of ultrafine forms of Si, while exhibiting moderate ductility.

The effect of electron beam irradiation on the mechanical properties of pineapple leaf fibre (PALF) reinforced high impact polystyrene (HIPS) composites

NASA Astrophysics Data System (ADS)

Siregar, J. P.; Sapuan, S. M.; Rahman, M. Z. A.; Zaman, H. M. D. K.

2010-05-01

The effects of electron beam irradiation on the mechanical properties of pineapple leaf fibre reinforced high impact polystyrene (HIPS) composites were studied. Two types of crosslinking agent that has been used in this study were trimethylolpropane triacrylate (TMPTA) and tripropylene gylcol diacrylate (TPGDA). A 50 wt.% of PALF was blended with HIPS and crosslinking agent using Brabender melt mixer at 165 °C. The composites were then irradiated using a 3 MeV electron beam accelerator with dosage of 0-100 kGy. The tensile strength, tensile modulus, flexural strength, flexural modulus, notched and unnotched impat and hardness of composites were measured and the effects of crosslinking agent were also compared.

Ab initio study on half-metallic, electronic and thermodynamic attributes of LaFeO3

NASA Astrophysics Data System (ADS)

Tariq, Saad; Saad, Saher; Jamil, M. Imran; Sohail Gilani, S. M.; Mahmood Ramay, Shahid; Mahmood, Asif

2018-03-01

By using the density functional theory (DFT) the systematic study of the structural, electronic and thermodynamic properties of lanthanum ferrite (LaFeO3) has been conducted. The elastic stability criterion and structural tolerance factor reveal that LaFeO3 exists in the cubic phase and is found to be stable under the ambient conditions. In electronic properties, the optical spectrum of the compound has been found to fall in the range of 488 to 688nm which has been calculated from the electronic band gap values by using the PBE-GGA and mBJ-GGA techniques. The light between 488 to 688nm would cause the valence electrons to jump in the conduction band showing the photoconductivity. The pronounced half-metallic character has been discussed by using the projected electronic density of states. The ferromagnetic response has been observed which may be attributed to the Fe-O bonding situation. The compound exhibits ductile, indirect band gap and half-metallic traits in the bulk phase. We expect the compound to be felicitous for the novel spintronic applications.

The Influence of the Surface Neutralization of Active Impurities on the Field-Electron Emission Properties of p-Type Silicon Crystals

NASA Astrophysics Data System (ADS)

Yafarov, R. K.

2017-12-01

Correlation dependences between variations of the structural-phase composition, morphology characteristics, and field-electron-emission (FEE) properties of surface-structured p-type silicon singlecrystalline (100)-oriented wafers have been studied during their stepwise high-dose carbon-ion-beam irradiation. It is established that the stepwise implantation of carbon decreases the FEE threshold and favors an increase in the maximum FEE-current density by more than two orders of magnitude. Physicochemical mechanisms involved in this modification of the properties of near-surface layers of silicon under carbon-ion implantation are considered.

Crystal growth of device quality GaAs in space

NASA Technical Reports Server (NTRS)

Gatos, H. C.; Lagowski, J.

1984-01-01

The crystal growth, device processing and device related properties and phenomena of GaAs are investigated. Our GaAs research evolves about these key thrust areas. The overall program combines: (1) studies of crystal growth on novel approaches to engineering of semiconductor materials (i.e., GaAs and related compounds); (2) investigation and correlation of materials properties and electronic characteristics on a macro- and microscale; (3) investigation of electronic properties and phenomena controlling device applications and device performance. The ground based program is developed which would insure successful experimentation with and eventually processing of GaAs in a near zero gravity environment.

Effect of contact barrier on electron transport in graphene.

PubMed

Zhou, Yang-Bo; Han, Bing-Hong; Liao, Zhi-Min; Zhao, Qing; Xu, Jun; Yu, Da-Peng

2010-01-14

The influence of the barrier between metal electrodes and graphene on the electrical properties was studied on a two-electrode device. A classical barrier model was used to analyze the current-voltage characteristics. Primary parameters including barrier height and effective resistance were achieved. The electron transport properties under magnetic field were further investigated. An abnormal peak-valley-peak shape of voltage-magnetoresistance curve was observed. The underlying mechanisms were discussed under the consideration of the important influence of the contact barrier. Our results indicate electrical properties of graphene based devices are sensitive to the contact interface.

The NBS: Processing/Microstructure/Property Relationships in 2024 Aluminum Alloy Plates

NASA Technical Reports Server (NTRS)

Ives, L. K.; Swartzendruber, W. J.; Boettinger, W. J.; Rosen, M.; Ridder, S. D.

1983-01-01

As received plates of 2024 aluminum alloy were examined. Topics covered include: solidification segregation studies; microsegregation and macrosegregation in laboratory and commercially cast ingots; C-curves and nondestructive evaluation; time-temperature precipitation diagrams and the relationships between mechanical properties and NDE measurements; transmission electron microscopy studies; the relationship between microstructure and properties; ultrasonic characterization; eddy-current conductivity characterization; the study of aging process by means of dynamic eddy current measurements; and Heat flow-property predictions, property degradations due to improve quench from the solution heat treatment temperature.

Effects of moiré lattice structure on electronic properties of graphene

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

Huang, Lunan; Wu, Yun; Hershberger, M. T.

Here, we study structural and electronic properties of graphene grown on silicone carbide (SiC) substrate using a scanning tunneling microscope, spot-profile-analysis low-energy electron diffraction, and angle-resolved photoemission spectroscopy. We find several new replicas of Dirac cones in the Brillouin zone. Their locations can be understood in terms of a combination of basis vectors linked to SiC 6 × 6 and graphene 6√3×6√3 reconstruction. Therefore, these new features originate from the moiré caused by the lattice mismatch between SiC and graphene. More specifically, Dirac cone replicas are caused by underlying weak modulation of the ionic potential by the substrate that ismore » then experienced by the electrons in the graphene. We also demonstrate that this effect is equally strong in single- and trilayer graphene; therefore, the additional Dirac cones are intrinsic features rather than the result of photoelectron diffraction. These new features in the electronic structure are very important for the interpretation of recent transport measurements and can assist in tuning the properties of graphene for practical applications.« less

Magnetic and electronic properties of single-walled Mo2C nanotube: a first-principles study

NASA Astrophysics Data System (ADS)

Jalil, Abdul; Sun, Zhongti; Wang, Dayong; Wu, Xiaojun

2018-04-01

The structural, electronic, and magnetic properties of single-walled Mo2C nanotubes are investigated by using first-principles calculations. We establish that single-walled Mo2C nanotubes can be rolled up from a graphene-like Mo2C monolayer with H- or T-type phase, i.e. H-Mo2C and T-Mo2C nanotubes. The armchair-type T-Mo2C nanotubes are more energetically stable than H-Mo2C nanotubes with the same diameter, while zigzag-type H-Mo2C nanotubes are more energetically stable than T-Mo2C nanotubes. In particular, (8, 0) H-Mo2C nanotube are more stable than Mo2C monolayer due to structural deformation. All Mo2C nanotubes are magnetic metals, independent of their chirality, and the magnetic moments of Mo atoms in the outer layer are larger than the inner. The ionic and metallic bonds in Mo2C nanotubes and delocalized electrons around Mo atoms lead to the versatile electronic and magnetic properties in them, endowing them potential applications in catalysts and electronics.

Magnetic and electronic properties of single-walled Mo2C nanotube: a first-principles study.

PubMed

Jalil, Abdul; Sun, Zhongti; Wang, Dayong; Wu, Xiaojun

2018-04-18

The structural, electronic, and magnetic properties of single-walled Mo 2 C nanotubes are investigated by using first-principles calculations. We establish that single-walled Mo 2 C nanotubes can be rolled up from a graphene-like Mo 2 C monolayer with H- or T-type phase, i.e. H-Mo 2 C and T-Mo 2 C nanotubes. The armchair-type T-Mo 2 C nanotubes are more energetically stable than H-Mo 2 C nanotubes with the same diameter, while zigzag-type H-Mo 2 C nanotubes are more energetically stable than T-Mo 2 C nanotubes. In particular, (8, 0) H-Mo 2 C nanotube are more stable than Mo 2 C monolayer due to structural deformation. All Mo 2 C nanotubes are magnetic metals, independent of their chirality, and the magnetic moments of Mo atoms in the outer layer are larger than the inner. The ionic and metallic bonds in Mo 2 C nanotubes and delocalized electrons around Mo atoms lead to the versatile electronic and magnetic properties in them, endowing them potential applications in catalysts and electronics.

Effects of moiré lattice structure on electronic properties of graphene

NASA Astrophysics Data System (ADS)

Huang, Lunan; Wu, Yun; Hershberger, M. T.; Mou, Daixiang; Schrunk, Benjamin; Tringides, Michael C.; Hupalo, Myron; Kaminski, Adam

2017-07-01

We study structural and electronic properties of graphene grown on silicone carbide (SiC) substrate using a scanning tunneling microscope, spot-profile-analysis low-energy electron diffraction, and angle-resolved photoemission spectroscopy. We find several new replicas of Dirac cones in the Brillouin zone. Their locations can be understood in terms of a combination of basis vectors linked to SiC 6 × 6 and graphene 6 √{3 }×6 √{3 } reconstruction. Therefore, these new features originate from the moiré caused by the lattice mismatch between SiC and graphene. More specifically, Dirac cone replicas are caused by underlying weak modulation of the ionic potential by the substrate that is then experienced by the electrons in the graphene. We also demonstrate that this effect is equally strong in single- and trilayer graphene; therefore, the additional Dirac cones are intrinsic features rather than the result of photoelectron diffraction. These new features in the electronic structure are very important for the interpretation of recent transport measurements and can assist in tuning the properties of graphene for practical applications.

Effects of moiré lattice structure on electronic properties of graphene

DOE PAGES

Huang, Lunan; Wu, Yun; Hershberger, M. T.; ...

2017-07-10

Here, we study structural and electronic properties of graphene grown on silicone carbide (SiC) substrate using a scanning tunneling microscope, spot-profile-analysis low-energy electron diffraction, and angle-resolved photoemission spectroscopy. We find several new replicas of Dirac cones in the Brillouin zone. Their locations can be understood in terms of a combination of basis vectors linked to SiC 6 × 6 and graphene 6√3×6√3 reconstruction. Therefore, these new features originate from the moiré caused by the lattice mismatch between SiC and graphene. More specifically, Dirac cone replicas are caused by underlying weak modulation of the ionic potential by the substrate that ismore » then experienced by the electrons in the graphene. We also demonstrate that this effect is equally strong in single- and trilayer graphene; therefore, the additional Dirac cones are intrinsic features rather than the result of photoelectron diffraction. These new features in the electronic structure are very important for the interpretation of recent transport measurements and can assist in tuning the properties of graphene for practical applications.« less

Effect of ammonia and methane adsorption on the electronic structure of undoped and Fe-doped 2D silica: a first-principles calculation

NASA Astrophysics Data System (ADS)

Chibisov, A. N.; Chibisova, M. A.

2018-05-01

Two-dimensional silicon oxide (2D SiO2) is a unique surface phase with interesting optical, structural and electronic properties. In this study, important novel results on the effect of Fe on the structural and electronic properties of 2D SiO2 during adsorption of CH4 and NH3 molecules are presented. Density functional theory calculations are used to investigate the interaction of CH4 and NH3 molecules with silica. The electronic structure and molecules adsorption energy are studied in detail for undoped and Fe-doped surfaces. The results show that adsorption of CH4 and NH3 molecules on the surface decreases the spin polarization of Fe/SiO2. The results are relevant to understanding the adsorption physics of 2D SiO2 for practical usage in modern nanoelectronic sensors for nanotechnology and optoelectronics.

Rhombohedral Multilayer Graphene: A Magneto-Raman Scattering Study.

PubMed

Henni, Younes; Ojeda Collado, Hector Pablo; Nogajewski, Karol; Molas, Maciej R; Usaj, Gonzalo; Balseiro, Carlos A; Orlita, Milan; Potemski, Marek; Faugeras, Clement

2016-06-08

Graphene layers are known to stack in two stable configurations, namely, ABA or ABC stacking, with drastically distinct electronic properties. Unlike the ABA stacking, little has been done to experimentally investigate the electronic properties of ABC graphene multilayers. Here, we report on the first magneto optical study of a large ABC domain in a graphene multilayer flake, with ABC sequences exceeding 17 graphene sheets. ABC-stacked multilayers can be fingerprinted with a characteristic electronic Raman scattering response, which persists even at room temperatures. Tracing the magnetic field evolution of the inter Landau level excitations from this domain gives strong evidence for the existence of a dispersionless electronic band near the Fermi level, characteristic of such stacking. Our findings present a simple yet powerful approach to probe ABC stacking in graphene multilayer flakes, where this highly degenerated band appears as an appealing candidate to host strongly correlated states.

DFT study of Al doped armchair SWCNTs

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

Dhiman, Shobhna, E-mail: s-dhiman@hotmail.com; Rani, Anita; Kumar, Ranjan

2016-05-23

Electronic properties of endohedrally doped armchair single-walled carbon nanotubes (SWCNTs) with a chain of six Al atoms have been studied using ab-initio density functional theory. We investigate the binding energy/atom, ionization potential, electron Affinity and Homo-Lumo gap of doped armchair SWNTs from (4,4) to (6,6) with two ends open. BE/dopant atom and ionization potential is maximum for (6, 6) doped armchair carbon nanotube; suggest that it is more stable than (4, 4) and (5, 5) doped tubes. HOMO - LUMO gap of Al doped arm chair carbon nanotubes decreases linearly with the increase in diameter of the tube. This showsmore » that confinement induce a strong effect on electronic properties of doped tubes. These combined systems can be used for future nano electronics. The ab–initio calculations were performed with SIESTA code using generalized gradient approximation (GGA).« less

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

Tokár, K.; Derian, R.; Mitas, L.

Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo providesmore » an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.« less

Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type

NASA Astrophysics Data System (ADS)

Gu, Zhi-Gang; Heinke, Lars; Wöll, Christof; Neumann, Tobias; Wenzel, Wolfgang; Li, Qiang; Fink, Karin; Gordan, Ovidiu D.; Zahn, Dietrich R. T.

2015-11-01

The electronic properties of metal-organic frameworks (MOFs) are increasingly attracting the attention due to potential applications in sensor techniques and (micro-) electronic engineering, for instance, as low-k-dielectric in semiconductor technology. Here, the band gap and the band structure of MOFs of type HKUST-1 are studied in detail by means of spectroscopic ellipsometry applied to thin surface-mounted MOF films and by means of quantum chemical calculations. The analysis of the density of states, the band structure, and the excitation spectrum reveal the importance of the empty Cu-3d orbitals for the electronic properties of HKUST-1. This study shows that, in contrast to common belief, even in the case of this fairly "simple" MOF, the excitation spectra cannot be explained by a superposition of "intra-unit" excitations within the individual building blocks. Instead, "inter-unit" excitations also have to be considered.

Mechanical and magneto-opto-electronic investigation of transition metal based fluoro-perovskites: An ab-initio DFT study

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-09-01

Detailed ab-initio calculations are performed to investigate structural, elastic, mechanical, magneto-electronic and optical properties of the KXF3 (X = V, Fe, Co, Ni) fluoro-perovskites using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory (DFT). The calculated structural parameters by DFT and analytical methods are found consistent with the experimental results. From the elastic and mechanical properties, it can be inferred that these compounds are elastically stable and anisotropic while KCoF3 is harder than rest of the compounds. Furthermore, thermal behavior of these compounds is analyzed by calculating Debye temperature (θD). The calculated spin dependent magneto-electronic properties in these compounds reveal that exchange splitting is dominated by N-3d orbital. The stable magnetic phase optimizations verify the experimental observations at low temperature. Type of chemical bonding is analyzed with the help of variations in electron density difference distribution that is induced due to changes of the second cation. The linear optical properties are also discussed in terms of optical spectra. The present methodology represents an influential approach to calculate the whole set of mechanical and magneto-opto-electronic parameters, which would support to understand various physical phenomena and empower device engineers for implementing these materials in spintronic applications.

New understanding of photocatalytic properties of zigzag and armchair g-C3N4 nanotubes from electronic structures and carrier effective mass

NASA Astrophysics Data System (ADS)

Liu, Jianjun; Cheng, Bei

2018-02-01

Low-dimensional g-C3N4 nanostructures own distinct electronic structure and remarkable photocatalytic properties, hence their wide application in the photocatalysis field. However, the correlations of structures and photoinduced carrier migrations with the photocatalytic properties of g-C3N4 nanostructures remain unclear. In this study, the geometrical and electronic structures and the photocatalytic properties of zigzag (n, 0) and armchair (n, n) g-C3N4 nanotubes (n = 6, 9, 12) were systematically investigated using hybrid DFT. Results indicated that the differences in geometrical structures of g-C3N4 nanotubes changed the band gaps and effective mass of carriers. Accordingly, the photocatalytic properties of g-C3N4 nanotubes also changed. Notably, the change trends of band gaps and the effective mass of the electrons and holes were the opposite for zigzag (n, 0) and armchair (n, n) g-C3N4 nanotubes. The absolute band edge potential of (n, 0) and (n, n) g-C3N4 nanotubes can split water for hydrogen production. These theoretical results revealed the correlations of structures and carrier effective mass with the photocatalytic properties of g-C3N4 nanotubes, and provided significant guidance for designing low-dimensional g-C3N4 nanostructures.

Numerical analysis of the Anderson localization

NASA Astrophysics Data System (ADS)

Markoš, P.

2006-10-01

The aim of this paper is to demonstrate, by simple numerical simulations, the main transport properties of disordered electron systems. These systems undergo the metal insulator transition when either Fermi energy crosses the mobility edge or the strength of the disorder increases over critical value. We study how disorder affects the energy spectrum and spatial distribution of electronic eigenstates in the diffusive and insulating regime, as well as in the critical region of the metal-insulator transition. Then, we introduce the transfer matrix and conductance, and we discuss how the quantum character of the electron propagation influences the transport properties of disordered samples. In the weakly disordered systems, the weak localization and anti-localization as well as the universal conductance fluctuation are numerically simulated and discussed. The localization in the one dimensional system is described and interpreted as a purely quantum effect. Statistical properties of the conductance in the critical and localized regimes are demonstrated. Special attention is given to the numerical study of the transport properties of the critical regime and to the numerical verification of the single parameter scaling theory of localization. Numerical data for the critical exponent in the orthogonal models in dimension 2 < d, ≤ 5 are compared with theoretical predictions. We argue that the discrepancy between the theory and numerical data is due to the absence of the self-averaging of transmission quantities. This complicates the analytical analysis of the disordered systems. Finally, theoretical methods of description of weakly disordered systems are explained and their possible generalization to the localized regime is discussed. Since we concentrate on the one-electron propagation at zero temperature, no effects of electron-electron interaction and incoherent scattering are discussed in the paper.

