Hong Kong Secondary School Students' Attitudes towards Science: A Study of Structural Models and Gender Differences

ERIC Educational Resources Information Center

Wan, Zhi Hong; Lee, John Chi Kin

2017-01-01

This study explored two under-researched areas on students' attitudes towards science, that is, the structural models representing these attitudes and the role played by school bands in moderating the gender differences in such attitudes. The participants were 360 ninth graders in Hong Kong from 3 school bands. The structural equation modelling…

Prediction of Quantum Anomalous Hall Insulator in half-fluorinated GaBi Honeycomb

PubMed Central

Chen, Sung-Ping; Huang, Zhi-Quan; Crisostomo, Christian P.; Hsu, Chia-Hsiu; Chuang, Feng-Chuan; Lin, Hsin; Bansil, Arun

2016-01-01

Using first-principles electronic structure calculations, we predict half-fluorinated GaBi honeycomb under tensile strain to harbor a quantum anomalous Hall (QAH) insulator phase. We show that this QAH phase is driven by a single inversion in the band structure at the Γ point. Moreover, we have computed the electronic spectrum of a half-fluorinated GaBi nanoribbon with zigzag edges, which shows that only one edge band crosses the Fermi level within the band gap. Our results suggest that half-fluorination of the GaBi honeycomb under tensile strain could provide a new platform for developing novel spintronics devices based on the QAH effect. PMID:27507248

Prediction of Quantum Anomalous Hall Insulator in half-fluorinated GaBi Honeycomb

DOE PAGES

Chen, Sung-Ping; Huang, Zhi-Quan; Crisostomo, Christian P.; ...

2016-08-10

Using first-principles electronic structure calculations, we predict half-fluorinated GaBi honeycomb under tensile strain to harbor a quantum anomalous Hall (QAH) insulator phase. We show that this QAH phase is driven by a single inversion in the band structure at the Γ point. Moreover, we have computed the electronic spectrum of a half-fluorinated GaBi nanoribbon with zigzag edges, which shows that only one edge band crosses the Fermi level within the band gap. In conclusion, our results suggest that half-fluorination of the GaBi honeycomb under tensile strain could provide a new platform for developing novel spintronics devices based on the QAHmore » effect.« less

Direct and indirect band gaps in Ge under biaxial tensile strain investigated by photoluminescence and photoreflectance studies

NASA Astrophysics Data System (ADS)

Saladukha, D.; Clavel, M. B.; Murphy-Armando, F.; Greene-Diniz, G.; Grüning, M.; Hudait, M. K.; Ochalski, T. J.

2018-05-01

Germanium is an indirect semiconductor which attracts particular interest as an electronics and photonics material due to low indirect-to-direct band separation. In this work we bend the bands of Ge by means of biaxial tensile strain in order to achieve a direct band gap. Strain is applied by growth of Ge on a lattice mismatched InGaAs buffer layer with variable In content. Band structure is studied by photoluminescence and photoreflectance, giving the indirect and direct bands of the material. Obtained experimental energy band values are compared with a k .p simulation. Photoreflectance spectra are also simulated and compared with the experiment. The obtained results indicate direct band structure obtained for a Ge sample with 1.94 % strain applied, with preferable Γ valley to heavy hole transition.

Dependence of displacement-length scaling relations for fractures and deformation bands on the volumetric changes across them

USGS Publications Warehouse

Schultz, R.A.; Soliva, R.; Fossen, H.; Okubo, C.H.; Reeves, D.M.

2008-01-01

Displacement-length data from faults, joints, veins, igneous dikes, shear deformation bands, and compaction bands define two groups. The first group, having a power-law scaling relation with a slope of n = 1 and therefore a linear dependence of maximum displacement and discontinuity length (Dmax = ??L), comprises faults and shear (non-compactional or non-dilational) deformation bands. These shearing-mode structures, having shearing strains that predominate over volumetric strains across them, grow under conditions of constant driving stress, with the magnitude of near-tip stress on the same order as the rock's yield strength in shear. The second group, having a power-law scaling relation with a slope of n = 0.5 and therefore a dependence of maximum displacement on the square root of discontinuity length (Dmax = ??L0.5), comprises joints, veins, igneous dikes, cataclastic deformation bands, and compaction bands. These opening- and closing-mode structures grow under conditions of constant fracture toughness, implying significant amplification of near-tip stress within a zone of small-scale yielding at the discontinuity tip. Volumetric changes accommodated by grain fragmentation, and thus control of propagation by the rock's fracture toughness, are associated with scaling of predominantly dilational and compactional structures with an exponent of n = 0.5. ?? 2008 Elsevier Ltd.

A density functional study of the effect of hydrogen on electronic properties and band discontinuity at anatase TiO2/diamond interface

NASA Astrophysics Data System (ADS)

Wu, Kongping; Liao, Meiyong; Sang, Liwen; Liu, Jiangwei; Imura, Masataka; Ye, Haitao; Koide, Yasuo

2018-04-01

Tailoring the electronic states of the dielectric oxide/diamond interface is critical to the development of next generation semiconductor devices like high-power high-frequency field-effect transistors. In this work, we investigate the electronic states of the TiO2/diamond 2 × 1-(100) interface by using first principles total energy calculations. Based on the calculation of the chemical potentials for the TiO2/diamond interface, it is observed that the hetero-interfaces with the C-OTi configuration or with two O vacancies are the most energetically favorable structures under the O-rich condition and under Ti-rich condition, respectively. The band structure and density of states of both TiO2/diamond and TiO2/H-diamond hetero-structures are calculated. It is revealed that there are considerable interface states at the interface of the anatase TiO2/diamond hetero-structure. By introducing H on the diamond surface, the interface states are significantly suppressed. A type-II alignment band structure is disclosed at the interface of the TiO2/diamond hetero-structure. The valence band offset increases from 0.6 to 1.7 eV when H is introduced at the TiO2/diamond interface.

The shift of optical band gap in W-doped ZnO with oxygen pressure and doping level

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

Chu, J.; Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Science, Chongqing 400714; Peng, X.Y.

2014-06-01

Highlights: • CVD–PLD co-deposition technique was used. • Better crystalline of the ZnO samples causes the redshift of the optical band gap. • Higher W concentration induces blueshift of the optical band gap. - Abstract: Tungsten-doped (W-doped) zinc oxide (ZnO) nanostructures were synthesized on quartz substrates by pulsed laser and hot filament chemical vapor co-deposition technique under different oxygen pressures and doping levels. We studied in detail the morphological, structural and optical properties of W-doped ZnO by SEM, XPS, Raman scattering, and optical transmission spectra. A close correlation among the oxygen pressure, morphology, W concentrations and the variation of bandmore » gaps were investigated. XPS and Raman measurements show that the sample grown under the oxygen pressure of 2.7 Pa has the maximum tungsten concentration and best crystalline structure, which induces the redshift of the optical band gap. The effect of W concentration on the change of morphology and shift of optical band gap was also studied for the samples grown under the fixed oxygen pressure of 2.7 Pa.« less

Multi-wavelength laser emission in dye-doped photonic liquid crystals.

PubMed

Wang, Chun-Ta; Lin, Tsung-Hsien

2008-10-27

Multi-wavelength lasing in a dye-doped cholesteric liquid crystal (CLC) cell is demonstrated. By adding oversaturated chiral dopant, the multi-photonic band CLC structure can be obtained with non-uniform chiral solubility. Under appropriate excitation, multi-wavelength lasing can be achieved with a multi-photonic band edge CLC structure. The number of lasing wavelengths can be controlled under various temperature processes. Nine wavelength CLC lasings were observed simultaneously. The wavelength range covers around 600-675nm. Furthermore, reversible tuning of multi-wavelength lasing was achieved by controlling CLC device temperature.

The effects of the chemical composition and strain on the electronic properties of GaSb/InAs core-shell nanowires

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

Ning, Feng; Wang, Dan; Tang, Li-Ming, E-mail: lmtang@hnu.edu.cn

2014-09-07

The effects of the chemical composition and strain on the electronic properties of [111] zinc-blende (ZB) and [0001] wurtzite (WZ) GaSb/InAs core-shell nanowires (NWs) with different core diameters and shell thicknesses are studied using first-principles methods. The band structures of the [111] ZB GaSb/InAs core-shell NWs underwent a noticeable type-I/II band alignment transition, associated with a direct-to-indirect band gap transition under a compressive uniaxial strain. The band structures of the [0001] WZ GaSb/InAs core-shell NWs preserved the direct band gap under either compressive or tensile uniaxial strains. In addition, the band gaps and the effective masses of the carriers couldmore » be tuned by their composition. For the core-shell NWs with a fixed GaSb-core size, the band gaps decreased linearly with an increasing InAs-shell thickness, caused by the significant downshift of the conduction bands. For the [111] ZB GaSb/InAs core-shell NWs, the calculated effective masses indicated that the transport properties could be changed from hole-dominated conduction to electron-dominated conduction by changing the InAs-shell thickness.« less

Symplectic no-core configuration interaction framework for ab initio nuclear structure. II. Structure of rotational states

NASA Astrophysics Data System (ADS)

Caprio, Mark A.; McCoy, Anna E.; Dytrych, Tomas

2017-09-01

Rotational band structure is readily apparent as an emergent phenomenon in ab initio nuclear many-body calculations of light nuclei, despite the incompletely converged nature of most such calculations at present. Nuclear rotation in light nuclei can be analyzed in terms of approximate dynamical symmetries of the nuclear many-body problem: in particular, Elliott's SU (3) symmetry of the three-dimensional harmonic oscillator and the symplectic Sp (3 , R) symmetry of three-dimensional phase space. Calculations for rotational band members in the ab initio symplectic no-core configuration interaction (SpNCCI) framework allow us to directly examine the SU (3) and Sp (3 , R) nature of rotational states. We present results for rotational bands in p-shell nuclei. Supported by the US DOE under Award No. DE-FG02-95ER-40934 and the Czech Science Foundation under Grant No. 16-16772S.

Formation of structural steady states in lamellar/sponge phase-separating fluids under shear flow

NASA Astrophysics Data System (ADS)

Panizza, P.; Courbin, L.; Cristobal, G.; Rouch, J.; Narayanan, T.

2003-05-01

We investigate the effect of shear flow on a lamellar-sponge phase-separating fluid when subjected to shear flow. We show the existence of two different steady states (droplets and ribbons structures) whose nature does not depend on the way to reach the two-phase unstable region of the phase diagram (temperature quench or stirring). The transition between ribbons and droplets is shear thickening and its nature strongly depends on what dynamical variable is imposed. If the stress is fixed, flow visualization shows the existence of shear bands at the transition, characteristic of coexistence in the cell between ribbons and droplets. In this shear-banding region, the viscosity oscillates. When the shear rate is fixed, no shear bands are observed. Instead, the transition exhibits a hysteretic behavior leading to a structural bi-stability of the phase-separating fluid under flow.