Properties of the electron cloud in a high-energy positron and electron storage ring

DOE PAGES

Harkay, K. C.; Rosenberg, R. A.

2003-03-20

Low-energy, background electrons are ubiquitous in high-energy particle accelerators. Under certain conditions, interactions between this electron cloud and the high-energy beam can give rise to numerous effects that can seriously degrade the accelerator performance. These effects range from vacuum degradation to collective beam instabilities and emittance blowup. Although electron-cloud effects were first observed two decades ago in a few proton storage rings, they have in recent years been widely observed and intensely studied in positron and proton rings. Electron-cloud diagnostics developed at the Advanced Photon Source enabled for the first time detailed, direct characterization of the electron-cloud properties in amore » positron and electron storage ring. From in situ measurements of the electron flux and energy distribution at the vacuum chamber wall, electron-cloud production mechanisms and details of the beam-cloud interaction can be inferred. A significant longitudinal variation of the electron cloud is also observed, due primarily to geometrical details of the vacuum chamber. Furthermore, such experimental data can be used to provide realistic limits on key input parameters in modeling efforts, leading ultimately to greater confidence in predicting electron-cloud effects in future accelerators.« less

Metallurgical Mechanisms Controlling Mechanical Properties of Aluminum Alloy 2219 Produced By Electron Beam Freeform Fabrication

NASA Technical Reports Server (NTRS)

Domack, Marcia S.; Taminger, Karen M. B.; Begley, Matthew

2006-01-01

The electron beam freeform fabrication (EBF3) layer-additive manufacturing process has been developed to directly fabricate complex geometry components. EBF3 introduces metal wire into a molten pool created on the surface of a substrate by a focused electron beam. Part geometry is achieved by translating the substrate with respect to the beam to build the part one layer at a time. Tensile properties have been demonstrated for electron beam deposited aluminum and titanium alloys that are comparable to wrought products, although the microstructures of the deposits exhibit features more typical of cast material. Understanding the metallurgical mechanisms controlling mechanical properties is essential to maximizing application of the EBF3 process. In the current study, mechanical properties and resulting microstructures were examined for aluminum alloy 2219 fabricated over a range of EBF3 process variables. Material performance was evaluated based on tensile properties and results were compared with properties of Al 2219 wrought products. Unique microstructures were observed within the deposited layers and at interlayer boundaries, which varied within the deposit height due to microstructural evolution associated with the complex thermal history experienced during subsequent layer deposition. Microstructures exhibited irregularly shaped grains, typically with interior dendritic structures, which were described based on overall grain size, morphology, distribution, and dendrite spacing, and were correlated with deposition parameters. Fracture features were compared with microstructural elements to define fracture paths and aid in definition of basic processing-microstructure-property correlations.

Structural, electronic and magnetic properties of Pr-based filled skutterudites: A first principle study

NASA Astrophysics Data System (ADS)

Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2018-04-01

Ternary skutterudites materials exhibit good electronic properties due to the unpaired d- and f- electrons of the transition and rare-earth metals, respectively. In this communication, we have performed the structural optimization of Pr-based filled skutterudite (PrCo4P12) for the first time and obtained the electronic band structure, density of states and magnetic moments by using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Our obtained magnetic moment of PrCo4P12 is ˜ 1.8 µB in which main contribution is due to Pr atom. Behavior of this material is metallic and it is most stable in body centered cubic (BCC) structure.

Ab initio density functional theory investigation of electronic properties of semiconducting single-walled carbon nanotube bundles

NASA Astrophysics Data System (ADS)

Moradian, Rostam; Behzad, Somayeh; Azadi, Sam

2008-09-01

By using ab initio density functional theory we investigated the structural and electronic properties of semiconducting (7, 0), (8, 0) and (10, 0) carbon nanotube bundles. The energetic and electronic evolutions of nanotubes in the bundling process are also studied. The effects of inter-tube coupling on the electronic dispersions of semiconducting carbon nanotube bundles are demonstrated. Our results show that the inter-tube coupling decreases the energy gap in semiconducting nanotubes. We found that bundles of (7, 0) and (8, 0) carbon nanotubes have metallic feature, while (10, 0) bundle is a semiconductor with an energy gap of 0.22 eV. To clarify our results the band structures of isolated and bundled nanotubes are compared.

Observation of coherent Smith-Purcell and transition radiation driven by single bunch and micro-bunched electron beams

NASA Astrophysics Data System (ADS)

Liang, Yifan; Du, Yingchao; Su, Xiaolu; Wang, Dan; Yan, Lixin; Tian, Qili; Zhou, Zheng; Wang, Dong; Huang, Wenhui; Gai, Wei; Tang, Chuanxiang; Konoplev, I. V.; Zhang, H.; Doucas, G.

2018-01-01

Generation of coherent Smith-Purcell (cSPr) and transition/diffraction radiation using a single bunch or a pre-modulated relativistic electron beam is one of the growing research areas aiming at the development of radiation sources and beam diagnostics for accelerators. We report the results of comparative experimental studies of terahertz radiation generation by an electron bunch and micro-bunched electron beams and the spectral properties of the coherent transition and SP radiation. The properties of cSPr spectra are investigated and discussed, and excitations of the fundamental and second harmonics of cSPr and their dependence on the beam-grating separation are shown. The experimental and theoretical results are compared, and good agreement is demonstrated.

Theoretical study on the electronic and optical properties of bulk and surface (001) InxGa1-xAs

NASA Astrophysics Data System (ADS)

Liu, XueFei; Ding, Zhao; Luo, ZiJiang; Zhou, Xun; Wei, JieMin; Wang, Yi; Guo, Xiang; Lang, QiZhi

2018-05-01

The optical properties of surface and bulk InxGa1-xAs materials are compared systematically first time in this paper. The band structures, density of states and optical properties including dielectric function, reflectivity, absorption coefficient, loss function and refractive index of bulk and surface InxGa1-xAs materials are investigated by first-principles based on plane-wave pseudo-potentials method within the LDA approximation. The results agree well with the available theoretical and experimental studies and indicate that the electronic and optical properties of bulk and surface InxGa1-xAs materials are much different, and the results show that the considered optical properties of the both materials vary with increasing indium composition in an opposite way. The calculations show that the optical properties of surface In0.75Ga0.25As material are unexpected to be far from the other two indium compositions of surface InxGa1-xAs materials while the optical properties of bulk InxGa1-xAs materials vary with increasing indium composition in an expected regular way.

FIRST PRINCIPLES STUDY ON ELECTRONIC AND OPTICAL PROPERTIES OF Al-DOPED γ-Ge3N4

NASA Astrophysics Data System (ADS)

Ding, Y. C.; Xiang, A. P.; Zhu, X. H.; Luo, J.; Hu, X. F.

2012-12-01

First principles study of the structural, electronic and optical properties of Al-doped γ-Ge3N4 with different concentration has been reported using the pseudo-potential plane wave method within the generalized gradient approximation (GGA). The binding energy and the formation energy suggest that Aluminum (Al) impurities prefer to substitute Ge at octahedral sites. Different doping concentrations are considered and the corresponding density of states (DOS) are analyzed. Calculated DOS indicates that there are holes in the top of the valance band after doping, meaning a p-type doping. We study the complex dielectric function, the absorption coefficient, and the electron energy loss spectra. It is demonstrated that for the low Al concentration, the material exhibits the dielectric behavior and for the high Al concentration, the material has possibilities to exhibit some metallic behavior. The γ-Ge3N4 doped with Al has a much higher static dielectric constant than undoped γ-Ge3N4, implying its potential applications in electronics and optics.

Electron transfer and conformational change in complexes of trimethylamine dehydrogenase and electron transferring flavoprotein.

PubMed

Jones, Matthew; Talfournier, Francois; Bobrov, Anton; Grossmann, J Günter; Vekshin, Nikolai; Sutcliffe, Michael J; Scrutton, Nigel S

2002-03-08

The trimethylamine dehydrogenase-electron transferring flavoprotein (TMADH.ETF) electron transfer complex has been studied by fluorescence and absorption spectroscopies. These studies indicate that a series of conformational changes occur during the assembly of the TMADH.ETF electron transfer complex and that the kinetics of assembly observed with mutant TMADH (Y442F/L/G) or ETF (alpha R237A) complexes are much slower than are the corresponding rates of electron transfer in these complexes. This suggests that electron transfer does not occur in the thermodynamically most favorable state (which takes too long to form), but that one or more metastable states (which are formed more rapidly) are competent in transferring electrons from TMADH to ETF. Additionally, fluorescence spectroscopy studies of the TMADH.ETF complex indicate that ETF undergoes a stable conformational change (termed structural imprinting) when it interacts transiently with TMADH to form a second, distinct, structural form. The mutant complexes compromise imprinting of ETF, indicating a dependence on the native interactions present in the wild-type complex. The imprinted form of semiquinone ETF exhibits an enhanced rate of electron transfer to the artificial electron acceptor, ferricenium. Overall molecular conformations as probed by small-angle x-ray scattering studies are indistinguishable for imprinted and non-imprinted ETF, suggesting that changes in structure likely involve confined reorganizations within the vicinity of the FAD. Our results indicate a series of conformational events occur during the assembly of the TMADH.ETF electron transfer complex, and that the properties of electron transfer proteins can be affected lastingly by transient interaction with their physiological redox partners. This may have significant implications for our understanding of biological electron transfer reactions in vivo, because ETF encounters TMADH at all times in the cell. Our studies suggest that caution needs to be exercised in extrapolating the properties of in vitro interprotein electron transfer reactions to those occurring in vivo.

Computation of electron transport and relaxation properties in gases based on improved multi-term approximation of Boltzmann equation

NASA Astrophysics Data System (ADS)

Cai, X. J.; Wang, X. X.; Zou, X. B.; Lu, Z. W.

2018-01-01

An understanding of electron kinetics is of importance in various applications of low temperature plasmas. We employ a series of model and real gases to investigate electron transport and relaxation properties based on improved multi-term approximation of the Boltzmann equation. First, a comparison of different methods to calculate the interaction integrals has been carried out; the effects of free parameters, such as vmax, lmax, and the arbitrary temperature Tb, on the convergence of electron transport coefficients are analyzed. Then, the modified attachment model of Ness et al. and SF6 are considered to investigate the effect of attachment on the electron transport properties. The deficiency of the pulsed Townsend technique to measure the electron transport and reaction coefficients in electronegative gases is highlighted when the reduced electric field is small. In order to investigate the effect of external magnetic field on the electron transport properties, Ar plasmas in high power impulse sputtering devices are considered. In the end, the electron relaxation properties of the Reid model under the influence of electric and magnetic fields are demonstrated.

Probing the role of interlayer coupling and coulomb interactions on electronic structure in few-layer MoSe₂ nanostructures.

PubMed

Bradley, Aaron J; Ugeda, Miguel M; da Jornada, Felipe H; Qiu, Diana Y; Ruan, Wei; Zhang, Yi; Wickenburg, Sebastian; Riss, Alexander; Lu, Jiong; Mo, Sung-Kwan; Hussain, Zahid; Shen, Zhi-Xun; Louie, Steven G; Crommie, Michael F

2015-04-08

Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning tunneling microscopy/spectroscopy and GW theoretical study of the electronic structure of high quality single- and few-layer MoSe2 grown on bilayer graphene. We find that the electronic (quasiparticle) bandgap, a fundamental parameter for transport and optical phenomena, decreases by nearly one electronvolt when going from one layer to three due to interlayer coupling and screening effects. Our results paint a clear picture of the evolution of the electronic wave function hybridization in the valleys of both the valence and conduction bands as the number of layers is changed. This demonstrates the importance of layer number and electron-electron interactions on van der Waals heterostructures and helps to clarify how their electronic properties might be tuned in future 2D nanodevices.

Elemental, morphological, structural, optical, and magnetic properties of erbium doped ZnO nanoparticles

NASA Astrophysics Data System (ADS)

Poornaprakash, B.; Chalapathi, U.; Purusottam Reddy, B.; Prabhakar Vattikuti, S. V.; Siva Pratap Reddy, M.; Park, Si-Hyun

2018-03-01

The sensible tuning of the structural, optical, and magnetic properties of ZnO nanoparticles (NPs) with suitable doping can enhance their applicability in diverse fields. In this study, we synthesized ZnO NPs with Er (0-4 at%) doping and their elemental, structural, optical, and magnetic properties were studied. Both field emission scanning electron microscopy (FESEM) and high resolution transmission electron microscopy (HRTEM) studies of the suspensions consist of hexagonal shaped NPs. All the prepared NPs exhibited hexagonal phase as demonstrated by powder x-ray diffraction studies. A blue shift was observed in the Er doped ZnO NPs compared to pure ZnO, indicating the increased optical bandgap. Vibrating sample magnetometer studies exhibited the pure ZnO NPs was typical diamagnetic feature whereas all the Er doped ZnO NPs were paramagnetic feature at 300 K. This is the first paramagnetic report on Er doped ZnO NPs.

Structural and electronic engineering of 3DOM WO3 by alkali metal doping for improved NO2 sensing performance

NASA Astrophysics Data System (ADS)

Wang, Zhihua; Fan, Xiaoxiao; Han, Dongmei; Gu, Fubo

2016-05-01

Novel alkali metal doped 3DOM WO3 materials were prepared using a simple colloidal crystal template method. Raman, XRD, SEM, TEM, XPS, PL, Hall and UV-Vis techniques were used to characterize the structural and electronic properties of all the products, while the corresponding sensing performances targeting ppb level NO2 were determined at different working temperatures. For the overall goal of structural and electronic engineering, the co-effect of structural and electronic properties on the improved NO2 sensing performance of alkali metal doped 3DOM WO3 was studied. The test results showed that the gas sensing properties of 3DOM WO3/Li improved the most, with the fast response-recovery time and excellent selectivity. More importantly, the response of 3DOM WO3/Li to 500 ppb NO2 was up to 55 at room temperature (25 °C). The especially high response to ppb level NO2 at room temperature (25 °C) in this work has a very important practical significance. The best sensing performance of 3DOM WO3/Li could be ascribed to the most structure defects and the highest carrier mobility. And the possible gas sensing mechanism based on the model of the depletion layer was proposed to demonstrate that both structural and electronic properties are responsible for the NO2 sensing behavior.Novel alkali metal doped 3DOM WO3 materials were prepared using a simple colloidal crystal template method. Raman, XRD, SEM, TEM, XPS, PL, Hall and UV-Vis techniques were used to characterize the structural and electronic properties of all the products, while the corresponding sensing performances targeting ppb level NO2 were determined at different working temperatures. For the overall goal of structural and electronic engineering, the co-effect of structural and electronic properties on the improved NO2 sensing performance of alkali metal doped 3DOM WO3 was studied. The test results showed that the gas sensing properties of 3DOM WO3/Li improved the most, with the fast response-recovery time and excellent selectivity. More importantly, the response of 3DOM WO3/Li to 500 ppb NO2 was up to 55 at room temperature (25 °C). The especially high response to ppb level NO2 at room temperature (25 °C) in this work has a very important practical significance. The best sensing performance of 3DOM WO3/Li could be ascribed to the most structure defects and the highest carrier mobility. And the possible gas sensing mechanism based on the model of the depletion layer was proposed to demonstrate that both structural and electronic properties are responsible for the NO2 sensing behavior. Electronic supplementary information (ESI) available: Raman, SEM, TEM, mapping, XPS and PL images; transient plot; response of 3DOM WO3/Li to NO2 concentration, sensing stability and the corresponding log (Sg - 1) versus log Cg curves. See DOI: 10.1039/c6nr00858e

Theoretical study of isostructural compounds MTe2 (M = Ni, Pd and Pt) on structure and thermodynamic properties under high pressures

NASA Astrophysics Data System (ADS)

Lei, Jin-Qiao; Liu, Ke; Huang, Sha; Mao, Xiao-Chun; Hou, Bao-Sen; Tan, Jiao; Zhou, Xiao-Lin

2017-11-01

The mechanical, electronic and thermodynamic properties of MTe2 (M = Ni, Pd and Pt) under high pressure were investigated via the first-principles calculations. According to our calculations of these trigonal crystals (space group of P3M1, No: 164), we found that all of them are fulfilled by the mechanical stability criteria under 31 GPa (for NiTe2), 37 GPa (for PdTe2) and 73 GPa (for PtTe2). The study on their structures revealed the elastic anisotropy of these isostructural compounds. Electronic structure calculations show that MTe2 are semi-metal. On the basis of the quasi-harmonic Debye model, we also researches their thermodynamic properties.

Evaluation of electrical properties of Cr/CrN nano-multilayers for electronic applications.

PubMed

Marulanda, D M; Olaya, J J; Patiño, E J

2011-06-01

The electrical properties of Cr/CrN nano-multilayers produced by Unbalanced Magnetron Sputtering have been studied as a function of bilayer period and total thickness. Two groups of multilayers were produced: in the first group the bilayer period varied between 20 nm, 100 nm and 200 nm with total thickness of 1 microm, and in the second group the bilayer period varied between 25 nm, 50 nm and 100 nm and a total thickness of 100 nm. X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM) were used in order to investigate the microstructure characteristics of the multilayers, and the Four Point Probe (FPP) method was used to evaluate in-plane and transverse electrical resistivity. XRD results show (111) and (200) orientations for all the CrN coatings and the presence of a multilayer structure was confirmed through SEM studies. Transverse electrical resistivity results show that this property is strongly dependent on the bilayer period.