Theoretical investigation of structural, mechanical and electronic properties of GaAs1-xNx alloys under ambient and high pressure

NASA Astrophysics Data System (ADS)

Li, Jian; Han, Xiuxun; Dong, Chen; Fan, Changzeng

2017-12-01

Using first-principles total energy calculations, we have studied the structural, mechanical and electronic properties of GaAs1-xNx ternary semiconductor alloys with the zinc-blende crystal structure over the whole nitrogen concentration range (with x from 0 to 1) within density functional theory (DFT) framework. To obtain the ideal band gap, we employ the semi-empirical approach called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U). The calculated results illustrate the varying lattice constants and band gap in GaAs1-xNx alloys as functions of the nitrogen concentration x. According to the pressure dependence of the lattice constants and volume, the higher N concentration alloy exhibits the better anti-compressibility. In addition, an increasing band gap is predicted under 20 GPa pressure for GaAs1-xNx alloys.

Probing dynamic behavior of electric fields and band diagrams in complex semiconductor heterostructures

NASA Astrophysics Data System (ADS)

Turkulets, Yury; Shalish, Ilan

2018-01-01

Modern bandgap engineered electronic devices are typically made of multi-semiconductor multi-layer heterostructures that pose a major challenge to silicon-era characterization methods. As a result, contemporary bandgap engineering relies mostly on simulated band structures that are hardly ever verified experimentally. Here, we present a method that experimentally evaluates bandgap, band offsets, and electric fields, in complex multi-semiconductor layered structures, and it does so simultaneously in all the layers. The method uses a modest optical photocurrent spectroscopy setup at ambient conditions. The results are analyzed using a simple model for electro-absorption. As an example, we apply the method to a typical GaN high electron mobility transistor structure. Measurements under various external electric fields allow us to experimentally construct band diagrams, not only at equilibrium but also under any other working conditions of the device. The electric fields are then used to obtain the charge carrier density and mobility in the quantum well as a function of the gate voltage over the entire range of operating conditions of the device. The principles exemplified here may serve as guidelines for the development of methods for simultaneous characterization of all the layers in complex, multi-semiconductor structures.

Dual-band frequency selective surface with large band separation and stable performance

NASA Astrophysics Data System (ADS)

Zhou, Hang; Qu, Shao-Bo; Peng, Wei-Dong; Lin, Bao-Qin; Wang, Jia-Fu; Ma, Hua; Zhang, Jie-Qiu; Bai, Peng; Wang, Xu-Hua; Xu, Zhuo

2012-05-01

A new technique of designing a dual-band frequency selective surface with large band separation is presented. This technique is based on a delicately designed topology of L- and Ku-band microwave filters. The two band-pass responses are generated by a capacitively-loaded square-loop frequency selective surface and an aperture-coupled frequency selective surface, respectively. A Faraday cage is located between the two frequency selective surface structures to eliminate undesired couplings. Based on this technique, a dual-band frequency selective surface with large band separation is designed, which possesses large band separation, high selectivity, and stable performance under various incident angles and different polarizations.

Effect of pressure on the tetragonal distortion in TiH2: a first-principles study

NASA Astrophysics Data System (ADS)

de Coss, R.; Quijano, R.; Singh, D. J.

2009-03-01

The transition metal dihydride TiH2 present the fluorite structure (CaF2) at high temperature but undergoes a tetragonal distortion with c/a<1 at low temperature. Early electronic band structure calculations have shown that TiH2 in the cubic phase display a nearly flat double degenerated band at the Fermi level. Thus the low temperature tetragonal distortion has been associated to a Jahn-Teller effect. Nevertheless, recently we have show that the instability of fcc-TiH2 is likely to be related with a van Hove singularity. In the present work, we have performed ab-initio calculations of the electronic structure and the tetragonal distortion for TiH2 under pressure (0-30 GPa). We found that the fcc-fct energy barrier and the tetragonal distortion increases with pressure. The evolution of the tetragonal distortion is analyzed in terms of the electronic band structure. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grant No. 49985.

Nature of the optical band shapes in polymethine dyes and H-aggregates: dozy chaos and excitons. Comparison with dimers, H*- and J-aggregates.

PubMed

Egorov, Vladimir V

2017-05-01

Results on the theoretical explanation of the shape of optical bands in polymethine dyes, their dimers and aggregates are summarized. The theoretical dependence of the shape of optical bands for the dye monomers in the vinylogous series in line with a change in the solvent polarity is considered. A simple physical (analytical) model of the shape of optical absorption bands in H-aggregates of polymethine dyes is developed based on taking the dozy-chaos dynamics of the transient state and the Frenkel exciton effect in the theory of molecular quantum transitions into account. As an example, the details of the experimental shape of one of the known H-bands are well reproduced by this analytical model under the assumption that the main optical chromophore of H-aggregates is a tetramer resulting from the two most probable processes of inelastic binary collisions in sequence: first, monomers between themselves, and then, between the resulting dimers. The obtained results indicate that in contrast with the compact structure of J-aggregates (brickwork structure), the structure of H-aggregates is not the compact pack-of-cards structure, as stated in the literature, but a loose alternate structure. Based on this theoretical model, a simple general (analytical) method for treating the more complex shapes of optical bands in polymethine dyes in comparison with the H-band under consideration is proposed. This method mirrors the physical process of molecular aggregates forming in liquid solutions: aggregates are generated in the most probable processes of inelastic multiple binary collisions between polymethine species generally differing in complexity. The results obtained are given against a background of the theoretical results on the shape of optical bands in polymethine dyes and their aggregates (dimers, H*- and J-aggregates) previously obtained by V.V.E.