The Effect of Scan Length on the Structure and Mechanical Properties of Electron Beam-Melted Ti-6Al-4V

NASA Astrophysics Data System (ADS)

Everhart, Wesley; Dinardo, Joseph; Barr, Christian

2017-02-01

Electron beam melting (EBM) is a powder bed fusion-based additive manufacturing process in which selective areas of a layer of powder are melted with an electron beam and a part is built layer by layer. EBM scanning strategies within the Arcam AB® A2X EBM system rely upon governing relationships between the scan length of the beam path, the beam current, and speed. As a result, a large parameter process window exists for Ti-6Al-4V. Many studies have reviewed various properties of EBM materials without accounting for this effect. The work performed in this study demonstrates the relationship between scan length and the resulting density, microstructure, and mechanical properties of EBM-produced Ti-6Al-4V using the scanning strategies set by the EBM control software. This emphasizes the criticality of process knowledge and careful experimental design, and provides an alternate explanation for reported orientation-influenced strength differences.

Strain, stabilities and electronic properties of hexagonal BN bilayers

NASA Astrophysics Data System (ADS)

Fujimoto, Yoshitaka; Saito, Susumu

Hexagonal boron nitride (h-BN) atomic layers have been regarded as fascinating materials both scientifically and technologically due to the sizable band gap. This sizable band-gap nature of the h-BN atomic layers would provide not only new physical properties but also novel nano- and/or opto-electronics applications. Here, we study the first-principles density-functional study that clarifies the biaxial strain effects on the energetics and the electronic properties of h-BN bilayers. We show that the band gaps of the h-BN bilayers are tunable by applying strains. Furthermore, we show that the biaxial strains can produce a transition from indirect to direct band gaps of the h-BN bilayer. We also discuss that both AA and AB stacking patterns of h-BN bilayer become feasible structures because h-BN bilayers possess two different directions in the stacking patterns. Supported by MEXT Elements Strategy Initiative to Form Core Research Center through Tokodai Institute for Element Strategy, JSPS KAKENHI Grant Numbers JP26390062 and JP25107005.

Copper silicide/silicon nanowire heterostructures: in situ TEM observation of growth behaviors and electron transport properties.

PubMed

Chiu, Chung-Hua; Huang, Chun-Wei; Chen, Jui-Yuan; Huang, Yu-Ting; Hu, Jung-Chih; Chen, Lien-Tai; Hsin, Cheng-Lun; Wu, Wen-Wei

2013-06-07

Copper silicide has been studied in the applications of electronic devices and catalysts. In this study, Cu3Si/Si nanowire heterostructures were fabricated through solid state reaction in an in situ transmission electron microscope (TEM). The dynamic diffusion of the copper atoms in the growth process and the formation mechanism are characterized. We found that two dimensional stacking faults (SF) may retard the growth of Cu3Si. Due to the evidence of the block of edge-nucleation (heterogeneous) by the surface oxide, center-nucleation (homogeneous) is suggested to dominate the silicidation. Furthermore, the electrical transport properties of various silicon channel length with Cu3Si/Si heterostructure interfaces and metallic Cu3Si NWs have been investigated. The observations not only provided an alternative pathway to explore the formation mechanisms and interface properties of Cu3Si/Si, but also suggested the potential application of Cu3Si at nanoscale for future processing in nanotechnology.

Effect of replacing Sn4+ ions by Zn2+ ions on structural, optical and magnetic properties of SnO2 nanoparticles

NASA Astrophysics Data System (ADS)

Selvi, E. Thamarai; Sundar, S. Meenakshi

2017-05-01

This paper highlights on the consequence of replacing tetravalent Sn4+ ions of the SnO2 by divalent Zn2+ ions on their structural, optical, and magnetic properties. Samples of Sn1- x Zn x O2 with x = 0, 0.01, 0.02, 0.03, and 0.04 were synthesized using microwave irradiated solvothermal process. The X-ray powder diffraction patterns reveal the rutile tetragonal phase of all doped SnO2 samples with no secondary phases. The transmission electron microscopy results show the formation of spherical nanoparticles of size 10-30 nm. Morphological changes were observed by scanning electron microscopy. The functional groups were investigated using Fourier transform infrared spectroscopy studies. Optical studies were carried by UV-Vis spectroscopy and fluorescence spectroscopy. Electron paramagnetic resonance was used to calculate the Lande splitting factor ` g'. The magnetic properties using vibrating sample magnetometer exhibit room temperature ferromagnetism for all the samples.

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

Ozkendir, Osman Murat, E-mail: ozkendir@gmail.com

Highlights: • Crystal and electronic structure properties of Nd{sub x}Ti{sub 1−x}BO{sub 2+d} structure were investigated. • New crystal structures for Nd–Ti complexes are determined. • Distortions in the crystal structure were observed as a result of Boron shortage. • Prominent change in electronic properties of the samples with the increasing Nd amount. - Abstract: Neodymium substituted TiBO{sub 3} samples were investigated according to their crystal, electric and electronic properties. Studies were conducted by X-ray absorption fine structure spectroscopy (XAFS) technique for the samples with different substitutions in the preparation processes. To achieve better crystal structure results during the study, XRDmore » pattern results were supported by extended-XAFS (EXAFS) analysis. The electronic structure analysis were studied by X-ray absorption near-edge structure spectroscopy (XANES) measurements at the room temperatures. Due to the substituted Nd atoms, prominent changes in crystal structure, new crystal geometries for Nd-Ti complexes, phase transitions in the crystals structure were detected according to the increasing Nd substitutions in the samples. In the entire stages of the substitutions, Nd atoms were observed as governing the whole phenomena due to their dominant characteristics in Ti geometries. Besides, electrical resistivity decay was determined in the materials with the increasing amount of Nd substitution.« less

Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases.

PubMed

Fazl-i-Sattar; Ullah, Zakir; Ata-ur-Rahman; Rauf, Abdur; Tariq, Muhammad; Tahir, Asif Ali; Ayub, Khurshid; Ullah, Habib

2015-04-15

Density functional theory (DFT) and phytochemical study of a natural product, Diospyrin (DO) have been carried out. A suitable level of theory was developed, based on correlating the experimental and theoretical data. Hybrid DFT method at B3LYP/6-31G (d,p) level of theory is employed for obtaining the electronic, spectroscopic, inter-molecular interaction and thermodynamic properties of DO. The exact structure of DO is confirmed from the nice validation of the theory and experiment. Non-covalent interactions of DO with different atmospheric gases such as NH3, CO2, CO, and H2O were studied to find out its electroactive nature. The experimental and predicted geometrical parameters, IR and UV-vis spectra (B3LYP/6-31+G (d,p) level of theory) show excellent correlation. Inter-molecular non-bonding interaction of DO with atmospheric gases is investigated through geometrical parameters, electronic properties, charge analysis, and thermodynamic parameters. Electronic properties include, ionization potential (I.P.), electron affinities (E.A.), electrostatic potential (ESP), density of states (DOS), HOMO, LUMO, and band gap. All these characterizations have corroborated each other and confirmed the presence of non-covalent nature in DO with the mentioned gases. Copyright © 2015 Elsevier B.V. All rights reserved.

AB INITIO STUDY OF THE ELECTRONIC AND MAGNETIC PROPERTIES OF GRAPHENE WITH AND WITHOUT ADSORPTION OF M ATOM (M = C, N, O, F, Cl)

NASA Astrophysics Data System (ADS)

Ismail, Ali I.; Mubarak, A. A.

We present here an ab initio study for the energetic, electronic, magnetic and optical structures of the graphene sheet with and without the adsorption of M atom (M = C, N, O, F, Cl). The calculations are preformed using the full-potential linearized augmented plane wave (FP-LAPW) within the generalized gradient approximation (GGA) to describe the exchange-correlation potential. The calculations show that N prefers the bridge site, while C, O, F and Cl prefer the top site above the graphene sheet. The calculated M-graphene bond length is found to be inversely proportional to the adsorption energy. The hybridization between sp-states of the graphene sheet and M adatom is determined by the analysis of the partial and local density of states (PDOS and TDOS). In case of O and F as adsorbed atoms, graphene sheets show a wide energy band-gap and some significant magnetic moments. The optical properties of the studied sheets are performed in different radiation regions using the real and imaginary parts of the dielectric function. We think that the energetic, electronic, optical and magnetic properties of the M-graphene sheets are governed by two main factors; the number of unpaired valence electrons and the electronegativity of the M atom.

Electronic properties of graphene nano-flakes: energy gap, permanent dipole, termination effect, and Raman spectroscopy.

PubMed

Singh, Sandeep Kumar; Neek-Amal, M; Peeters, F M

2014-02-21

The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C(N(c)) X(N(x)) (X = F or H). We studied GNFs with 10 < Nc < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Δ between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with Nc, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy.

Electronic, Magnetic, and Transport Properties of Polyacrylonitrile-Based Carbon Nanofibers of Various Widths: Density-Functional Theory Calculations

NASA Astrophysics Data System (ADS)

Partovi-Azar, P.; Panahian Jand, S.; Kaghazchi, P.

2018-01-01

Edge termination of graphene nanoribbons is a key factor in determination of their physical and chemical properties. Here, we focus on nitrogen-terminated zigzag graphene nanoribbons resembling polyacrylonitrile-based carbon nanofibers (CNFs) which are widely studied in energy research. In particular, we investigate magnetic, electronic, and transport properties of these CNFs as functions of their widths using density-functional theory calculations together with the nonequilibrium Green's function method. We report on metallic behavior of all the CNFs considered in this study and demonstrate that the narrow CNFs show finite magnetic moments. The spin-polarized electronic states in these fibers exhibit similar spin configurations on both edges and result in spin-dependent transport channels in the narrow CNFs. We show that the partially filled nitrogen dangling-bond bands are mainly responsible for the ferromagnetic spin ordering in the narrow samples. However, the magnetic moment becomes vanishingly small in the case of wide CNFs where the dangling-bond bands fall below the Fermi level and graphenelike transport properties arising from the π orbitals are recovered. The magnetic properties of the CNFs as well as their stability have also been discussed in the presence of water molecules and the hexagonal boron nitride substrate.

Instantaneous polarization statistic property of EM waves incident on time-varying reentry plasma

NASA Astrophysics Data System (ADS)

Bai, Bowen; Liu, Yanming; Li, Xiaoping; Yao, Bo; Shi, Lei

2018-06-01

An analytical method is proposed in this paper to study the effect of time-varying reentry plasma sheath on the instantaneous polarization statistic property of electromagnetic (EM) waves. Based on the disturbance property of the hypersonic fluid, the spatial-temporal model of the time-varying reentry plasma sheath is established. An analytical technique referred to as transmission line analogy is developed to calculate the instantaneous transmission coefficient of EM wave propagation in time-varying plasma. Then, the instantaneous polarization statistic theory of EM wave propagation in the time-varying plasma sheath is developed. Taking the S-band telemetry right hand circularly polarized wave as an example, effects of incident angle and plasma parameters, including the electron density and the collision frequency on the EM wave's polarization statistic property are studied systematically. Statistical results indicate that the lower the collision frequency and the larger the electron density and incident angle is, the worse the deterioration of the polarization property is. Meanwhile, in conditions of critical parameters of certain electron density, collision frequency, and incident angle, the transmitted waves have both the right and left hand polarization mode, and the polarization mode will reverse. The calculation results could provide useful information for adaptive polarization receiving of the spacecraft's reentry communication.

Electronic structure and magnetic properties of quaternary Heusler alloy Co2CrGa1-xGex (x=0-1)

NASA Astrophysics Data System (ADS)

Seema, K.; Kumar, Ranjan

2015-03-01

The electronic structure of Co-based quaternary Heusler compounds Co2CrGa1-xGex (x=0.00, 0.25, 0.50, 0.75, 1.00) are calculated by first-principles density functional theory. The substitution of Ga by Ge leads to increase in the number of valence electrons. With increasing concentration of Ge, lattice constant decreases linearly whereas bulk modulus and total magnetic moment increases. This shows that the magnetic properties of the compound are dependent on electron concentration of main group element. The calculations show that the alloys with x=0.00, 0.25, 0.50 are not true half-metallic materials whereas alloy with x=0.75, 1.00 exhibit 100% spin polarization at the Fermi level. It shows that the Fermi level can be shifted within the energy-gap to achieve 100% spin polarization. The effect of volumetric and tetragonal strain on magnetic properties is also studied.

Optical properties of body-centered tetragonal C4: Insights from many-body perturbation and time-dependent density functional theories

NASA Astrophysics Data System (ADS)

Tarighi Ahmadpour, Mahdi; Rostamnejadi, Ali; Hashemifar, S. Javad

2018-04-01

We study the electronic structure and optical properties of a body-centered tetragonal phase of carbon (bct-C4) within the framework of time-dependent density functional theory and Bethe-Salpeter equation. The results indicate that the optical properties of bct-C4 are strongly affected by the electron-hole interaction. It is demonstrated that the long-range corrected exchange-correlation kernels could fairly reproduce the Bethe-Salpeter equation results. The effective carrier number reveals that at energies above 30 eV, the excitonic effects are not dominant any more and that the optical transitions originate mainly from electronic excitations. The emerged peaks in the calculated electron energy loss spectra are discussed in terms of plasmon excitations and interband transitions. The results of the research indicate that bct-C4 is an indirect wide-band-gap semiconductor, which is transparent in the visible region and opaque in the ultraviolet spectral range.

Role of Boron Element on the Electronic Properties of α-Nb5Si3: A First-Principle Study

NASA Astrophysics Data System (ADS)

Pan, Yong; Lin, Yuanhua

2018-03-01

Transition metal silicides (TMSis) are attracting increasing interest from the microelectronics and nanoelectronic industries. In this paper, we use the first-principles method to investigate the B-doped mechanism and the influence of B on the electronic properties of α-Nb5Si3. The calculated results show that B-doped Nb5Si3 is thermodynamically stable at the ground state. The calculated electronic structure shows that the thermodynamically stable B-doped Nb5Si3 is attributed to the 3D-network B-Si bonds and B-Nb bond. In particular, B element prefers to occupy B -IT4 site in comparison to other sites. Moreover, the calculated band structure indicates that Nb5Si3 exhibits metallic behavior at the ground state. We find that B-doping can improve charge overlap between conduction band and the valence band, which effectively improves the electronic properties of Nb5Si3.

Computed versus measured ion velocity distribution functions in a Hall effect thruster

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

Garrigues, L.; CNRS, LAPLACE, F-31062 Toulouse; Mazouffre, S.

2012-06-01

We compare time-averaged and time-varying measured and computed ion velocity distribution functions in a Hall effect thruster for typical operating conditions. The ion properties are measured by means of laser induced fluorescence spectroscopy. Simulations of the plasma properties are performed with a two-dimensional hybrid model. In the electron fluid description of the hybrid model, the anomalous transport responsible for the electron diffusion across the magnetic field barrier is deduced from the experimental profile of the time-averaged electric field. The use of a steady state anomalous mobility profile allows the hybrid model to capture some properties like the time-averaged ion meanmore » velocity. Yet, the model fails at reproducing the time evolution of the ion velocity. This fact reveals a complex underlying physics that necessitates to account for the electron dynamics over a short time-scale. This study also shows the necessity for electron temperature measurements. Moreover, the strength of the self-magnetic field due to the rotating Hall current is found negligible.« less

Berry phase effect on electronic properties

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

Xiao, Di; Chang, Ming-Che; Niu, Qian

2010-01-01

Ever since its discovery, the Berry phase has permeated through all branches of physics. Over the last three decades, it was gradually realized that the Berry phase of the electronic wave function can have a profound effect on material properties and is responsible for a spectrum of phenomena, such as ferroelectricity, orbital magnetism, various (quantum/anomalous/spin) Hall effects, and quantum charge pumping. This progress is summarized in a pedagogical manner in this review. We start with a brief summary of necessary background, followed by a detailed discussion of the Berry phase effect in a variety of solid state applications. A commonmore » thread of the review is the semiclassical formulation of electron dynamics, which is a versatile tool in the study of electron dynamics in the presence of electromagnetic fields and more general perturbations. Finally, we demonstrate a re-quantization method that converts a semiclassical theory to an effective quantum theory. It is clear that the Berry phase should be added as a basic ingredient to our understanding of basic material properties.« less

Effects of surface functionalization on the electronic and structural properties of carbon nanotubes: A computational approach

NASA Astrophysics Data System (ADS)

Ribeiro, M. S.; Pascoini, A. L.; Knupp, W. G.; Camps, I.

2017-12-01

Carbon nanotubes (CNTs) have important electronic, mechanical and optical properties. These features may be different when comparing a pristine nanotube with other presenting its surface functionalized. These changes can be explored in areas of research and application, such as construction of nanodevices that act as sensors and filters. Following this idea, in the current work, we present the results from a systematic study of CNT's surface functionalized with hydroxyl and carboxyl groups. Using the entropy as selection criterion, we filtered a library of 10k stochastically generated complexes for each functional concentration (5, 10, 15, 20 and 25%). The structurally related parameters (root-mean-square deviation, entropy, and volume/area) have a monotonic relationship with functionalization concentration. Differently, the electronic parameters (frontier molecular orbital energies, electronic gap, molecular hardness, and electrophilicity index) present and oscillatory behavior. For a set of concentrations, the nanotubes present spin polarized properties that can be used in spintronics.

Reversible and nonvolatile ferroelectric control of two-dimensional electronic transport properties of ZrCuSiAs-type copper oxyselenide thin films with a layered structure

NASA Astrophysics Data System (ADS)

Zhao, Xu-Wen; Gao, Guan-Yin; Yan, Jian-Min; Chen, Lei; Xu, Meng; Zhao, Wei-Yao; Xu, Zhi-Xue; Guo, Lei; Liu, Yu-Kuai; Li, Xiao-Guang; Wang, Yu; Zheng, Ren-Kui

2018-05-01

Copper-based ZrCuSiAs-type compounds of LnCuChO (Ln =Bi and lanthanides, Ch =S , Se, Te) with a layered crystal structure continuously attract worldwide attention in recent years. Although their high-temperature (T ≥ 300 K) electrical properties have been intensively studied, their low-temperature electronic transport properties are little known. In this paper, we report the integration of ZrCuSiAs-type copper oxyselenide thin films of B i0.94P b0.06CuSeO (BPCSO) with perovskite-type ferroelectric Pb (M g1 /3N b2 /3 ) O3-PbTi O3 (PMN-PT) single crystals in the form of ferroelectric field effect devices that allow us to control the electronic properties (e.g., carrier density, magnetoconductance, dephasing length, etc.) of BPCSO films in a reversible and nonvolatile manner by polarization switching at room temperature. Combining ferroelectric gating and magnetotransport measurements with the Hikami-Larkin-Nagaoka theory, we demonstrate two-dimensional (2D) electronic transport characteristics and weak antilocalization effect as well as strong carrier-density-mediated competition between weak antilocalization and weak localization in BPCSO films. Our results show that ferroelectric gating using PMN-PT provides an effective and convenient approach to probe the carrier-density-related 2D electronic transport properties of ZrCuSiAs-type copper oxyselenide thin films.

Structural and optical studies of hydrothermally synthesized MoS{sub 2} nanostructures

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

Chacko, Levna; Swetha, A. K.; Aneesh, P. M., E-mail: aneeshpm@cukerala.ac.in

2016-05-06

Transition-metal dichalcogenides like molybdenum disulphide have intrigued intensive interest as two-dimensional (2D) materials beyond extensively studied graphene due to their unique electronic and optical properties. Here we report the hydrothermal synthesis of MoS{sub 2} nanostructures without the addition of any surfactants. The structural and optical properties of the synthesized samples were characterized by various techniques, including X-ray diffraction (XRD), UV-Vis absorption, photoluminescence (PL), and Raman analysis. XRD and Raman spectroscopic studies confirm the formation of hexagonal phase and well ordered stacking of S-Mo-S layers. The increased lattice parameters of MoS{sub 2} samples are due to the stress or strain inducedmore » bending and folding of the layers. The synthesized MoS{sub 2} nanostructures shows a large optical absorption in 300-700 nm region and strong luminescence at 640 nm. In addition, the optical results demonstrates the quantum confinement in layered d-electron material MoS{sub 2} that can lead to engineer its various properties for electronic and optoelectronic applications.« less

Ferromagnetic Phase Stability, Magnetic, Electronic, Elasto-Mechanical and Thermodynamic Properties of BaCmO3 Perovskite Oxide

NASA Astrophysics Data System (ADS)

Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar; Parey, Vanshree

2018-04-01

The structural, electronic, elasto-mechanical and thermodynamic properties of cubic ABO3 perovskites BaCmO3 has been successfully calculated within density functional theory via full potential linearized augmented plane wave. The structural study divulges ferromagnetic stability for the compound. For the precise calculation of electronic and magnetic properties a generalized gradient approximation (GGA), and a Hubbard approximation (GGA + U), (modified Becke Johnson approximation) mBJ have been incorporated. The electronic study portrays the half-metallic nature for the compound in all the approximations. The calculated magnetic moment with different approximations was found to be large and with an integer value of 6 μ b, this integer value of magnetic moment also proves the half-metallic nature for BaCmO3. The calculated elastic constants have been used to predict mechanical properties like the Young modulus (Y), the Shear modulus (G) and the Poisson ratio (ν). The calculated B/G and Cauchy pressure (C12-C44) present the brittle nature for BaCmO3. The thermodynamic parameters like heat capacity, thermal expansion, and Debye temperature have been calculated and examined in the temperature range of 0 K to 700 K and pressure between 0 GPa and 40 GPa. The melting temperature was also calculated and was found to be 1847 ± 300 K.

Spin Dependent Transport Properties of Metallic and Semiconducting Nanostructures

NASA Astrophysics Data System (ADS)

Sapkota, Keshab R.

Present computing and communication devices rely on two different classes of technologies; information processing devices are based on electrical charge transport in semiconducting materials while information storage devices are based on orientation of electron spins in magnetic materials. A realization of a hybrid-type device that is based on charge as well as spin properties of electrons would perform both of these actions thereby enhancing computation power to many folds and reducing power consumptions. This dissertation focuses on the fabrication of such spin-devices based on metallic and semiconducting nanostructures which can utilize spin as well as charge properties of electrons. A simplified design of the spin-device consists of a spin injector, a semiconducting or metallic channel, and a spin detector. The channel is the carrier of the spin signal from the injector to the detector and therefore plays a crucial role in the manipulation of spin properties in the device. In this work, nanostructures like nanowires and nanostripes are used to function the channel in the spin-device. Methods like electrospinning, hydrothermal, and wet chemical were used to synthesize nanowires while physical vapor deposition followed by heat treatment in controlled environment was used to synthesis nanostripes. Spin-devices fabrication of the synthesized nanostructures were carried out by electron beam lithography process. The details of synthesis of nanostructures, device fabrication procedures and measurement techniques will be discussed in the thesis. We have successfully fabricated the spin-devices of tellurium nanowire, indium nanostripe, and indium oxide nanostripe and studied their spin transport properties for the first time. These spin-devices show large spin relaxation length compared to normal metals like copper and offer potentials for the future technologies. Further, Heusler alloys nanowires like nanowires of Co 2FeAl were synthesized and studied for electrical transport properties since such systems are halfmetallic in nature and promise the possibilities of spin injection and detection. The study was extended to dilute magnetic semiconducting nanowire system of Cd1-xMnxTe which possess both magnetic and semiconducting properties. In summary, the studies made in this thesis will offer a new understanding of spin transport behavior for future technology.

Ab initio studies of structural, electronic, optical, elastic and thermal properties of silver gallium dichalcogenides (AgGaX{sub 2}: X = S, Se, Te)

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

Sharma, Sheetal; Department of Physics, Panjab University, Chandigarh 160014; Verma, A.S., E-mail: ajay_phy@rediffmail.com

2014-05-01

Graphical abstract: - Highlights: • FP-LAPW method has been used to compute the solid state properties of AgGaX{sub 2} (X = S, Se, Te). • Electronic and optical properties reported with recently developed mBJ potential. • Thermal expansion, heat capacity, Debye temperature, entropy and Grüneisen parameter were evaluated. • Hardness was calculated for the first time at different temperature and pressure. - Abstract: We have performed ab initio calculations for the structural, electronic, optical, elastic and thermal properties of the silver gallium dichalcogenides (AgGaX{sub 2}: X = S, Se, Te). In this study, we have used the accurate full potentialmore » linearized augmented plane wave (FP-LAPW) method to find the equilibrium structural parameters and to compute the six elastic constants (C{sub 11}, C{sub 12}, C{sub 13}, C{sub 33}, C{sub 44} and C{sub 66}). We have reported electronic and optical properties with the recently developed density functional theory of Tran and Blaha, and this theory is used along with the Wu-Cohen generalized gradient approximation (WC-GGA) for the exchange-correlation potential. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients and optical conductivities were calculated for photon energies up to 40 eV. The thermodynamical properties such as thermal expansion, heat capacity, debye temperature, entropy, Grüneisen parameter and bulk modulus were calculated employing the quasi-harmonic Debye model at different temperatures (0–900 K) and pressures (0–8 GPa) and the silent results were interpreted. Hardness of the materials was calculated for the first time at different temperatures and pressures.« less

The effect of Cu doping on the mechanical and optical properties of zinc oxide nanowires synthesized by hydrothermal route.

PubMed

Robak, Elżbieta; Coy, Emerson; Kotkowiak, Michał; Jurga, Stefan; Załęski, Karol; Drozdowski, Henryk

2016-04-29

Zinc oxide (ZnO) is a wide-bandgap semiconductor material with applications in a variety of fields such as electronics, optoelectronic and solar cells. However, much of these applications demand a reproducible, reliable and controllable synthesis method that takes special care of their functional properties. In this work ZnO and Cu-doped ZnO nanowires are obtained by an optimized hydrothermal method, following the promising results which ZnO nanostructures have shown in the past few years. The morphology of as-prepared and copper-doped ZnO nanostructures is investigated by means of scanning electron microscopy and high resolution transmission electron microscopy. X-ray diffraction is used to study the impact of doping on the crystalline structure of the wires. Furthermore, the mechanical properties (nanoindentation) and the functional properties (absorption and photoluminescence measurements) of ZnO nanostructures are examined in order to assess their applicability in photovoltaics, piezoelectric and hybrids nanodevices. This work shows a strong correlation between growing conditions, morphology, doping and mechanical as well as optical properties of ZnO nanowires.

Field Emission Properties of Carbon Nanotube Fibers and Sheets for a High Current Electron Source

NASA Astrophysics Data System (ADS)

Christy, Larry

Field emission (FE) properties of carbon nanotube (CNT) fibers from Rice University and the University of Cambridge have been studied for use within a high current electron source for a directed energy weapon. Upon reviewing the performance of these two prevalent CNT fibers, cathodes were designed with CNT fibers from the University of Cincinnati Nanoworld Laboratory. Cathodes composed of a single CNT fiber, an array of three CNT fibers, and a nonwoven CNT sheet were investigated for FE properties; the goal was to design a cathode with emission current in excess of 10 mA. Once the design phase was complete, the cathode samples were fabricated, characterized, and then analyzed to determine FE properties. Electrical conductivity of the CNT fibers was characterized with a 4-probe technique. FE characteristics were measured in an ultra-high vacuum chamber at Wright-Patterson Air Force Base. The arrayed CNT fiber and the enhanced nonwoven CNT sheet emitter design demonstrated the most promising FE properties. Future work will include further analysis and cathode design using this nonwoven CNT sheet material to increase peak current performance during electron emission.

Structural, electronic, elastic and thermodynamic properties of Li2ZrO3: A comprehensive study using DFT formalism

NASA Astrophysics Data System (ADS)

Chattaraj, D.

2017-12-01

Lithium zirconate is considered to be potential tritium breeder material for fusion reactors. Here I report a comprehensive study on structural, electronic, elastic, and thermodynamic properties of Li2ZrO3 using plane wave based density functional theory. While the electron-ion interaction term has been described by projected-augmented wave method, the exchange-correlation energy was taken care of through generalized gradient approximation scheme. The optimized lattice and internal parameters of Li2ZrO3 unit cell agree well within ±1-2% from the experimental values. From the electronic structure analysis it is seen that the Fermi energy has significant contribution from the 2s, 2p and 4d orbitals of Li, O and Zr atoms, respectively. Elastic property calculation of Li2ZrO3 showed mechanical stability and anisotropy at ambient pressure. The formation energy (ΔfH) of Li2ZrO3 at 0 K, after zero point energy correction, has been estimated to be -1550 kJ/mol. The temperature dependent thermodynamic functions of Li2ZrO3 have also been calculated from the Debye-Grüneisen quasi-harmonic approximation and reported here.

Polymeric Thin Films for Organic Electronics: Properties and Adaptive Structures

PubMed Central

Cataldo, Sebastiano; Pignataro, Bruno

2013-01-01

This review deals with the correlation between morphology, structure and performance of organic electronic devices including thin film transistors and solar cells. In particular, we report on solution processed devices going into the role of the 3D supramolecular organization in determining their electronic properties. A selection of case studies from recent literature are reviewed, relying on solution methods for organic thin-film deposition which allow fine control of the supramolecular aggregation of polymers confined at surfaces in nanoscopic layers. A special focus is given to issues exploiting morphological structures stemming from the intrinsic polymeric dynamic adaptation under non-equilibrium conditions. PMID:28809362

Electronic and Piezoelectric properties of half-Heusler compounds: A first principles study

NASA Astrophysics Data System (ADS)

Rai, D. P.; Sandeep; Shankar, A.; Aly, Abeer E.; Patra, P. K.; Thapa, R. K.

2016-10-01

We have investigated the semiconducting and piezoelectric properties of bulk MNiSn (M=Ti, Zr, Hf) type a half-Heusler compound with cubic F-43m symmetry by means of density functional theory (DFT). For electron exchange correlation a generalized gradient approximation (GGA) was used. Special attention was paid to establish a most favourble ground state configuration on magnetic as well as non-magnetic ordering. With fully optimized structure the electronic and ferroelectric calculation was performed. The formation of band gap was discussed on the basis of d-d orbital hybridization. Further we have calculated the spontaneous polarization by means of structural deformation.

Investigation of reduced (Srx,Ba1-x)Nb 2O6 as a ferroelectric-based thermoelectric

NASA Astrophysics Data System (ADS)

Bock, Jonathan A.

A comprehensive study of a novel type of thermoelectric - a heavily doped material from a ferroelectric base composition - is presented. Due to the low-lying optic modes and scattering of phonons at domain walls, ferroelectrics make interesting candidates for thermoelectrics. The example of (Srx,Ba1-x)Nb2O6-delta (SBN) is explored in detail due to a report of an impressive thermoelectric figure of merit in single crystals. The goal of this research is to understand the source of the large figure of merit in SBN. In attempts to do this, the electron transport mechanism, the coupling between electron transport and ferroelectricity, the phase equilibria, and the single crystalline thermoelectric properties were investigated under various reduction conditions. It was found that the electron transport properties of a normal ferroelectric SBN can be well explained by activation of electrons into the conduction band from a localized impurity band. SBN can be shifted between a normal and relaxor ferroelectric by changing the Sr:Ba ratio. This property of SBN was utilized to study the effect of relaxor ferroelectricity on electron transport. Within the relaxor ferroelectric regime, a change in the activation energy for electronic conduction and an abnormal temperature dependence of the Seebeck coefficient were found. These properties are attributed to Anderson localization caused by the relaxor ferroelectricity. This is not thought to be the cause of the large thermoelectric figure of merit. The electron transport-ferroelectric coupling was also studied in oxygen deficient (Bax,Sr1-x)TiO3-delta (BST). A metallic-like to nonmetallic transition occurs at the ferroelectric transition, and the temperature of the metallic-like to nonmetallic transition can be shifted via Sr doping. The temperature shift on Sr doping is equivalent to the shift in the paraelectric ferroelectric transition temperature in unreduced samples, showing that the ferroelectric transition is the cause of the metallic-like to nonmetallic transition. These results show that the thermoelectric properties found in SBN upon reduction are due to a change from (Srx,Ba1-x)Nb2O6-delta toward (Srx,Ba1-x)1.2Nb2O6-delta and the resulting carrier concentration associated with the additional Sr2+ and Ba2+ cations on the A-site. Relaxor ferroelectricity perturbs the electron transport, but is not a cause of enhanced thermoelectric properties. This points toward A-site doped tungsten bronze materials in general as interesting thermoelectric materials. Future work revolving around decreasing the octahedral tilt angle, increasing the d-orbital overlap, and determining the necessity of ferroelectric-thermoelectric coupling in relation to thermal conductivity could result in further optimization within this new interesting family of thermoelectric oxides. (Abstract shortened by ProQuest.).

Nanoscale Insight and Control of Structural and Electronic Properties of Organic Semiconductor / Metal Interfaces

NASA Astrophysics Data System (ADS)

Maughan, Bret

Organic semiconductor interfaces are promising materials for use in next-generation electronic and optoelectronic devices. Current models for metal-organic interfacial electronic structure and dynamics are inadequate for strongly hybridized systems. This work aims to address this issue by identifying the factors most important for understanding chemisorbed interfaces with an eye towards tuning the interfacial properties. Here, I present the results of my research on chemisorbed interfaces formed between thin-films of phthalocyanine molecules grown on monocrystalline Cu(110). Using atomically-resolved nanoscale imaging in combination with surface-sensitive photoemission techniques, I show that single-molecule level interactions control the structural and electronic properties of the interface. I then demonstrate that surface modifications aimed at controlling interfacial interactions are an effective way to tailor the physical and electronic structure of the interface. This dissertation details a systematic investigation of the effect of molecular and surface functionalization on interfacial interactions. To understand the role of molecular structure, two types of phthalocyanine (Pc) molecules are studied: non-planar, dipolar molecules (TiOPc), and planar, non-polar molecules (H2Pc and CuPc). Multiple adsorption configurations for TiOPc lead to configuration-dependent self-assembly, Kondo screening, and electronic energy-level alignment. To understand the role of surface structure, the Cu(110) surface is textured and passivated by oxygen chemisorption prior to molecular deposition, which gives control over thin-film growth and interfacial electronic structure in H2Pc and CuPc films. Overall, the work presented here demonstrates a method for understanding interfacial electronic structure of strongly hybridized interfaces, an important first step towards developing more robust models for metal-organic interfaces, and reliable, predictive tuning of interfacial properties.

Geometric, electronic, and bonding properties of AuNM (N = 1-7, M = Ni, Pd, Pt) clusters.

PubMed

Yuan, D W; Wang, Yang; Zeng, Zhi

2005-03-15

Employing first-principles methods, based on density functional theory, we report the ground state geometric and electronic structures of gold clusters doped with platinum group atoms, Au(N)M (N = 1-7, M = Ni, Pd, Pt). The stability and electronic properties of Ni-doped gold clusters are similar to that of pure gold clusters with an enhancement of bond strength. Due to the strong d-d or s-d interplay between impurities and gold atoms originating in the relativistic effects and unique properties of dopant delocalized s-electrons in Pd- and Pt-doped gold clusters, the dopant atoms markedly change the geometric and electronic properties of gold clusters, and stronger bond energies are found in Pt-doped clusters. The Mulliken populations analysis of impurities and detailed decompositions of bond energies as well as a variety of density of states of the most stable dopant gold clusters are given to understand the different effects of individual dopant atom on bonding and electronic properties of dopant gold clusters. From the electronic properties of dopant gold clusters, the different chemical reactivity toward O(2), CO, or NO molecule is predicted in transition metal-doped gold clusters compared to pure gold clusters.

Magnetic properties and core electron binding energies of liquid water

NASA Astrophysics Data System (ADS)

Galamba, N.; Cabral, Benedito J. C.

2018-01-01

The magnetic properties and the core and inner valence electron binding energies of liquid water are investigated. The adopted methodology relies on the combination of molecular dynamics and electronic structure calculations. Born-Oppenheimer molecular dynamics with the Becke and Lee-Yang-Parr functionals for exchange and correlation, respectively, and includes an empirical correction (BLYP-D3) functional and classical molecular dynamics with the TIP4P/2005-F model were carried out. The Keal-Tozer functional was applied for predicting magnetic shielding and spin-spin coupling constants. Core and inner valence electron binding energies in liquid water were calculated with symmetry adapted cluster-configuration interaction. The relationship between the magnetic shielding constant σ(17O), the role played by the oxygen atom as a proton acceptor and donor, and the tetrahedral organisation of liquid water are investigated. The results indicate that the deshielding of the oxygen atom in water is very dependent on the order parameter (q) describing the tetrahedral organisation of the hydrogen bond network. The strong sensitivity of magnetic properties on changes of the electronic density in the nuclei environment is illustrated by a correlation between σ(17O) and the energy gap between the 1a1[O1s] (core) and the 2a1 (inner valence) orbitals of water. Although several studies discussed the eventual connection between magnetic properties and core electron binding energies, such a correlation could not be clearly established. Here, we demonstrate that for liquid water this correlation exists although involving the gap between electron binding energies of core and inner valence orbitals.