Nature of the optical band shapes in polymethine dyes and H-aggregates: dozy chaos and excitons. Comparison with dimers, H*- and J-aggregates

PubMed Central

2017-01-01

Results on the theoretical explanation of the shape of optical bands in polymethine dyes, their dimers and aggregates are summarized. The theoretical dependence of the shape of optical bands for the dye monomers in the vinylogous series in line with a change in the solvent polarity is considered. A simple physical (analytical) model of the shape of optical absorption bands in H-aggregates of polymethine dyes is developed based on taking the dozy-chaos dynamics of the transient state and the Frenkel exciton effect in the theory of molecular quantum transitions into account. As an example, the details of the experimental shape of one of the known H-bands are well reproduced by this analytical model under the assumption that the main optical chromophore of H-aggregates is a tetramer resulting from the two most probable processes of inelastic binary collisions in sequence: first, monomers between themselves, and then, between the resulting dimers. The obtained results indicate that in contrast with the compact structure of J-aggregates (brickwork structure), the structure of H-aggregates is not the compact pack-of-cards structure, as stated in the literature, but a loose alternate structure. Based on this theoretical model, a simple general (analytical) method for treating the more complex shapes of optical bands in polymethine dyes in comparison with the H-band under consideration is proposed. This method mirrors the physical process of molecular aggregates forming in liquid solutions: aggregates are generated in the most probable processes of inelastic multiple binary collisions between polymethine species generally differing in complexity. The results obtained are given against a background of the theoretical results on the shape of optical bands in polymethine dyes and their aggregates (dimers, H*- and J-aggregates) previously obtained by V.V.E. PMID:28572984

Nature of the optical band shapes in polymethine dyes and H-aggregates: dozy chaos and excitons. Comparison with dimers, H*- and J-aggregates

NASA Astrophysics Data System (ADS)

Egorov, Vladimir V.

2017-05-01

Results on the theoretical explanation of the shape of optical bands in polymethine dyes, their dimers and aggregates are summarized. The theoretical dependence of the shape of optical bands for the dye monomers in the vinylogous series in line with a change in the solvent polarity is considered. A simple physical (analytical) model of the shape of optical absorption bands in H-aggregates of polymethine dyes is developed based on taking the dozy-chaos dynamics of the transient state and the Frenkel exciton effect in the theory of molecular quantum transitions into account. As an example, the details of the experimental shape of one of the known H-bands are well reproduced by this analytical model under the assumption that the main optical chromophore of H-aggregates is a tetramer resulting from the two most probable processes of inelastic binary collisions in sequence: first, monomers between themselves, and then, between the resulting dimers. The obtained results indicate that in contrast with the compact structure of J-aggregates (brickwork structure), the structure of H-aggregates is not the compact pack-of-cards structure, as stated in the literature, but a loose alternate structure. Based on this theoretical model, a simple general (analytical) method for treating the more complex shapes of optical bands in polymethine dyes in comparison with the H-band under consideration is proposed. This method mirrors the physical process of molecular aggregates forming in liquid solutions: aggregates are generated in the most probable processes of inelastic multiple binary collisions between polymethine species generally differing in complexity. The results obtained are given against a background of the theoretical results on the shape of optical bands in polymethine dyes and their aggregates (dimers, H*- and J-aggregates) previously obtained by V.V.E.

Novel Electronic Structures of Ru-pnictides RuPn (Pn = P, As, Sb)

NASA Astrophysics Data System (ADS)

Goto, H.; Toriyama, T.; Konishi, T.; Ohta, Y.

Density-functional-theory-based electronic structure calculations are made to consider the novel electronic states of Ru-pnictides RuP and RuAs where the intriguing phase transitions and superconductivity under doping of Rh have been reported. We find that there appear nearly degenerate flat bands just at the Fermi level in the high-temperature metallic phase of RuP and RuAs; the flat-band states come mainly from the 4dxy orbitals of Ru ions and the Rh doping shifts the Fermi level just above the flat bands. The splitting of the flat bands caused by their electronic instability may then be responsible for the observed phase transition to the nonmagnetic insulating phase at low temperatures. We also find that the band structure calculated for RuSb resembles that of the doped RuP and RuAs, which is consistent with experiment where superconductivity occurs in RuSb without Rh doping.

Ultra-Thin Multi-Band Polarization-Insensitive Microwave Metamaterial Absorber Based on Multiple-Order Responses Using a Single Resonator Structure

PubMed Central

Cheng, Zheng Ze; Mao, Xue Song; Gong, Rong Zhou

2017-01-01

We design an ultra-thin multi-band polarization-insensitive metamaterial absorber (MMA) using a single circular sector resonator (CSR) structure in the microwave region. Simulated results show that the proposed MMA has three distinctive absorption peaks at 3.35 GHz, 8.65 GHz, and 12.44 GHz, with absorbance of 98.8%, 99.7%, and 98.3%, respectively, which agree well with an experiment. Simulated surface current distributions of the unit-cell structure reveal that the triple-band absorption mainly originates from multiple-harmonic magnetic resonance. The proposed triple-band MMA can remain at a high absorption level for all polarization of both transverse-electric (TE) and transverse-magnetic (TM) modes under normal incidence. Moreover, by further optimizing the geometric parameters of the CSRs, four-band and five-band MMAs can also be obtained. Thus, our design will have potential application in detection, sensing, and stealth technology. PMID:29077036

Band Structure and Contact Resistance of Carbon Nanotubes Deformed by a Metal Contact.

PubMed

Hafizi, Roohollah; Tersoff, Jerry; Perebeinos, Vasili

2017-11-17

Capillary and van der Waals forces cause nanotubes to deform or even collapse under metal contacts. Using ab initio band structure calculations, we find that these deformations reduce the band gap by as much as 30%, while fully collapsed nanotubes become metallic. Moreover, degeneracy lifting due to the broken axial symmetry, and wave functions mismatch between the fully collapsed and the round portions of a CNT, lead to a 3 times higher contact resistance. The latter we demonstrate by contact resistance calculations within the tight-binding approach.