Comparison of the ultrafast hot electron dynamics of titanium nitride and gold for plasmonic applications

NASA Astrophysics Data System (ADS)

Doiron, Brock; Li, Yi; Mihai, Andrei P.; Cohen, Lesley F.; Petrov, Peter K.; Alford, Neil M.; Oulton, Rupert F.; Maier, Stefan A.

2017-08-01

With similar optical properties to gold and high thermal stability, titanium nitride continues to prove itself as a promising plasmonic material for high-temperature applications in the visible and near-infrared. In this work, we use transient pump probe differential reflection measurements to compare the electron energy decay channels in titanium nitride and gold thin films. Using an extended two temperature model to incorporate the photoexcited electrons, it is possible to separate the electron-electron and electron-phonon scattering contributions immediately following the arrival of the pump pulse. This model allows for incredibly accurate determination of the internal electronic properties using only optical measurements. As the electronic properties are key in hot electron applications, we show that titanium nitide has substantially longer electron thermalization and electron-phonon scattering times. With this, we were also able to resolve electron thermal conduction in the film using purely optical measurements.

Bandgap engineering of GaN nanowires

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

Ming, Bang-Ming; Yan, Hui; Wang, Ru-Zhi, E-mail: wrz@bjut.edu.cn, E-mail: yamcy@csrc.ac.cn

2016-05-15

Bandgap engineering has been a powerful technique for manipulating the electronic and optical properties of semiconductors. In this work, a systematic investigation of the electronic properties of [0001] GaN nanowires was carried out using the density functional based tight-binding method (DFTB). We studied the effects of geometric structure and uniaxial strain on the electronic properties of GaN nanowires with diameters ranging from 0.8 to 10 nm. Our results show that the band gap of GaN nanowires depends linearly on both the surface to volume ratio (S/V) and tensile strain. The band gap of GaN nanowires increases linearly with S/V, whilemore » it decreases linearly with increasing tensile strain. These linear relationships provide an effect way in designing GaN nanowires for their applications in novel nano-devices.« less

First-principles study of the atomic and electronic properties of (1 0 0) stacking faults in BaSnO3 crystal

NASA Astrophysics Data System (ADS)

Xue, Yuanbin; Wang, Wenyuan; Guo, Yao

2018-02-01

We investigated the atomic and electronic properties of (1 0 0) stacking fault (SF) in undoped and La-doped BaSnO3 by first-principles calculations. It was found that 1/2[1 1 1] (1 0 0) SF is energetically favorable when Ba atoms occupy the interface while 1/2 (1 0 0) [1 0 1] SF becomes the most stable when the SF interface is occupied by Sn atoms. SF influences the distribution of La dopant and the electric properties of the system. In the presence of SF, electronic states near the Fermi level decrease and the bandgap expands by about 0.6 eV. Our results suggest that SF is one of the possible origins for the performance degradation.

Electronic and Transport Properties of LaNi4Sb12 Skutterudite: Modified Becke-Johnson Approach

NASA Astrophysics Data System (ADS)

Bhat, Tahir Mohiuddin; Singh, Srishti; Gupta, Dinesh C.

2018-05-01

We carried out an ab initio study of structural, electronic, thermodynamic, and thermoelectric properties of the lanthanum-filled skutterudite, LaNi4Sb12. Generalized gradient approximation and modified Becke-Johnson potentials were employed for the exchange-correlation potential. The electronic structure calculations display the metallic behavior of the compound. The alloy offers low lattice thermal conductivity along with a high Seebeck coefficient with a value of - 158 (μVK-1) at room temperature. The effect of high pressure and temperature on thermal properties like thermal expansion coefficient, heat capacity, and Grüneisen parameter are also investigated by means of a quasi-harmonic Debye model. The large Seebeck coefficient and high power factor exhibited by LaNi4Sb12 make it an attractive candidate for thermoelectric materials.

Optical properties of an indium doped CdSe nanocrystal: A density functional approach

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

Salini, K.; Mathew, Vincent, E-mail: vincent@cukerala.ac.in; Mathew, Thomas

2016-05-06

We have studied the electronic and optical properties of a CdSe nanocrystal doped with n-type impurity atom. First principle calculations of the CdSe nanocrystal based on the density functional theory (DFT), as implemented in the Vienna Ab Initio Simulation Package (VASP) was used in the calculations. We have introduced a single Indium impurity atom into CdSe nanocrystal with 1.3 nm diameter. Nanocrystal surface dangling bonds are passivated with hydrogen atom. The band-structure, density of states and absorption spectra of the doped and undopted nanocrystals were discussed. Inclusion of the n-type impurity atom introduces an additional electron in conduction band, and significantlymore » alters the electronic and optical properties of undoped CdSe nanocrystal. Indium doped CdSe nannocrystal have potential applications in optoelectronic devices.« less

AB INITIO Molecular Dynamics Simulations on Local Structure and Electronic Properties in Liquid MgxBi1-x Alloys

NASA Astrophysics Data System (ADS)

Hao, Qing-Hai; You, Yu-Wei; Kong, Xiang-Shan; Liu, C. S.

2013-03-01

The microscopic structure and dynamics of liquid MgxBi1-x(x = 0.5, 0.6, 0.7) alloys together with pure liquid Mg and Bi metals were investigated by means of ab initio molecular dynamics simulations. We present results of structure properties including pair correlation function, structural factor, bond-angle distribution function and bond order parameter, and their composition dependence. The dynamical and electronic properties have also been studied. The structure factor and pair correlation function are in agreement with the available experimental data. The calculated bond-angle distribution function and bond order parameter suggest that the stoichiometric composition Mg3Bi2 exhibits a different local structure order compared with other concentrations, which help us understand the appearance of the minimum electronic conductivity at this composition observed in previous experiments.

First-Principle Electronic Properties of Dilute-P GaN(1-x)P(x) Alloy for Visible Light Emitters.

PubMed

Tan, Chee-Keong; Borovac, Damir; Sun, Wei; Tansu, Nelson

2016-04-14

A study on the electronic properties of the dilute-P GaN(1-x)P(x)alloy using First-Principle Density Functional Theory (DFT) calculations is presented. Our results indicate a band gap energy coverage from 3.645 eV to 2.697 eV, with P-content varying from 0% to 12.5% respectively. In addition, through line fitting of calculated and experimental data, a bowing parameter of 9.5 ± 0.5 eV was obtained. The effective masses for electrons and holes are analyzed, as well as the split-off energy parameters where findings indicate minimal interband Auger recombination. The alloy also possesses the direct energy band gap property, indicating its strong potential as a candidate for future photonic device applications.

Screened Hybrid and DFT + U Studies of the Structural, Electronic, and Optical Properties of U3O8

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

Wen, Xiaodong; Martin, Richard L.; Scuseria, Gustavo E.

2012-11-26

A systematic comparison of the structures and electronic and optical properties of U3O8 in the c2mm, P¯62m, and P21/m structures (the α, β, and γ phases, respectively) is performed using density functional theory + U (PBE + U) and the Heyd–Scuseria–Ernzerhof screened hybrid functional (HSE). The relationship between the semiconducting C2mm phase of U3O8 and the high temperature, metallic P¯62m phase is explored in more detail. Our calculated results show that the HSE functional gives a better description of the electronic and optical properties when compared with available experimental data for the α and β phases, but neither approach doesmore » particularly well for the high pressure γ phase.« less

Consequences of plasma oxidation and vacuum annealing on the chemical properties and electron accumulation of In2O3 surfaces

NASA Astrophysics Data System (ADS)

Berthold, Theresa; Rombach, Julius; Stauden, Thomas; Polyakov, Vladimir; Cimalla, Volker; Krischok, Stefan; Bierwagen, Oliver; Himmerlich, Marcel

2016-12-01

The influence of oxygen plasma treatments on the surface chemistry and electronic properties of unintentionally doped and Mg-doped In2O3(111) films grown by plasma-assisted molecular beam epitaxy or metal-organic chemical vapor deposition is studied by photoelectron spectroscopy. We evaluate the impact of semiconductor processing technology relevant treatments by an inductively coupled oxygen plasma on the electronic surface properties. In order to determine the underlying reaction processes and chemical changes during film surface-oxygen plasma interaction and to identify reasons for the induced electron depletion, in situ characterization was performed implementing a dielectric barrier discharge oxygen plasma as well as vacuum annealing. The strong depletion of the initial surface electron accumulation layer is identified to be caused by adsorption of reactive oxygen species, which induce an electron transfer from the semiconductor to localized adsorbate states. The chemical modification is found to be restricted to the topmost surface and adsorbate layers. The change in band bending mainly depends on the amount of attached oxygen adatoms and the film bulk electron concentration as confirmed by calculations of the influence of surface state density on the electron concentration and band edge profile using coupled Schrödinger-Poisson calculations. During plasma oxidation, hydrocarbon surface impurities are effectively removed and surface defect states, attributed to oxygen vacancies, vanish. The recurring surface electron accumulation after subsequent vacuum annealing can be consequently explained by surface oxygen vacancies.

Thermodynamic properties of rhodium at high temperature and pressure by using mean field potential approach

NASA Astrophysics Data System (ADS)

Kumar, Priyank; Bhatt, Nisarg K.; Vyas, Pulastya R.; Gohel, Vinod B.

2016-10-01

The thermophysical properties of rhodium are studied up to melting temperature by incorporating anharmonic effects due to lattice ions and thermally excited electrons. In order to account anharmonic effects due to lattice vibrations, we have employed mean field potential (MFP) approach and for thermally excited electrons Mermin functional. The local form of the pseudopotential with only one effective adjustable parameter rc is used to construct MFP and hence vibrational free energy due to ions - Fion. We have studied equation of state at 300 K and further, to access the applicability of present conjunction scheme, we have also estimated shock-Hugoniot and temperature along principle Hugoniot. We have carried out the study of temperature variation of several thermophysical properties like thermal expansion (βP), enthalpy (EH), specific heats at constant pressure and volume (CP and CV), specific heats due to lattice ions and thermally excited electrons ( and , isothermal and adiabatic bulk moduli (BT and Bs) and thermodynamic Gruneisen parameter (γth) in order to examine the inclusion of anharmonic effects in the present study. The computed results are compared with available experimental results measured by using different methods and previously obtained theoretical results using different theoretical philosophy. Our computed results are in good agreement with experimental findings and for some physical quantities better or comparable with other theoretical results. We conclude that local form of the pseudopotential used accounts s-p-d hybridization properly and found to be transferable at extreme environment without changing the values of the parameter. Thus, even the behavior of transition metals having complexity in electronic structure can be well understood with local pseudopotential without any modification in the potential at extreme environment. Looking to the success of present scheme (MFP + pseudopotential) we would like to extend it further for the study of liquid state properties as well as thermophysical properties of d and f block metals.

Theoretical and experimental investigations of optical, structural and electronic properties of the lower-dimensional hybrid [NH3-(CH2)10-NH3]ZnCl4

NASA Astrophysics Data System (ADS)

El Mrabet, R.; Kassou, S.; Tahiri, O.; Belaaraj, A.; Guionneau, P.

2016-10-01

In the current study, a combination between theoretical and experimental studies has been made for the hybrid perovskite [NH3-(CH2)10-NH3]ZnCl4. The density functional theory (DFT) was performed to investigate structural and electronic properties of the tilted compound. A local approximation (LDA) and semi-local approach (GGA) were employed. The results are obtained using, respectively, the local exchange correlation functional of Perdew-Wang 92 (PW92) and semi local functional of Perdew-Burke-Ernzerhof (PBE). The optimized cell parameters are in good agreement with the experimental results. Electronic properties have been studied through the calculation of band structures and density of state (DOS), while structural properties are investigated by geometry optimization of the cell. Fritz-Haber-Institute (FHI) pseudopotentials were employed to perform all calculations. The optical diffuse reflectance spectra was mesured and applied to deduce the refractive index ( n), the extinction coefficient ( k), the absorption coefficient (α), the real and imaginary dielectric permittivity parts (ɛr,ɛi)) and the optical band gap energy Eg. The optical band gap energy value shows good consistent with that obtained from DFT calculations and reveals the insulating behavior of the material.

Study on optoelectronic properties of Spiro-CN for developing an efficient OLED

NASA Astrophysics Data System (ADS)

Mishra, Ashok Kumar

2018-05-01

There are a class of organic molecules and polymers which exhibit semiconductor behavior because of nearly free conjugate π-electrons. Hopping of these electrons in molecules forms different excited singlet and triplet states named as excitons. Some of these organic molecules can be set to emit photons by triplet-singlet excitonic transition via a process called Thermally Activated Delayed Fluorescence (TADF) which is exploited for designing the Organic Light Emitting diode (OLED.) Spiro-CN (spirobifluorene skeletons) Spiro is one of these reported noble metal-free TADF molecules which offers unique optical and electronic properties arising from the efficient transition and reverse intersystem crossing between the lowest singlet (S) and triplet (T) excited states. Its ability to harvest triplet excitons for fluorescence through facilitated reverse intersystem crossing (T→S) could directly impact their properties and performances, which is attractive for a wide variety of low-cost optoelectronic device. In the present study, the Spiro-CN compounds have been taken up for the investigation of various optoelectronic properties including the thermally activated delayed fluorescence (TADF) by using the Koopmans Method and Density Functional Theory. The present study discusses the utility of the Spiro-CN organic semiconductor as a suitable TADF material essential for developing an efficient Organic Light Emitting Diode (OLED).

Radiation hardness study of semi-insulating GaAs detectors against 5 MeV electrons

NASA Astrophysics Data System (ADS)

Šagátová, A.; Zaťko, B.; Nečas, V.; Sedlačková, K.; Boháček, P.; Fülöp, M.; Pavlovič, M.

2018-01-01

A radiation hardness study of Semi-Insulating (SI) GaAs detectors against 5 MeV electrons is described in this paper. The influence of two parameters, the accumulative absorbed dose (from 1 to 200 kGy) and the applied dose rate (20, 40 or 80 kGy/h), on detector spectrometric properties were studied. The accumulative dose has influenced all evaluated spectrometric properties and also negatively affected the detector CCE (Charge Collection Efficiency). We have observed its systematic reduction from an initial 79% before irradiation down to about 51% at maximum dose of 200 kGy. Relative energy resolution was also influenced by electron irradiation. Its degradation was obvious in the range of doses from 24 up to a maximum dose of 200 kGy, where an increase from 19% up to 31% at 200 V reverse voltage was noticed. On the other hand, a global increase of detection efficiency with accumulative absorbed dose was observed for all samples. Concerning the actual detector degradation we can assume that the tested SI GaAs detectors will be able to operate up to a dose of 300 kGy at least, when irradiated by 5 MeV electrons. The second investigated parameter of irradiation, the dose rate of chosen ranges, did not greatly alter the spectrometric properties of studied detectors.

Electronic structure and physicochemical properties of selected penicillins

NASA Astrophysics Data System (ADS)

Soriano-Correa, Catalina; Ruiz, Juan F. Sánchez; Raya, A.; Esquivel, Rodolfo O.

Traditionally, penicillins have been used as antibacterial agents due to their characteristics and widespread applications with few collateral effects, which have motivated several theoretical and experimental studies. Despite the latter, their mechanism of biological action has not been completely elucidated. We present a theoretical study at the Hartree-Fock and density functional theory (DFT) levels of theory of a selected group of penicillins such as the penicillin-G, amoxicillin, ampicillin, dicloxacillin, and carbenicillin molecules, to systematically determine the electron structure of full ?-lactam antibiotics. Our results allow us to analyze the electronic properties of the pharmacophore group, the aminoacyl side-chain, and the influence of the substituents (R and X) attached to the aminoacyl side-chain at 6? (in contrast with previous studies focused at the 3? substituents), and to corroborate the results of previous studies performed at the semiempirical level, solely on the ?-lactam ring of penicillins. Besides, several density descriptors are determined with the purpose of analyzing their link to the antibacterial activity of these penicillin compounds. Our results for the atomic charges (fitted to the electrostatic potential), the bond orders, and several global reactivity descriptors, such as the dipole moments, ionization potential, hardness, and the electrophilicity index, led us to characterize: the active sites, the effect of the electron-attracting substituent properties and their physicochemical features, which altogether, might be important to understand the biological activity of these type of molecules.

Effect of etching time on morphological, optical, and electronic properties of silicon nanowires.

PubMed

Nafie, Nesma; Lachiheb, Manel Abouda; Bouaicha, Mongi

2012-07-16

Owing to their interesting electronic, mechanical, optical, and transport properties, silicon nanowires (SiNWs) have attracted much attention, giving opportunities to several potential applications in nanoscale electronic, optoelectronic devices, and silicon solar cells. For photovoltaic application, a superficial film of SiNWs could be used as an efficient antireflection coating. In this work we investigate the morphological, optical, and electronic properties of SiNWs fabricated at different etching times. Characterizations of the formed SiNWs films were performed using a scanning electron microscope, ultraviolet-visible-near-infrared spectroscopy, and light-beam-induced-current technique. The latter technique was used to determine the effective diffusion length in SiNWs films. From these investigations, we deduce that the homogeneity of the SiNWs film plays a key role on the electronic properties.

Point defects in Cd(Zn)Te and TlBr: Theory

NASA Astrophysics Data System (ADS)

Lordi, Vincenzo

2013-09-01

The effects of various crystal defects on the performances of CdTe, CdZnxTe (CZT), and TlBr for room-temperature high-energy radiation detection are examined using first-principles theoretical methods. The predictive, parameter-free, atomistic approaches used provide fundamental understanding of defect properties that are difficult to measure and also allow rapid screening of possibilities for material engineering, such as optimal doping and annealing conditions. Several recent examples from the author's work are reviewed, including: (i) accurate calculations of the thermodynamic and electronic properties of native point defects and point defect complexes in CdTe and CZT; (ii) the effects of Zn alloying on the native point defect properties in CZT; (iii) point defect diffusion and binding leading to Te clustering in Cd(Zn)Te; (iv) the profound effect of native point defects—principally vacancies—on the intrinsic material properties of TlBr, particularly its electronic and ionic conductivity; and (v) a study on doping TlBr to independently control the electronic and ionic conductivity.