Optical properties of InGaN grown by MOCVD on sapphire and on bulk GaN

NASA Astrophysics Data System (ADS)

Osinski, Marek; Eliseev, Petr G.; Lee, Jinhyun; Smagley, Vladimir A.; Sugahara, Tamoya; Sakai, Shiro

1999-11-01

Experimental data on photoluminescence of various bulk and quantum-well epitaxial InGaN/GaN structures grown by MOCVD are interpreted in terms of a band-tail model of inhomogeneously broadened radiative recombination. The anomalous temperature-induced blue spectral is shown to result from band-tail recombination under non-degenerate conditions. Significant differences are observed between epilayers grown on sapphire substrates and on GaN substrates prepared by the sublimination method, with no apparent evidence of band tails in homoepitaxial structures, indicating their higher crystalline quality.

In-situ, Gate Bias Dependent Study of Neutron Irradiation Effects on AlGaN/GaN HFETs

DTIC Science & Technology

2010-03-01

band gap and high breakdown field, AlGaN devices can operate at very high temperature and operating frequency. AlGaN/GaN based structures, have been...stable under ambient conditions [3]. GaN has a wide, direct band gap of 3.4 eV. It is therefore suitable for high temperature devices. Its high...also be grown with a wurtzite crystal structure and has a band - gap of 6.1 eV. Aluminum, due to having smaller atoms than gallium, forms a smaller

Electronic structure of scandium-doped MgB2

NASA Astrophysics Data System (ADS)

de La Peña, Omar; Agrestini, Stefano

2005-03-01

Recently has been reported the synthesis of a new superconducting alloy based on MgB2, where Mg is partially substituted with Sc. In order to analyze the effect of Sc doping on the structural and superconducting properties of Mg1-xScxB2, we have performed a detailed study of the electronic structure for this new diboride. The calculations have been done using the first-principles LAPW method, within the supercell approach for modeling the doping. In this work we report results for the electronic band structure, Fermi surface, and density of states. The effect of the Sc-d orbitals on the structural and electronic properties of Mg1-xScxB2 is analyzed. Increasing the Sc concentration (x) the σ-band is gradually filled, because Sc have one valence electron more than Mg. Interestingly, the analysis of the band structure shows that even for ScB2 the top of the σ-band remain above the Fermi level, nevertheless the σ-band presents high dispersion and has an important contribution of d states. In this way, in addition to the band filling effect, Sc doping gradually reduces the two-dimensional character of the σ- band in Mg1-xScxB2 as a result of increasing the sp(B)-d(Sc) hybridization. This research was partially supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant. No. 43830-F

Location of the valence band maximum in the band structure of anisotropic 1 T'-ReSe2

NASA Astrophysics Data System (ADS)

Eickholt, P.; Noky, J.; Schwier, E. F.; Shimada, K.; Miyamoto, K.; Okuda, T.; Datzer, C.; Drüppel, M.; Krüger, P.; Rohlfing, M.; Donath, M.

2018-04-01

Transition-metal dichalcogenides (TMDCs) are a focus of current research due to their fascinating optical and electronic properties with possible technical applications. ReSe2 is an interesting material of the TMDC family, with unique anisotropic properties originating from its distorted 1 T structure (1 T '). To develop a fundamental understanding of the optical and electric properties, we studied the underlying electronic structure with angle-resolved photoemission (ARPES) as well as band-structure calculations within the density functional theory (DFT)-local density approximation (LDA) and GdW approximations. We identified the Γ ¯M¯1 direction, which is perpendicular to the a axis, as a distinct direction in k space with the smallest bandwidth of the highest valence band. Using photon-energy-dependent ARPES, two valence band maxima are identified within experimental limits of about 50 meV: one at the high-symmetry point Z , and a second one at a non-high-symmetry point in the Brillouin zone. Thus, the position in k space of the global valence band maximum is undecided experimentally. Theoretically, an indirect band gap is predicted on a DFT-LDA level, while quasiparticle corrections lead to a direct band gap at the Z point.

Kohn-Sham Band Structure Benchmark Including Spin-Orbit Coupling for 2D and 3D Solids

NASA Astrophysics Data System (ADS)

Huhn, William; Blum, Volker

2015-03-01

Accurate electronic band structures serve as a primary indicator of the suitability of a material for a given application, e.g., as electronic or catalytic materials. Computed band structures, however, are subject to a host of approximations, some of which are more obvious (e.g., the treatment of the exchange-correlation of self-energy) and others less obvious (e.g., the treatment of core, semicore, or valence electrons, handling of relativistic effects, or the accuracy of the underlying basis set used). We here provide a set of accurate Kohn-Sham band structure benchmarks, using the numeric atom-centered all-electron electronic structure code FHI-aims combined with the ``traditional'' PBE functional and the hybrid HSE functional, to calculate core, valence, and low-lying conduction bands of a set of 2D and 3D materials. Benchmarks are provided with and without effects of spin-orbit coupling, using quasi-degenerate perturbation theory to predict spin-orbit splittings. This work is funded by Fritz-Haber-Institut der Max-Planck-Gesellschaft.

Heptagraphene: Tunable dirac cones in a graphitic structure

DOE PAGES

Lopez-Bezanilla, Alejandro; Martin, Ivar; Littlewood, Peter B.

2016-09-13

Here, we predict the existence and dynamical stability of heptagraphene, a new graphitic structure formed of rings of 10 carbon atoms bridged by carbene groups yielding seven-membered rings. Despite the rectangular unit cell, the band structure is topologically equivalent to that of strongly distorted graphene. Density-functional-theory calculations demonstrate that heptagraphene has Dirac cones on symmetry lines that are robust against biaxial strain but which open a gap under shear. At high deformation values bond reconstructions lead to different electronic band arrangements in dynamically stable configurations. Within a tight-binding framework this richness of the electronic behavior is identified as a directmore » consequence of the symmetry breaking within the cell which, unlike other graphitic structures, leads to band gap opening. A combined approach of chemical and physical modification of graphene unit cell unfurls the opportunity to design carbon-based systems in which one aims to tune an electronic band gap.« less

Optical properties and magnetic flux-induced electronic band tuning of a T-graphene sheet and nanoribbon.