Structural and optical properties of electron-beam-evaporated ZnSe 1- x Te x Ternary compounds with various Te contents

NASA Astrophysics Data System (ADS)

Suthagar, J.; Suthan Kissinger, N. J.; Sharli Nath, G. M.; Perumal, K.

2014-01-01

ZnSe1- x Te x films with different tellurium (Te) contents were deposited by using an electron beam (EB) evaporation technique onto glass substrates for applications to optoelectronic devices. The structural and the optical properties of the ZnSe1- x Te x films were studied in the present work. The host material ZnSe1- x Te x , were prepared by using the physical vapor deposition method of the electron beam evaporation technique (PVD: EBE) under a pressure of 1 × 10-5 mbar. The X-ray diffractogram indicated that these alloy films had cubic structure with a strong preferential orientation of the crystallites along the (1 1 1) direction. The optical properties showed that the band gap (E g ) values varied from 2.73 to 2.41 eV as the tellurium content varied from 0.2 to 0.8. Thus the material properties can be altered and excellently controlled by controlling the system composition x.

Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods

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

Jezierski, Andrzej, E-mail: andrzej.jezierski@ifmpan.poznan.pl; Szytuła, Andrzej

2016-02-15

The electronic structures and thermodynamic properties of LaPtIn and CePtIn are studied by means of ab-initio full-relativistic full-potential local orbital basis (FPLO) method within densities functional (DFT) methodologies. We have also examined the influence of hydrogen on the electronic structure and stability of CePtInH and LaPtInH systems. The positions of the hydrogen atoms have been found from the minimum of the total energy. Our calculations have shown that band structure and topology of the Fermi surfaces changed significantly during the hydrogenation. The thermodynamic properties (bulk modulus, Debye temperatures, constant pressure heat capacity) calculated in quasi-harmonic Debye-Grüneisen model are in amore » good agreement with the experimental data. We have applied different methods of the calculation of the equation of states (EOS) (Murnaghan, Birch-Murnaghan, Poirier–Tarantola, Vinet). The thermodynamic properties are presented for the pressure 0« less

Fluorination of Metal Phthalocyanines: Single-Crystal Growth, Efficient N-Channel Organic Field-Effect Transistors, and Structure-Property Relationships

PubMed Central

Jiang, Hui; Ye, Jun; Hu, Peng; Wei, Fengxia; Du, Kezhao; Wang, Ning; Ba, Te; Feng, Shuanglong; Kloc, Christian

2014-01-01

The fluorination of p-type metal phthalocyanines produces n-type semiconductors, allowing the design of organic electronic circuits that contain inexpensive heterojunctions made from chemically and thermally stable p- and n-type organic semiconductors. For the evaluation of close to intrinsic transport properties, high-quality centimeter-sized single crystals of F16CuPc, F16CoPc and F16ZnPc have been grown. New crystal structures of F16CuPc, F16CoPc and F16ZnPc have been determined. Organic single-crystal field-effect transistors have been fabricated to study the effects of the central metal atom on their charge transport properties. The F16ZnPc has the highest electron mobility (~1.1 cm2 V−1 s−1). Theoretical calculations indicate that the crystal structure and electronic structure of the central metal atom determine the transport properties of fluorinated metal phthalocyanines. PMID:25524460

Electronic, structural and chemical properties of GaAs/ZnSe heterovalent interfaces as dependent on MBE growth conditions and ex situ annealing

NASA Astrophysics Data System (ADS)

Komissarova, T. A.; Lebedev, M. V.; Sorokin, S. V.; Klimko, G. V.; Sedova, I. V.; Gronin, S. V.; Komissarov, K. A.; Calvet, W.; Drozdov, M. N.; Ivanov, S. V.

2017-04-01

A study of electronic, structural and chemical properties of GaAs/ZnSe heterovalent interfaces (HI) in dependence on molecular beam epitaxy (MBE) growth conditions and post-growth annealing was performed. Initial GaAs surface reconstructions ((2 × 4)As or c(4 × 4)As) and ZnSe growth mode (MBE or migration-enhanced epitaxy (MEE)) were varied for different undoped and n-doped heterovalent structures. Although all the structures have low extended defect density (less than 106 cm-2) and rather small (less than 5 nm) atomic interdiffusion at the HI, the structural, chemical and electronic properties of the near-interface area (short-distance interdiffusion effects, dominant chemical bonds, and valence band offset values) as well as electrical properties of the n-GaAs/n-ZnSe heterovalent structures were found to be influenced strongly by the MBE growth conditions and post-growth annealing.

Geometries and focal properties of two electron-lens systems useful in low-energy electron or ion scattering

NASA Technical Reports Server (NTRS)

Chutjian, A.

1979-01-01

Geometries and focal properties are given for two types of electron-lens system commonly needed in electron scattering. One is an electron gun that focuses electrons from a thermionic emitter onto a fixed point (target) over a wide range of final energies. The other is an electron analyzer system that focuses scattered electrons of variable energy onto a fixed position (e.g., the entrance plane of an analyzer) at fixed energy with a zero final beam angle. Analyzer-system focusing properties are given for superelastically, elastically, and inelastically scattered electrons. Computer calculations incorporating recent accurate tube-lens focal properties are used to compute lens voltages, locations and diameters of all pupils and windows, filling factors, and asymptotic rays throughout each lens system. Focus voltages as a function of electron energy and energy change are given, and limits of operation of each system discussed. Both lens systems have been in routine use for several years, and good agreement has been consistently found between calculated and operating lens voltages.

Effect of Al-doped YCrO3 on structural, electronic and magnetic properties

NASA Astrophysics Data System (ADS)

Durán, A.; Verdín, E.; Conde, A.; Escamilla, R.

2018-05-01

Structural, dielectric and magnetic properties were investigated in the YCr1-xAlxO3 with 0 < x < 0.5 compositions. XRD and XPS studies show that the partial substitution of the Al3+ ion decreases the cell volume of the orthorhombic structure without changes in the oxidation state of the Cr3+ ions. We discuss two mechanisms that could have a significant influence on the magnetic properties. The first is related to local deformation occurring for x < 0.1 of Al content and the second is related to change of the electronic structure. The local deformation is controlled by the inclination of the octahedrons and the octahedral distortion having a strong effect on the TN and the coercive field at low Al concentrations. On the other hand, the decreasing of the magnetization values (Mr and Hc) is ascribed to changes in the electronic structure, which is confirmed by a decreasing of the contribution of Cr 3d states at Fermi level due to increasing Al3+ content. Thus, we analyzed and discussed that both mechanisms influence the electronic properties of the YCr1-xAlxO3 solid solution.

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.

First-principle study of structural, electronic and magnetic properties of (FeC)n (n = 1-8) and (FeC)8TM (TM = V, Cr, Mn and Co) clusters.

PubMed

Li, Cheng-Gang; Zhang, Jie; Zhang, Wu-Qin; Tang, Ya-Nan; Ren, Bao-Zeng; Hu, Yan-Fei

2017-12-13

The structural, electronic and magnetic properties of the (FeC) n (n = 1-8) clusters are studied using the unbiased CALYPSO structure search method and density functional theory. A combination of the PBE functional and 6-311 + G* basis set is used for determining global minima on potential energy surfaces of (FeC) n clusters. Relatively stabilities are analyzed via computing their binding energies, second order difference and HOMO-LUMO gaps. In addition, the origin of magnetic properties, spin density and density of states are discussed in detail, respectively. At last, based on the same computational method, the structures, magnetic properties and density of states are systemically investigated for the 3d (V, Cr, Mn and Co) atom doped (FeC) 8 cluster.

Effect of fat types on the structural and textural properties of dough and semi-sweet biscuit.

PubMed

Mamat, Hasmadi; Hill, Sandra E

2014-09-01

Fat is an important ingredient in baking products and it plays many roles in providing desirable textural properties of baking products, particularly biscuit. In this study, the effect of fat types on dough rheological properties and quality of semi-sweet biscuit (rich tea type) were investigated using various techniques. Texture profile and extensibility analysis were used to study the dough rheology, while three-point bend test and scanning electron microscopy were used to analyse the textural characteristics of final product. TPA results showed that the type of fat significantly influenced dough textural properties. Biscuit produced with higher solid fat oil showed higher breaking force but this was not significantly different when evaluated by sensory panel. Scanning electron microscopy showed that biscuit produced with palm mid-fraction had an open internal microstructure and heterogeneous air cells as compared to other samples.

Field electron emission from diamond and related films synthesized by plasma enhanced chemical vapor deposition

NASA Astrophysics Data System (ADS)

Lu, Xianfeng

The focus of this thesis is the study of the field electron emission (FEE) of diamond and related films synthesized by plasma enhanced chemical vapor deposition. The diamond and related films with different morphologies and compositions were prepared in a microwave plasma-enhanced chemical vapor deposition (CVD) reactor and a hot filament CVD reactor. Various analytical techniques including scanning electron microscopy (SEM), atomic force microscopy (AFM), and Raman spectroscopy were employed to characterize the surface morphology and chemical composition. The influence of surface morphology on the field electron emission property of diamond films was studied. The emission current of well-oriented microcrystalline diamond films is relatively small compared to that of randomly oriented microcrystalline diamond films. Meanwhile, the nanocrystalline diamond film has demonstrated a larger emission current than microcrystalline diamond films. The nanocone structure significantly improves the electron emission current of diamond films due to its strong field enhancement effect. The sp2 phase concentration also has significant influence on the field electron emission property of diamond films. For the diamond films synthesized by gas mixture of hydrogen and methane, their field electron emission properties were enhanced with the increase of methane concentration. The field electron emission enhancement was attributed to the increase of sp2 phase concentration, which increases the electrical conductivity of diamond films. For the diamond films synthesized through graphite etching, the growth rate and nucleation density of diamond films increase significantly with decreasing hydrogen flow rate. The field electron emission properties of the diamond films were also enhanced with the decrease of hydrogen flow rate. The field electron emission enhancement can be also attributed to the increase of the sp 2 phase concentration. In addition, the deviation of the experimental Fowler-Nordheim (F-N) plot from a straight line was observed for graphitic nanocone films. The deviation can be mainly attributed to the nonuniform field enhancement factor of the graphitic nanocones. In low macroscopic electric field regions, electrons are emitted mainly from nanocone or nanocones with the largest field enhancement factor, which corresponds to the smallest slope magnitude. With the increase of electric field, nanocones with small field enhancement factors also contribute to the emission current, which results in a reduced average field enhancement factor and therefore a large slope magnitude.

A superconducting battery material: Lithium gold boride (LiAu3B)

NASA Astrophysics Data System (ADS)

Aydin, Sezgin; Şimşek, Mehmet

2018-04-01

The superconducting and potential cathode material properties of ternary boride of LiAu3B have been investigated by density functional first principles. The Li-concentration effects on the actual electronic and structural properties, namely the properties of LixAu9B3 (x = 0, 1, 2) sub-systems are studied. It is remarkably shown that the existence of Li-atoms has no considerable effect on the structural properties of Au-B skeleton in LiAu3B. Then, it can be offered as a potential cathode material for Li-ion batteries with the very small volume deviation of 0.42%, and the suitable average open circuit voltage of ∼1.30 V. Furthermore, the vibrational and superconducting properties such as electron-phonon coupling constant (λ) and critical temperature (Tc) of LiAu3B are studied. The calculated results suggest that LiAu3B should be a superconductor with Tc ∼5.8 K, also.

Molecular self-assembly approaches for supramolecular electronic and organic electronic devices

NASA Astrophysics Data System (ADS)

Yip, Hin-Lap

Molecular self-assembly represents an efficient bottom-up strategy to generate structurally well-defined aggregates of semiconducting pi-conjugated materials. The capability of tuning the chemical structures, intermolecular interactions and nanostructures through molecular engineering and novel materials processing renders it possible to tailor a large number of unprecedented properties such as charge transport, energy transfer and light harvesting. This approach does not only benefit traditional electronic devices based on bulk materials, but also generate a new research area so called "supramolecular electronics" in which electronic devices are built up with individual supramolecular nanostructures with size in the sub-hundred nanometers range. My work combined molecular self-assembly together with several novel materials processing techniques to control the nucleation and growth of organic semiconducting nanostructures from different type of pi-conjugated materials. By tailoring the interactions between the molecules using hydrogen bonds and pi-pi stacking, semiconducting nanoplatelets and nanowires with tunable sizes can be fabricated in solution. These supramolecular nanostructures were further patterned and aligned on solid substrates through printing and chemical templating methods. The capability to control the different hierarchies of organization on surface provides an important platform to study their structural-induced electronic properties. In addition to using molecular self-assembly to create different organic nanostructures, functional self-assembled monolayer (SAM) formed by spontaneous chemisorption on surfaces was used to tune the interfacial property in organic solar cells. Devices showed dramatically improved performance when appropriate SAMs were applied to optimize the contact property for efficiency charge collection.

Study on processing immiscible materials in zero gravity

NASA Technical Reports Server (NTRS)

Reger, J. L.; Mendelson, R. A.

1975-01-01

An experimental investigation was conducted to evaluate mixing immiscible metal combinations under several process conditions. Under one-gravity, these included thermal processing, thermal plus electromagnetic mixing, and thermal plus acoustic mixing. The same process methods were applied during free fall on the MSFC drop tower facility. The design is included of drop tower apparatus to provide the electromagnetic and acoustic mixing equipment, and a thermal model was prepared to design the specimen and cooling procedure. Materials systems studied were Ca-La, Cd-Ga and Al-Bi; evaluation of the processed samples included the morphology and electronic property measurements. The morphology was developed using optical and scanning electron microscopy and microprobe analyses. Electronic property characterization of the superconducting transition temperatures were made using an impedance change-tuned coil method.

Electronic and optical properties of Fe2SiO4 under pressure effect: ab initio study

NASA Astrophysics Data System (ADS)

Xiao, Lingping; Li, Xiaobin; Yang, Xue

2018-05-01

We report first-principles studies the structural, electronic, and optical properties of the Fe2SiO4 fayalite in orthorhombic structure, including pressure dependence of structural parameters, band structures, density of states, and optical constants up to 30 GPa. The calculated results indicate that the linear compressibility along b axis is significantly higher than a and c axes, which is in agreement with earlier work. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of Fe2SiO4 fayalite up to 30 GPa were presented. Moreover, the evolution of the dielectric function, absorption coefficient (α(ω)), reflectivity (R(ω)), and the real part of the refractive index (n(ω)) at high pressure are also presented.

Strong interplay between structure and electronic properties in CuIn(S,Se){2}: a first-principles study.

PubMed

Vidal, Julien; Botti, Silvana; Olsson, Pär; Guillemoles, Jean-François; Reining, Lucia

2010-02-05

We present a first-principles study of the electronic properties of CuIn(S,Se){2} (CIS) using state-of-the-art self-consistent GW and hybrid functionals. The calculated band gap depends strongly on the anion displacement u, an internal structural parameter that measures lattice distortion. This contrasts with the observed stability of the band gap of CIS solar panels under operating conditions, where a relatively large dispersion of values for u occurs. We solve this apparent paradox considering the coupled effect on the band gap of copper vacancies and lattice distortions. The correct treatment of d electrons in these materials requires going beyond density functional theory, and GW self-consistency is critical to evaluate the quasiparticle gap and the valence band maximum.

Electronic properties of GeTe and Ag- or Sb-substituted GeTe studied by low-temperature Te 125 NMR

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

Cui, J.; Levin, E. M.; Lee, Y.

We have carried out 125Te nuclear magnetic resonance (NMR) in a wide temperature range of 1.5–300 K to investigate the electronic properties of Ge 50 Te 50, Ag 2 Ge 48Te 50 , and Sb 2 Ge 48 Te 50 from a microscopic point of view. From the temperature dependence of the NMR shift (K) and nuclear spin lattice relaxation rate (1/T 1), we found that two bands contribute to the physical properties of the materials. One band overlaps the Fermi level providing the metallic state where no strong electron correlations are revealed by Korringa analysis. The other band ismore » separated from the Fermi level by an energy gap of E g/k B ~67 K, which gives rise to semiconductorlike properties. First-principles calculation reveals that the metallic band originates from the Ge vacancy while the semiconductorlike band is related to the fine structure of the density of states near the Fermi level. We find low-temperature Te125 NMR data for the materials studied here clearly show that Ag substitution increases hole concentration while Sb substitution decreases it.« less

Electronic properties of GeTe and Ag- or Sb-substituted GeTe studied by low-temperature Te 125 NMR

DOE PAGES

Cui, J.; Levin, E. M.; Lee, Y.; ...