PubMed

Bandyopadhyay, Arka; Nandy, Atanu; Chakrabarti, Arunava; Jana, Debnarayan

2017-08-16

Tetragonal graphene (T-graphene) is a theoretically proposed dynamically stable, metallic allotrope of graphene. In this theoretical investigation, a tight binding (TB) model is used to unravel the metal to semiconductor transition of this 2D sheet under the influence of an external magnetic flux. In addition, the environment under which the sheet exposes an appreciable direct band gap of 1.41 ± 0.01 eV is examined. Similarly, the electronic band structure of the narrowest armchair T-graphene nanoribbon (NATGNR) also gets modified with different combinations of magnetic fluxes through the elementary rings. The band tuning parameters are critically identified for both systems. It is observed that the induced band gaps vary remarkably with the tuning parameters. We have also introduced an exact analytical approach to address the band structure of the NATGNR in the absence of any magnetic flux. Finally, the optical properties of the sheet and NATGNR are also critically analysed for both parallel and perpendicular polarizations with the help of density functional theory (DFT). Our study predicts that this material and its nanoribbons can be used in optoelectronic devices.

Electronic structure of α-SrB4O7: experiment and theory

NASA Astrophysics Data System (ADS)

Atuchin, V. V.; Kesler, V. G.; Zaitsev, A. I.; Molokeev, M. S.; Aleksandrovsky, A. S.; Kuzubov, A. A.; Ignatova, N. Y.

2013-02-01

The investigation of valence band structure and electronic parameters of constituent element core levels of α-SrB4O7 has been carried out with x-ray photoemission spectroscopy. Optical-quality crystal α-SrB4O7 has been grown by the Czochralski method. Detailed photoemission spectra of the element core levels have been recorded from the powder sample under excitation by nonmonochromatic Al Kα radiation (1486.6 eV). The band structure of α-SrB4O7 has been calculated by ab initio methods and compared to XPS measurements. It has been found that the band structure of α-SrB4O7 is weakly dependent on the Sr-related states.

Electronic structure in 1T-ZrS2 monolayer by strain

NASA Astrophysics Data System (ADS)

Xin, Qianqian; Zhao, Xu; Ma, Xu; Wu, Ninghua; Liu, Xiaomeng; Wei, Shuyi

2017-09-01

We report electronic structure of 1T-ZrS2 monolayer with biaxial strain from -10% to 15%, basing the first principles calculations. Our calculation results indicate that the band structure of ZrS2 monolayer was changed clearly. The location of conduction band minimum (CBM) and valence band maximum (VBM) changed with the variation of isotropic strain. At compressive strain, the location of CBM and VBM retains at M and Γ point, respectively. The band gap of ZrS2 monolayer decreases from 1.111 eV to 0 eV when compressive strain increases from 0% to -8%, which means that the ZrS2 monolayer turns to metal at -8% compressive strain. Under the tensile strain, the ZrS2 monolayer also retains be an indirect band gap semiconductor. The location of CBM moves from M to Γ point and the location of VBM moves along Γ-A-K-Γ direction. The band gap of ZrS2 monolayer firstly increases and then decreases and the biggest band gap is 1.577 eV at tensile strain 6%. We can see the compression strain is more effective than tensile strain in modulating band gap of 1T-ZrS2 monolayer.

The structural, electronic and magnetic properties of CoS2 under pressure

NASA Astrophysics Data System (ADS)

Feng, Zhong-Ying; Yang, Yan; Zhang, Jian-Min

2018-05-01

The structural, electronic and magnetic properties of CoS2 under pressure have been investigated by the first-principles calculations. The lattice constant and volume decrease with increasing pressure. The CoS2 is stable and behaves a brittle characteristic under the pressures of 0-5 GPa. The CoS2 presents metallic characteristic under the pressures of 1-5 GPa although it is nearly half-metal (HM) under the pressure of 0 GPa. The lowest conduction bands for spin-up and spin-down channels shift towards higher and lower energy region, respectively, with the pressure increasing from 0 to 5 GPa. In spin-up channel the conduction band minimum (CBM) is mainly contributed by Co-3d(eg) orbitals at R point but the valence band maximum (VBM) is contributed by Co-3d(t2g) orbitals near M point. While in spin-down channel the CBM is contributed by S-3p orbitals at Γ point but the VBM is contributed by Co-3d(t2g) orbitals near X point. The CoS2 is still suitable to be used in the supercapacitor under the environmental pressures of 0-5 GPa due to the high conductivity.

Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures.

PubMed

Gupta, Dinesh C; Bhat, Idris Hamid

2013-12-01

The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (B2 phase) with space group Pm-3m. Hubbard-U and spin-orbit coupling were included to predict correctly the semiconducting band gap of LuN. Under compression, these materials undergo first-order structural transitions from B1 to B2 phases at 241, 98, 56.82, 25.2 and 32.3 GPa, respectively. The computed elastic properties show that LuBi is ductile by nature. The electronic structure calculations show that LuN is semiconductor at ambient conditions with an indirect band gap of 1.55 eV while other Lu-pnictides are metallic. It was observed that LuN shows metallization at high pressures. The structural properties, viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, equation of state, volume collapse, band gap and elastic moduli, show good agreement with available data.

Dual Band Deep Ultraviolet AlGaN Photodetectors

NASA Technical Reports Server (NTRS)

Aslam, S.; Miko, L.; Stahle, C.; Franz, D.; Pugel, D.; Guan, B.; Zhang, J. P.; Gaska, R.

2007-01-01

We report on the design, fabrication and characterization of a back-illuminated voltage bias selectable dual-band AlGaN UV photodetector. The photodetector can separate UVA and W-B band radiation by bias switching a two terminal n-p-n homojunction structure that is fabricated in the same pixel. When a forward bias is applied between the top and bottom electrodes, the detector can sense UV-A and reject W-B band radiation. Alternatively, under reverse bias, the photodetector can sense UV-B and reject UV-A band radiation.

Engineering Topological Surface State of Cr-doped Bi2Se3 under external electric field

NASA Astrophysics Data System (ADS)

Zhang, Jian-Min; Lian, Ruqian; Yang, Yanmin; Xu, Guigui; Zhong, Kehua; Huang, Zhigao

2017-03-01

External electric field control of topological surface states (SSs) is significant for the next generation of condensed matter research and topological quantum devices. Here, we present a first-principles study of the SSs in the magnetic topological insulator (MTI) Cr-doped Bi2Se3 under external electric field. The charge transfer, electric potential, band structure and magnetism of the pure and Cr doped Bi2Se3 film have been investigated. It is found that the competition between charge transfer and spin-orbit coupling (SOC) will lead to an electrically tunable band gap in Bi2Se3 film under external electric field. As Cr atom doped, the charge transfer of Bi2Se3 film under external electric field obviously decreases. Remarkably, the band gap of Cr doped Bi2Se3 film can be greatly engineered by the external electric field due to its special band structure. Furthermore, magnetic coupling of Cr-doped Bi2Se3 could be even mediated via the control of electric field. It is demonstrated that external electric field plays an important role on the electronic and magnetic properties of Cr-doped Bi2Se3 film. Our results may promote the development of electronic and spintronic applications of magnetic topological insulator.

Importance of doping, dopant distribution, and defects on electronic band structure alteration of metal oxide nanoparticles: Implications for reactive oxygen species.

PubMed

Saleh, Navid B; Milliron, Delia J; Aich, Nirupam; Katz, Lynn E; Liljestrand, Howard M; Kirisits, Mary Jo

2016-10-15

Metal oxide nanoparticles (MONPs) are considered to have the potency to generate reactive oxygen species (ROS), one of the key mechanisms underlying nanotoxicity. However, the nanotoxicology literature demonstrates a lack of consensus on the dominant toxicity mechanism(s) for a particular MONP. Moreover, recent literature has studied the correlation between band structure of pristine MONPs to their ability to introduce ROS and thus has downplayed the ROS-mediated toxicological relevance of a number of such materials. On the other hand, material science can control the band structure of these materials to engineer their electronic and optical properties and thereby is constantly modulating the pristine electronic structure. Since band structure is the fundamental material property that controls ROS-producing ability, band tuning via introduction of dopants and defects needs careful consideration in toxicity assessments. This commentary critically evaluates the existing material science and nanotoxicity literature and identifies the gap in our understanding of the role of important crystal structure features (i.e., dopants and defects) on MONPs' electronic structure alteration as well as their ROS-generation capability. Furthermore, this commentary provides suggestions on characterization techniques to evaluate dopants and defects on the crystal structure and identifies research needs for advanced theoretical predictions of their electronic band structures and ROS-generation abilities. Correlation of electronic band structure and ROS will not only aid in better mechanistic assessment of nanotoxicity but will be impactful in designing and developing ROS-based applications ranging from water disinfection to next-generation antibiotics and even cancer therapeutics. Copyright © 2016 Elsevier B.V. All rights reserved.

Electronic and optical properties of the LiCdX (X = N, P, As and Sb) filled-tetrahedral compounds with the Tran–Blaha modified Becke–Johnson density functional

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

Bouhemadou, A., E-mail: a_bouhemadou@yahoo.fr; Bin-Omran, S.; Department of Physics, Faculty of Science & Humanitarian Studies, Salman Bin Abdalaziz University, Alkharj 11942

Highlights: • Electronic and optical properties of the LiCdX compounds have been predicted. • Tran–Blaha-modified Becke–Johnson functional significantly improves the band gap. • We predict a direct band gap in all of the considered LiCdX compounds. • Origin of the peaks in the optical spectra is determined. - Abstract: The structural, electronic and optical properties of the LiCdN, LiCdP, LiCdAs and LiCdSb filled-tetrahedral compounds have been explored from first-principles. The calculated structural parameters are consistent with the available experimental results. Since DFT with the common LDA and GGA underestimates the band gap, we use a new developed functional able tomore » accurately describe the electronic structure of semiconductors, namely the Tran–Blaha-modified Becke–Johnson potential. The four investigated compounds demonstrate semiconducting behavior with direct band gap ranging from about 0.32 to 1.65 eV. The charge-carrier effective masses are evaluated at the topmost valence band and at the bottommost conduction band. The evolution of the value and nature of the energy band gap under pressure effect is also investigated. The frequency-dependent complex dielectric function and some macroscopic optical constants are estimated. The microscopic origins of the structures in the optical spectra are determined in terms of the calculated energy band structures.« less

Polarization-induced Zener tunnel junctions in wide-band-gap heterostructures.

PubMed

Simon, John; Zhang, Ze; Goodman, Kevin; Xing, Huili; Kosel, Thomas; Fay, Patrick; Jena, Debdeep

2009-07-10

The large electronic polarization in III-V nitrides allows for novel physics not possible in other semiconductor families. In this work, interband Zener tunneling in wide-band-gap GaN heterojunctions is demonstrated by using polarization-induced electric fields. The resulting tunnel diodes are more conductive under reverse bias, which has applications for zero-bias rectification and mm-wave imaging. Since interband tunneling is traditionally prohibitive in wide-band-gap semiconductors, these polarization-induced structures and their variants can enable a number of devices such as multijunction solar cells that can operate under elevated temperatures and high fields.