2016-08-18

We have carried out 125Te nuclear magnetic resonance (NMR) in a wide temperature range of 1.5–300 K to investigate the electronic properties of Ge 50 Te 50, Ag 2 Ge 48Te 50 , and Sb 2 Ge 48 Te 50 from a microscopic point of view. From the temperature dependence of the NMR shift (K) and nuclear spin lattice relaxation rate (1/T 1), we found that two bands contribute to the physical properties of the materials. One band overlaps the Fermi level providing the metallic state where no strong electron correlations are revealed by Korringa analysis. The other band ismore » separated from the Fermi level by an energy gap of E g/k B ~67 K, which gives rise to semiconductorlike properties. First-principles calculation reveals that the metallic band originates from the Ge vacancy while the semiconductorlike band is related to the fine structure of the density of states near the Fermi level. We find low-temperature Te125 NMR data for the materials studied here clearly show that Ag substitution increases hole concentration while Sb substitution decreases it.« less

Magnetotransport Properties of Graphene Nanoribbons with Zigzag Edges

NASA Astrophysics Data System (ADS)

Wu, Shuang; Liu, Bing; Shen, Cheng; Li, Si; Huang, Xiaochun; Lu, Xiaobo; Chen, Peng; Wang, Guole; Wang, Duoming; Liao, Mengzhou; Zhang, Jing; Zhang, Tingting; Wang, Shuopei; Yang, Wei; Yang, Rong; Shi, Dongxia; Watanabe, Kenji; Taniguchi, Takashi; Yao, Yugui; Wang, Weihua; Zhang, Guangyu

2018-05-01

The determination of the electronic structure by edge geometry is unique to graphene. In theory, an evanescent nonchiral edge state is predicted at the zigzag edges of graphene. Up to now, the approach used to study zigzag-edged graphene has mostly been limited to scanning tunneling microscopy. The transport properties have not been revealed. Recent advances in hydrogen plasma-assisted "top-down" fabrication of zigzag-edged graphene nanoribbons (Z-GNRs) have allowed us to investigate edge-related transport properties. In this Letter, we report the magnetotransport properties of Z-GNRs down to ˜70 nm wide on an h -BN substrate. In the quantum Hall effect regime, a prominent conductance peak is observed at Landau ν =0 , which is absent in GNRs with nonzigzag edges. The conductance peak persists under perpendicular magnetic fields and low temperatures. At a zero magnetic field, a nonlocal voltage signal, evidenced by edge conduction, is detected. These prominent transport features are closely related to the observable density of states at the hydrogen-etched zigzag edge of graphene probed by scanning tunneling spectroscopy, which qualitatively matches the theoretically predicted electronic structure for zigzag-edged graphene. Our study gives important insights for the design of new edge-related electronic devices.

Study on thermal properties and crystallization behavior of electron beam irradiated ethylene vinyl acetate (EVA)/waste tyre dust (WTD) blends in the presence of polyethylene graft maleic anhydride (PEgMAH)

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

Ramli, Syuhada; Ahmad, S. H.; Ratnam, C. T.

2013-11-27

The aim of this article is to show the effects of the electron beam irradiation dose and presence of a compatibiliser on the thermal properties and crystallinity of EVA/WTD blends. The purpose of applying electron beam radiation with doses range 50 to 200 kGy and adding a compatibiliser was to enhance the compatibility of the studied blends and at the same time to investigate the possibility of using this technique in the process of recycling polymeric materials. As the compatibilisers, the polyethylene grafted maleic anhydride (PEgMAH) was utilized, they were added at the amounts of 1-5 phr respectively. The enhancementmore » of thermal properties was accompanied by the following effects, discussed in this article: i) an irradiated EVA/WTD blend at 200kGy was found to improve the thermal properties of EVA, ii) the addition of PEgMAH in EVA/WTD blends and the subsequent irradiation allowed prevention of degradation mechanism. iii) the ΔH{sub f} and crystallinity percentage decrease at higher PEgMAH content.« less

Electronic and optical properties of RESn{sub 3} (RE=Pr & Nd) intermetallics: A first principles study

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

Pagare, G., E-mail: gita-pagare@yahoo.co.in; Abraham, Jisha A.; Department of Physics, National Defence Academy, Pune-411023

2015-06-24

A theoretical study of structural, electronic and optical properties of RESn{sub 3} (RE = Pr & Nd) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out within the PBE-GGA and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and the calculated lattice parameters show well agreement with the experimental results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. The linearmore » optical response of these compounds are also studied and the higher value of static dielectric constant shows the possibility to use them as good dielectric materials.« less

A comparative study of the structures and electronic properties of graphene fragments: A DFT and MP2 survey

NASA Astrophysics Data System (ADS)

de Carvalho, E. F. V.; Lopez-Castillo, A.; Roberto-Neto, O.

2018-01-01

Graphene can be viewed as sheet of benzene rings fused together forming a variety of structures including the trioxotriangulenes (TOTs) which is a class of organic molecules with electro-active properties. In order to clarify such properties, structures and electronic properties of the graphene fragments phenalenyl, triangulene, 6-oxophenalenoxyl, and X3TOT (X = H, F, Cl) are computed. Validation of the methodologies are carried out using the density functionals B3LYP, M06-2X, B2PLYP-D, and the MP2 theory, giving equilibrium geometries of benzene, naphthalene, and anthracene with mean unsigned error (MUE) of only 0.003, 0.007, 0.004, and 0.007 Å, respectively in relation to experiment.

Lattice stability and thermal properties of Fe2VAl and Fe2TiSn Heusler compounds

NASA Astrophysics Data System (ADS)

Shastri, Shivprasad S.; Pandey, Sudhir K.

2018-04-01

Fe2VAl and Fe2TiSn are two full-Heusler compounds with non-magnetic ground states. They have application as potential thermoelectric materials. Along with first-principles electronic structure calculations, phonon calculation is one of the important tools in condensed matter physics and material science. Phonon calculations are important in understanding mechanical properties, thermal properties and phase transitions of periodic solids. A combination of electronic structure code and phonon calculation code - phonopy is employed in this work. The vibrational spectra, phonon DOS and thermal properties are studied for these two Heusler compounds. Two compounds are found to be dynamically stable with absence of negative frequencies (energy) in the phonon band structure.

Tunable electronic properties of CdS nanoribbons by edge effects

NASA Astrophysics Data System (ADS)

Ma, Ruican; Zhao, Hui; Wang, Yaping; Ji, Weixiao; Li, Ping

2017-08-01

Based on first-principles calculations, the electronic properties of Cadmium Sulfide nanoribbons (CdSNRs) have been studied with both zigzag (Z-CdSNRs) and armchair shaped edges (A-CdSNRs). For Z-CdSNRs, the structures with both edges decorated by H or F atoms show half-metallic or semiconducting properties, respectively. Only S-dominated edge decorated by H/F atoms, Z-CdSNRs show metallic properties. Only Cd-dominated edge is hydrogenated, Z-CdSNRs can be observed from a metallic to half metallic transition. But instead of fluorinated, the structures show the metallic properties. However, either edge or both edges are hydrogenated or fluorinated, A-CdSNRs exhibit semiconducting properties, and their band gap decreases monotonically with increasing ribbons width (n). When a stress is applied on the half-hydrogenated A-CdSNRs, their band gap displays a steady decrease trend. Moreover, A-CdSNRs are more stable than Z-CdSNRs, while the hydrogenated systems are more stable than fluorinated systems. The results show that different structures of CdSNRs decorated with the different edges can play different nature as semiconducting - half-metallic - metallic properties. The research has important theoretical significance for the electronic design and assembly of CdSNRs structures, and provides a new perspective for the potential application of CdSNRs in nanoelectronics.

Predictions of thermomagnetic properties of Laves phase compounds: TbAl2, GdAl2 and SmAl2 performed with ATOMIC MATTERS MFA computation system

NASA Astrophysics Data System (ADS)

Michalski, Rafał; Zygadło, Jakub

2018-04-01

Recent calculations of properties of TbAl2 GdAl2 and SmAl2 single crystals, performed with our new computation system called ATOMIC MATTERS MFA are presented. We applied localized electron approach to describe the thermal evolution of Fine Electronic Structure of Tb3+, Gd3+ and Sm3+ ions over a wide temperature range and estimate Magnetocaloric Effect (MCE). Thermomagnetic properties of TbAl2, GdAl2 and SmAl2 were calculated based on the fine electronic structure of the 4f8, 4f7 and 4f5 electronic configuration of the Tb3+ and Gd3+ and Sm3+ ions, respectively. Our calculations yielded: magnetic moment value and direction; single-crystalline magnetization curves in zero field and in external magnetic field applied in various directions m(T,Bext); the 4f-electronic components of specific heat c4f(T,Bext); and temperature dependence of the magnetic entropy and isothermal entropy change with external magnetic field - ΔS(T,Bext). The cubic universal CEF parameters values used for all CEF calculations was taken from literature and recalculated for universal cubic parameters set for the RAl2 series: A4 = +7.164 Ka04 and A6 = -1.038 Ka06. Magnetic properties were found to be anisotropic due to cubic Laves phase C15 crystal structure symmetry. These studies reveal the importance of multipolar charge interactions when describing thermomagnetic properties of real 4f electronic systems and the effectiveness of an applied self-consistent molecular field in calculations for magnetic phase transition simulation.

Nitrogen termination of single crystal (100) diamond surface by radio frequency N{sub 2} plasma process: An in-situ x-ray photoemission spectroscopy and secondary electron emission studies

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

Chandran, Maneesh, E-mail: maneesh@tx.technion.ac.il, E-mail: choffman@tx.technion.ac.il; Shasha, Michal; Michaelson, Shaul

2015-09-14

In this letter, we report the electronic and chemical properties of nitrogen terminated (N-terminated) single crystal (100) diamond surface, which is a promising candidate for shallow NV{sup −} centers. N-termination is realized by an indirect RF nitrogen plasma process without inducing a large density of surface defects. Thermal stability and electronic property of N-terminated diamond surface are systematically investigated under well-controlled conditions by in-situ x-ray photoelectron spectroscopy and secondary electron emission. An increase in the low energy cut-off of the secondary electron energy distribution curve (EDC), with respect to a bare diamond surface, indicates a positive electron affinity of themore » N-terminated diamond. Exposure to atomic hydrogen results in reorganization of N-terminated diamond to H-terminated diamond, which exhibited a negative electron affinity surface. The change in intensity and spectral features of the secondary electron EDC of the N-terminated diamond is discussed.« less

Influence of electron beam irradiation on nonlinear optical properties of Al doped ZnO thin films for optoelectronic device applications in the cw laser regime

NASA Astrophysics Data System (ADS)

Antony, Albin; Pramodini, S.; Poornesh, P.; Kityk, I. V.; Fedorchuk, A. O.; Sanjeev, Ganesh

2016-12-01

We present the studies on third-order nonlinear optical properties of Al doped ZnO thin films irradiated with electron beam at different dose rate. Al doped ZnO thin films were deposited on a glass substrate by spray pyrolysis deposition technique. The thin films were irradiated using the 8 MeV electron beam from microtron ranging from 1 kG y to 5 kG y. Nonlinear optical studies were carried out by employing the single beam Z-scan technique to determine the sign and magnitude of absorptive and refractive nonlinearities of the irradiated thin films. Continuous wave He-Ne laser operating at 633 nm was used as source of excitation. The open aperture Z-scan measurements indicated the sample displays reverse saturable absorption (RSA) process. The negative sign of the nonlinear refractive index n2 was noted from the closed aperture Z-scan measurements indicates, the films exhibit self-defocusing property due to thermal nonlinearity. The third-order nonlinear optical susceptibility χ(3) varies from 8.17 × 10-5 esu to 1.39 × 10-3 esu with increase in electron beam irradiation. The present study reveals that the irradiation of electron beam leads to significant changes in the third-order optical nonlinearity. Al doped ZnO displays good optical power handling capability with optical clamping of about ∼5 mW. The irradiation study endorses that the Al doped ZnO under investigation is a promising candidate photonic device applications such as all-optical power limiting.

Growth and Characterisation of GaAs/AlGaAs Core-shell Nanowires for Optoelectronic Device Applications

NASA Astrophysics Data System (ADS)

Jiang, Nian

III-V semiconductor nanowires have been investigated as key components for future electronic and optoelectronic devices and systems due to their direct band gap and high electron mobility. Amongst the III-V semiconductors, the planar GaAs material system has been extensively studied and used in industries. Accordingly, GaAs nanowires are the prime candidates for nano-scale devices. However, the electronic performance of GaAs nanowires has yet to match that of state-of-the-art planar GaAs devices. The present deficiency of GaAs nanowires is typically attributed to the large surface-to- volume ratio and the tendency for non-radiative recombination centres to form at the surface. The favoured solution of this problem is by coating GaAs nanowires with AlGaAs shells, which replaces the GaAs surface with GaAs/AlGaAs interface. This thesis presents a systematic study of GaAs/AlGaAs core-shell nanowires grown by metal organic chemical vapour deposition (MOCVD), including understanding the growth, and characterisation of their structural and optical properties. The structures of the nanowires were mainly studied by scanning electron microscopy and transmis- sion electron microscopy (TEM). A procedure of microtomy was developed to prepare the cross-sectional samples for the TEM studies. The optical properties were charac- terised by photoluminescence (PL) spectroscopy. Carrier lifetimes were measured by time-resolved PL. The growth of AlGaAs shell was optimised to obtain the best optical properties, e.g. the strongest PL emission and the longest minority carrier lifetimes. (Abstract shortened by ProQuest.).

Electromigration and the structure of metallic nanocontacts

NASA Astrophysics Data System (ADS)

Hoffmann-Vogel, R.

2017-09-01

This article reviews efforts to structurally characterize metallic nanocontacts. While the electronic characterization of such junctions is relatively straight forward, usually it is technically challenging to study the nanocontact's structure at small length scales. However, knowing that the structure is the basis for understanding the electronic properties of the nanocontact, for example, it is necessary to explain the electronic properties by calculations based on structural models. Besides using a gate electrode, controlling the structure is an important way of understanding how the electronic transport properties can be influenced. A key to make structural information directly accessible is to choose a fabrication method that is adapted to the structural characterization method. Special emphasis is given to transmission electron microscopy fabrication and to thermally assisted electromigration methods due to their potential for obtaining information on both electrodes of the forming nanocontact. Controlled electromigration aims at studying the contact at constant temperature of the contact during electromigration compared to studies at constant temperature of the environment as done previously. We review efforts to calculate electromigration forces. We describe how hot spots are formed during electromigration. We summarize implications for the structure obtained from studies of the ballistic transport regime, tunneling, and Coulomb-blockade. We review the structure of the nanocontacts known from direct structural characterization. Single-crystalline wires allow suppressing grain boundary electromigration. In thin films, the substrate plays an important role in influencing the defect and temperature distribution. Hot-spot formation and recrystallization are observed. We add information on the local temperature and current density and on alloys important for microelectronic interconnects.

Electronic transport properties of 4f shell elements of liquid metal using hard sphere Yukawa system

NASA Astrophysics Data System (ADS)

Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

2018-04-01

The electronic transport properties are analyzed for 4f shell elements of liquid metals. To examine the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q), we used our own parameter free model potential with the Hard Sphere Yukawa (HSY) reference system. The screening effect on aforesaid properties has been examined by using different screening functions like Hartree (H), Taylor (T) and Sarkar (S). The correlations of our resultsand other data with available experimental values are intensely promising. Also, we conclude that our newly constructed parameter free model potential is capable of explaining the above mentioned electronic transport properties.

The electronic properties of SWNTs intercalated by electron acceptors

NASA Astrophysics Data System (ADS)

Chernysheva, M. V.; Kiseleva, E. A.; Verbitskii, N. I.; Eliseev, A. A.; Lukashin, A. V.; Tretyakov, Yu. D.; Savilov, S. V.; Kiselev, N. A.; Zhigalina, O. M.; Kumskov, A. S.; Krestinin, A. V.; Hutchison, J. L.

2008-05-01

Here we report synthesis of Chal@SWNT nanocomposites (where Chal=S, Se and Te) and the impact of the intercalated electron-acceptor compounds on the electronic properties of SWNTs. The chalcogens were introduced to the channels of single-walled carbon nanotubes by molten media technique via impregnation of pre-opened SWNTs with melted guest compounds in vacuum. HRTEM imaging confirms the filling of nanotube channels by continuous nanostructures of corresponding chalcogens. The strong influence of incorporated matter on the electronic properties of the SWNTs was detected by Raman spectroscopy.

Fabrication of ZnS nanoparticle chains on a protein template

PubMed Central

Hulleman, J.; Kim, S. M.; Tumkur, T.; Rochet, J.-C.; Stach, E.; Stanciu, L.

2011-01-01

In the present study, we have exploited the properties of a fibrillar protein for the template synthesis of zinc sulfide (ZnS) nanoparticle chains. The diameter of the ZnS nanoparticle chains was tuned in range of ~30 to ~165 nm by varying the process variables. The nanoparticle chains were characterized by field emission scanning electron microscopy, UV–Visible spectroscopy, transmission electron microscopy, electron energy loss spectroscopy, and high-resolution transmission electron microscopy. The effect of incubation temperature on the morphology of the nanoparticle chains was also studied. PMID:21804765

Acceleration of electron bunches by intense laser pulse in vacuum

NASA Astrophysics Data System (ADS)

Hua, J. F.; Ho, Y. K.; Lin, Y. Z.; Cao, N.

2003-08-01

This paper addresses the output characteristics of real electron bunches accelerated with ultra-intense laser pulse in vacuum by the capture & acceleration scenario (CAS) scheme (see, e.g., Phys. Rev. E66 (2002) 066501). Normally, the size of an electron bunch is much larger than that of a tightly focused and compressed laser pulse. We examine in detail the features of the intersection region, the distribution of electrons which can experience an intense laser field and be accelerated to high energy. Furthermore, the output properties of the accelerated CAS electrons, such as the energy spectra, the angular distributions, the energy-angle correlations, the acceleration gradient, the energy which can be reached with this scheme, the emittances of the outgoing electron bunches, and the dependence of the output properties on the incident electron beam qualities such as the emittance, focusing status, etc. were studied and explained. We found that with intense laser systems and electron beam technology currently available nowadays, the number of CAS electrons can reach 10 4-10 5, when the total number of incident electrons in the practical bunch reaches ˜10 8. These results demonstrate that CAS is promising to become a novel mechanism of vacuum laser accelerators.

Investigation of the physical properties of two Laves phase compounds HRh2 (H = Ca and La): A DFT study

NASA Astrophysics Data System (ADS)

Rahaman, Md. Zahidur; Rahman, Md. Atikur

2018-05-01

By using the first-principle calculations, the structural, elastic, electronic and optical properties of Laves phase intermetallic compounds CaRh2 and LaRh2 prototype with MgCu2 are investigated. The evaluated lattice parameters are consistent with the experimental values. The important elastic properties, such as bulk modulus B, shear modulus G, Young’s modulus Y and the Poisson’s ratio v, are computed by applying the Voigt-Reuss-Hill (VRH) approximation. The analysis of Pugh’s ratio exhibits the ductile nature of both the phases. Electronic conductivity is predicted for both the compounds. Most of the contribution comes from Rh-4d states. The study of bonding characteristics reveals the existence of ionic and metallic bonds in both intermetallics. The study of optical properties indicates that CaRh2 is a better dielectric material than LaRh2. Absorption quality of both the phases is good in the ultraviolet region.

Effect of corona discharge on cadmium sulphide and lead sulphide films

NASA Astrophysics Data System (ADS)

Koul Chaku, Anemone; Singh, Pramod K.; Bhattacharya, Bhaskar

2018-03-01

This paper describes the effect of corona discharge on cadmium sulphide (CdS) and lead sulphide (PbS) films prepared using the chemical route. The property of films before and after exposure to corona has been described in detail. The electronic properties of the CdS and PbS films have been studied by current-voltage (I-V), capacitance-voltage (C-V) measurements. The structural properties and surface morphology were studied by using X-ray diffraction and scanning electron microscopy before and after exposing to Corona discharge. The films displayed the change in surface morphology after exposure to the corona discharge. It has been found that the films showed an increase in resistivity after exposure. This change in property has been attributed to modification in surface states. Time-dependent recovery indicated that room temperature annealing is sufficient to regain the normal resistivity of the films. The experiment was carried with the aim of studying the effect of the interaction of corona discharge on the semiconductor films and its subsequent effects.

Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations.

PubMed

Mandú, Larissa O; Batagin-Neto, Augusto

2018-06-09

Conjugated organic polymers represent an important class of materials for varied technological applications including in active layers of chemical sensors. In this context, polyaniline (PANI) derivatives are promising candidates, mainly due to their high chemical stability, good processability, versatility of synthesis, polymerization, and doping, as well as relative low cost. In this study, electronic structure calculations were carried out for varied N-substituted PANI derivatives in order to investigate the potential sensory properties of these materials. The opto-electronic properties of nine distinct compounds were evaluated and discussed in terms of the employed substituents. Preliminary reactivity studies were performed in order to identify adsorption centers on the oligomer structures via condensed-to-atoms Fukui indexes (CAFI). Finally, adsorption studies were carried out for selected derivatives considering five distinct gaseous analytes. The influence of the analytes on the oligomer properties were investigated via the evaluation of average binding energies and changes on the structural features, optical absorption spectra, frontier orbitals distribution, and total density of states in relation to the isolated oligomers. The obtained results indicate the derivatives PANI-NO 2 and PANI-C 6 H 5 as promising materials for the development of improved chemical sensors.

Electronic transport properties of single-crystal bismuth nanowire arrays

NASA Astrophysics Data System (ADS)

Zhang, Zhibo; Sun, Xiangzhong; Dresselhaus, M. S.; Ying, Jackie Y.; Heremans, J.

2000-02-01

We present here a detailed study of the electrical transport properties of single-crystal bismuth nanowire arrays embedded in a dielectric matrix. Measurements of the resistance of Bi nanowire arrays with different wire diameters (60-110 nm) have been carried out over a wide range of temperatures (2.0-300 K) and magnetic fields (0-5.4 T). The transport properties of a heavily Te-doped Bi nanowire array have also been studied. At low temperatures, we show that the wire boundary scattering is the dominant scattering process for carriers in the undoped single-crystal Bi nanowires, while boundary scattering is less important for a heavily Te-doped sample, consistent with general theoretical considerations. The temperature dependences of the zero-field resistivity and of the longitudinal magneto-coefficient of the Bi nanowires were also studied and were found to be sensitive to the wire diameter. The quantum confinement of carriers is believed to play an important role in determining the overall temperature dependence of the zero-field resistivity. Theoretical considerations of the quantum confinement effects on the electronic band structure and on the transport properties of Bi nanowires are discussed. Despite the evidence for localization effects and diffusive electron interactions at low temperatures (T<=4.0 K), localization effects are not the dominant mechanisms affecting the resistivity or the magnetoresistance in the temperature range of this study.

Dynamical properties of magnetized two-dimensional one-component plasma

NASA Astrophysics Data System (ADS)

Dubey, Girija S.; Gumbs, Godfrey; Fessatidis, Vassilios

2018-05-01

Molecular dynamics simulation are used to examine the effect of a uniform perpendicular magnetic field on a two-dimensional interacting electron system. In this simulation we include the effect of the magnetic field classically through the Lorentz force. Both the Coulomb and the magnetic forces are included directly in the electron dynamics to study their combined effect on the dynamical properties of the 2D system. Results are presented for the velocity autocorrelation function and the diffusion constants in the presence and absence of an external magnetic field. Our simulation results clearly show that the external magnetic field has an effect on the dynamical properties of the system.

Electronic and magnetic properties of magnetoelectric compound Ca2CoSi2O7: An ab initio study

NASA Astrophysics Data System (ADS)

Chakraborty, Jayita

2018-05-01

The detailed first principle density functional theory calculations are carried out to investigate the electronic and magnetic properties of magnetoelectric compound Ca2CoSi2O7. The magnetic properties of this system are analyzed by calculating various hopping integrals as well as exchange interactions and deriving the relevant spin Hamiltonian. The dominant exchange path is visualized with Wannier functions plotting. Only intra planer nearest neighbor exchange interaction is strong in this system. The magnetocrystalline anisotropy is calculated for this system, and the results of the calculation reveal that the spin quantization axis lies in the ab plane.

X-ray spectroscopies studies of the 3d transition metal oxides and applications of photocatalysis

DOE PAGES

Ye, Yifan; Kapilashrami, Mukes; Chuang, Cheng-Hao; ...

2017-02-08

Some recent advances in synchrotron based x-ray spectroscopy enable materials scientists to emanate fingerprints on important materials properties, e.g., electronic, optical, structural, and magnetic properties, in real-time and under nearly real-world conditions. This characterization, then, in combination with optimized materials synthesis routes and tailored morphological properties could contribute greatly to the advances in solid-state electronics and renewable energy technologies. In connection to this, such perspective reflects the current materials research in the space of emerging energy technologies, namely photocatalysis, with a focus on transition metal oxides, mainly on the Fe 2O 3- and TiO 2-based materials.

Electronic structure studies of La2CuO4

NASA Astrophysics Data System (ADS)

Wachs, A. L.; Turchi, P. E. A.; Jean, Y. C.; Wetzler, K. H.; Howell, R. H.; Fluss, M. J.; Harshman, D. R.; Remeika, J. P.; Cooper, A. S.; Fleming, R. M.

1988-07-01

We report results of positron-electron momentum-distribution measurements of single-crystal La2CuO4 using two-dimensional angular correlation of positron-annihilation-radiation techniques. The data contain two components: a large (~85%), isotropic corelike electron contribution and a remaining, anisotropic valence-electron contribution modeled using a linear combination of atomic orbitals-molecular orbital method and a localized ion scheme, within the independent-particle model approximation. This work suggests a ligand-field Hamiltonian to be justified for describing the electronic properties of perovskite materials.

The graphene-gold interface and its implications for nanoelectronics.

PubMed

Sundaram, Ravi S; Steiner, Mathias; Chiu, Hsin-Ying; Engel, Michael; Bol, Ageeth A; Krupke, Ralph; Burghard, Marko; Kern, Klaus; Avouris, Phaedon

2011-09-14

We combine optical microspectroscopy and electronic measurements to study how gold deposition affects the physical properties of graphene. We find that the electronic structure, the electron-phonon coupling, and the doping level in gold-plated graphene are largely preserved. The transfer lengths for electrons and holes at the graphene-gold contact have values as high as 1.6 μm. However, the interfacial coupling of graphene and gold causes local temperature drops of up to 500 K in operating electronic devices.

Local electrical properties of n-AlInAs/i-GaInAs electron channel structures characterized by the probe-electron-beam-induced current technique.

PubMed

Watanabe, Kentaro; Nokuo, Takeshi; Chen, Jun; Sekiguchi, Takashi

2014-04-01

We developed a probe-electron-beam-induced current (probe-EBIC) technique to investigate the electrical properties of n-Al(0.48)In(0.52)As/i-Ga(0.30)In(0.70)As electron channel structures for a high-electron-mobility transistor, grown on a lattice-matched InP substrate and lattice-mismatched GaAs (001) and Si (001) substrates. EBIC imaging of planar surfaces at low magnifications revealed misfit dislocations originating from the AlInAs-graded buffer layer. The cross-sections of GaInAs channel structures on an InP substrate were studied by high-magnification EBIC imaging as well as cathodoluminescence (CL) spectroscopy. EBIC imaging showed that the structure is nearly defect-free and the carrier depletion zone extends from the channel toward the i-AlInAs buffer layer.

Substrate Effects for Atomic Chain Electronics

NASA Technical Reports Server (NTRS)

Yamada, Toshishige; Saini, Subhash (Technical Monitor)

1998-01-01

A substrate for future atomic chain electronics, where adatoms are placed at designated positions and form atomically precise device components, is studied theoretically. The substrate has to serve as a two-dimensional template for adatom mounting with a reasonable confinement barrier and also provide electronic isolation, preventing unwanted coupling between independent adatom structures. For excellent structural stability, we demand chemical bonding between the adatoms and substrate atoms, but then good electronic isolation may not be guaranteed. Conditions are clarified for good isolation. Because of the chemical bonding, fundamental adatom properties are strongly influenced: a chain with group IV adatoms having two chemical bonds, or a chain with group III adatoms having one chemical bond is semiconducting. Charge transfer from or to the substrate atoms brings about unintentional doping, and the electronic properties have to be considered for the entire combination of the adatom and substrate systems even if the adatom modes are well localized at the surface.

First-principles investigation on the mechanism of photocatalytic properties for cubic and orthorhombic KNbO3

NASA Astrophysics Data System (ADS)

Xu, Yong-Qiang; Wu, Shao-Yi; Ding, Chang-Chun; Wu, Li-Na; Zhang, Gao-Jun

2018-03-01

The geometric structures, band structures, density of states and optical absorption spectra are studied for cubic and orthorhombic KNbO3 (C- and O-KNO) crystals by using first-principles calculations. Based on the above calculation results, the mechanisms of photocatalytic properties for both crystals are further theoretically investigated to deepen the understandings of their photocatalytic activity from the electronic level. Calculations for the effective masses of electron and hole are carried out to make comparison in photocatalytic performance between cubic and orthorhombic phases. Optical absorption in cubic phase is found to be stronger than that in orthorhombic phase. C-KNO has smaller electron effective mass, higher mobility of photogenerated electrons, lower electron-hole recombination rate and better light absorption capacity than O-KNO. So, the photocatalytic activity of cubic phase can be higher than orthorhombic one. The present work may be beneficial to explore the series of perovskite photocatalysts.

Development of theoretical approach for describing electronic properties of hetero-interface systems under applied bias voltage.

PubMed

Iida, Kenji; Noda, Masashi; Nobusada, Katsuyuki

2017-02-28

We have developed a theoretical approach for describing the electronic properties of hetero-interface systems under an applied electrode bias. The finite-temperature density functional theory is employed for controlling the chemical potential in their interfacial region, and thereby the electronic charge of the system is obtained. The electric field generated by the electronic charging is described as a saw-tooth-like electrostatic potential. Because of the continuum approximation of dielectrics sandwiched between electrodes, we treat dielectrics with thicknesses in a wide range from a few nanometers to more than several meters. Furthermore, the approach is implemented in our original computational program named grid-based coupled electron and electromagnetic field dynamics (GCEED), facilitating its application to nanostructures. Thus, the approach is capable of comprehensively revealing electronic structure changes in hetero-interface systems with an applied bias that are practically useful for experimental studies. We calculate the electronic structure of a SiO 2 -graphene-boron nitride (BN) system in which an electrode bias is applied between the graphene layer and an electrode attached on the SiO 2 film. The electronic energy barrier between graphene and BN is varied with an applied bias, and the energy variation depends on the thickness of the BN film. This is because the density of states of graphene is so low that the graphene layer cannot fully screen the electric field generated by the electrodes. We have demonstrated that the electronic properties of hetero-interface systems are well controlled by the combination of the electronic charging and the generated electric field.

Thermoelectric Polymers and their Elastic Aerogels.

PubMed

Khan, Zia Ullah; Edberg, Jesper; Hamedi, Mahiar Max; Gabrielsson, Roger; Granberg, Hjalmar; Wågberg, Lars; Engquist, Isak; Berggren, Magnus; Crispin, Xavier

2016-06-01

Electronically conducting polymers constitute an emerging class of materials for novel electronics, such as printed electronics and flexible electronics. Their properties have been further diversified to introduce elasticity, which has opened new possibility for "stretchable" electronics. Recent discoveries demonstrate that conducting polymers have thermoelectric properties with a low thermal conductivity, as well as tunable Seebeck coefficients - which is achieved by modulating their electrical conductivity via simple redox reactions. Using these thermoelectric properties, all-organic flexible thermoelectric devices, such as temperature sensors, heat flux sensors, and thermoelectric generators, are being developed. In this article we discuss the combination of the two emerging fields: stretchable electronics and polymer thermoelectrics. The combination of elastic and thermoelectric properties seems to be unique for conducting polymers, and difficult to achieve with inorganic thermoelectric materials. We introduce the basic concepts, and state of the art knowledge, about the thermoelectric properties of conducting polymers, and illustrate the use of elastic thermoelectric conducting polymer aerogels that could be employed as temperature and pressure sensors in an electronic-skin. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic transport in organometallic perovskite CH{sub 3}NH{sub 3}PbI{sub 3}: The role of organic cation orientations

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

Berdiyorov, G. R., E-mail: gberdiyorov@qf.org.qa; El-Mellouhi, F.; Madjet, M. E.

Density functional theory in combination with the nonequilibrium Green's function formalism is used to study the electronic transport properties of methylammonium lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3}. Electronic transport in homogeneous ferroelectric and antiferroelectric phases, both of which do not contain any charged domain walls, is quite similar. The presence of charged domain wall drastically (by about an order of magnitude) enhances the electronic transport in the lateral direction. The increase of the transmission originates from the smaller variation of the electrostatic potential profile along the charged domain walls. This fact may provide a tool for tuning transport properties ofmore » such hybrid materials by manipulating molecular cations having dipole moment.« less

Probing Electronic and Thermoelectric Properties of Single Molecule Junctions

NASA Astrophysics Data System (ADS)

Widawsky, Jonathan R.

In an effort to further understand electronic and thermoelectric phenomenon at the nanometer scale, we have studied the transport properties of single molecule junctions. To carry out these transport measurements, we use the scanning tunneling microscope-break junction (STM-BJ) technique, which involves the repeated formation and breakage of a metal point contact in an environment of the target molecule. Using this technique, we are able to create gaps that can trap the molecules, allowing us to sequentially and reproducibly create a large number of junctions. By applying a small bias across the junction, we can measure its conductance and learn about the transport mechanisms at the nanoscale. The experimental work presented here directly probes the transmission properties of single molecules through the systematic measurement of junction conductance (at low and high bias) and thermopower. We present measurements on a variety of molecular families and study how conductance depends on the character of the linkage (metal-molecule bond) and the nature of the molecular backbone. We start by describing a novel way to construct single molecule junctions by covalently connecting the molecular backbone to the electrodes. This eliminates the use of linking substituents, and as a result, the junction conductance increases substantially. Then, we compare transport across silicon chains (silanes) and saturated carbon chains (alkanes) while keeping the linkers the same and find a stark difference in their electronic transport properties. We extend our studies of molecular junctions by looking at two additional aspects of quantum transport -- molecular thermopower and molecular current-voltage characteristics. Each of these additional parameters gives us further insight into transport properties at the nanoscale. Evaluating the junction thermopower allows us to determine the nature of charge carriers in the system and we demonstrate this by contrasting the measurement of amine-terminated and pyridine-terminated molecules (which exhibit hole transport and electron transport, respectively). We also report the thermopower of the highly conducting, covalently bound molecular junctions that we have recently been able to form, and learn that, because of their unique transport properties, the junction power factors, GS2, are extremely high. Finally, we discuss the measurement of molecular current-voltage curves and consider the electronic and physical effects of applying a large bias to the system. We conclude with a summary of the work discussed and an outlook on related scientific studies.

Solar Wind Strahl Observations and Their Implication to the Core-Halo Formation due to Scattering

NASA Technical Reports Server (NTRS)

Vinas, Adolfo F.

2011-01-01

A study of the kinetic properties of the strahl electron velocity distribution functions (VDF?s) in the solar wind is presented. This study focuses on the mechanisms that control and regulate the electron VDF?s and the stability of the strahl electrons in the solar wind; mechanisms that are not yet well understood. Various parameters are investigated such as the strahl-electron density, temperature anisotropy, and electron heat-flux. These parameters are used to investigate the stability of the strahl population. The analysis check for whether the strahl electrons are constrained by some instability (e.g., the whistler or KAW instabilities), or are maintained by other types of processes. The electron heat-flux and temperature anisotropy are determined by modeling of the 3D-VDF?s from which the moments properties of the various populations are obtained. The results of this study have profound implication on the current hypothesis about the probable formation of the solar wind halo electrons produced from the scattering of the strahl population. This hypothesis is strengthened by direct observations of the strahl electrons being scattered into the core-halo in an isolated event. The observation implies that the scattering of the strahl is not a continuous process but occurs in bursts in regions where conditions for wave growth providing the scattering are optimum. Sometimes, observations indicate that the strahl component is anisotropic (Tper/Tpal approx. 2). This provides a possible free energy source for the excitation of whistler waves as a possible scattering mechanism, however this condition is not always observed. The study is based on high time resolution data from the Cluster/PEACE electron spectrometer.

Structure and Magnetic Properties of Rare Earth Doped Transparent Alumina

NASA Astrophysics Data System (ADS)

Limmer, Krista; Neupane, Mahesh; Chantawansri, Tanya

Recent experimental studies of rare earth (RE) doped alumina suggest that the RE induced novel phase-dependent structural and magnetic properties. Motivated by these efforts, the effects of RE doping of alpha and theta alumina on the local structure, magnetic properties, and phase stability have been examined in this first principles study. Although a direct correlation between the magnetic field dependent materials properties observed experimentally and calculated from first principles is not feasible because of the applied field and the scale, the internal magnetic properties and other properties of the doped materials are evaluated. The RE dopants are shown to increase the substitutional site volume as well as increasingly distort the site structure as a function of ionic radii. Doping both the alpha (stable) and theta (metastable) phases enhanced the relative stability of the theta phase. The energetic doping cost and internal magnetic moment were shown to be a function of the electronic configuration of the RE-dopant, with magnetic moment directly proportional to the number of unpaired electrons and doping cost being inversely related.