High-efficiency, broad band, high-damage threshold high-index gratings for femtosecond pulse compression.

PubMed

Canova, Frederico; Clady, Raphael; Chambaret, Jean-Paul; Flury, Manuel; Tonchev, Svtelen; Fechner, Renate; Parriaux, Olivier

2007-11-12

High efficiency, broad-band TE-polarization diffraction over a wavelength range centered at 800 nm is obtained by high index gratings placed on a non-corrugated mirror. More than 96% efficiency wide band top-hat diffraction efficiency spectra, as well as more than 1 J/cm(2) damage threshold under 50 fs pulses are demonstrated experimentally. This opens the way to high-efficiency Chirped Pulse Amplification for high average power laser machining by means of all-dielectric structures as well as for ultra-short high energy pulses by means of metal-dielectric structures.

Crystallographic Analysis of Fatigue Crack Initiation Behavior in Coarse-Grained Magnesium Alloy Under Tension-Tension Loading Cycles

NASA Astrophysics Data System (ADS)

Tamada, Kazuhiro; Kakiuchi, Toshifumi; Uematsu, Yoshihiko

2017-07-01

Plane bending fatigue tests are conducted to investigate fatigue crack initiation mechanisms in coarse-grained magnesium alloy, AZ31, under the stress ratios R = -1 and 0.1. The initial crystallographic structures are analyzed by an electron backscatter diffraction method. The slip or twin operation during fatigue tests is identified from the line angle analyses based on Euler angles of the grains. Under the stress ratio R = -1, relatively thick tension twin bands are formed in coarse grains. Subsequently, compression twin or secondary pyramidal slip operates within the tension twin band, resulting in the fatigue crack initiation. On the other hand, under R = 0.1 with tension-tension loading cycles, twin bands are formed on the specimen surface, but the angles of those bands do not correspond to tension twins. Misorientation analyses of c-axes in the matrix grain and twin band reveal that double twins are activated. Under R = 0.1, fatigue crack initiates along the double twin boundaries. The different manners of fatigue crack initiation at R = -1 and 0.1 are related to the asymmetricity of twining under tension and compression loadings. The fatigue strengths under different stress ratios cannot be estimated by the modified Goodman diagram due to the effect of stress ratio on crack initiation mechanisms.

Spin- and Valley-Dependent Electronic Structure in Silicene Under Periodic Potentials

NASA Astrophysics Data System (ADS)

Lu, Wei-Tao; Li, Yun-Fang; Tian, Hong-Yu

2018-03-01

We study the spin- and valley-dependent energy band and transport property of silicene under a periodic potential, where both spin and valley degeneracies are lifted. It is found that the Dirac point, miniband, band gap, anisotropic velocity, and conductance strongly depend on the spin and valley indices. The extra Dirac points appear as the voltage potential increases, the critical values of which are different for electron with different spins and valleys. Interestingly, the velocity is greatly suppressed due to the electric field and exchange field, other than the gapless graphene. It is possible to achieve an excellent collimation effect for a specific spin near a specific valley. The spin- and valley-dependent band structure can be used to adjust the transport, and perfect transmissions are observed at Dirac points. Therefore, a remarkable spin and valley polarization is achieved which can be switched effectively by the structural parameters. Importantly, the spin and valley polarizations are greatly enhanced by the disorder of the periodic potential.

Electronic band structures and optical properties of type-II superlattice photodetectors with interfacial effect.

PubMed

Qiao, Peng-Fei; Mou, Shin; Chuang, Shun Lien

2012-01-30

The electronic band structures and optical properties of type-II superlattice (T2SL) photodetectors in the mid-infrared (IR) range are investigated. We formulate a rigorous band structure model using the 8-band k · p method to include the conduction and valence band mixing. After solving the 8 × 8 Hamiltonian and deriving explicitly the new momentum matrix elements in terms of envelope functions, optical transition rates are obtained through the Fermi's golden rule under various doping and injection conditions. Optical measurements on T2SL photodetectors are compared with our model and show good agreement. Our modeling results of quantum structures connect directly to the device-level design and simulation. The predicted doping effect is readily applicable to the optimization of photodetectors. We further include interfacial (IF) layers to study the significance of their effect. Optical properties of T2SLs are expected to have a large tunable range by controlling the thickness and material composition of the IF layers. Our model provides an efficient tool for the designs of novel photodetectors.

Probing the electronic structure of liquid water with many-body perturbation theory

NASA Astrophysics Data System (ADS)

Pham, Tuan Anh; Zhang, Cui; Schwegler, Eric; Galli, Giulia

2014-03-01

We present a first-principles investigation of the electronic structure of liquid water based on many-body perturbation theory (MBPT), within the G0W0 approximation. The liquid quasiparticle band gap and the position of its valence band maximum and conduction band minimum with respect to vacuum were computed and it is shown that the use of MBPT is crucial to obtain results that are in good agreement with experiment. We found that the level of theory chosen to generate molecular dynamics trajectories may substantially affect the electronic structure of the liquid, in particular, the relative position of its band edges and redox potentials. Our results represent an essential step in establishing a predictive framework for computing the relative position of water redox potentials and the band edges of semiconductors and insulators. Work supported by DOE/BES (Grant No. DE-SC0008938). Work at LLNL was performed under Contract DE-AC52-07NA27344.

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

Phosphor-free, white-light LED under alternating-current operation.

PubMed

Yao, Yu-Feng; Chen, Hao-Tsung; Su, Chia-Ying; Hsieh, Chieh; Lin, Chun-Han; Kiang, Yean-Woei; Yang, C C

2014-11-15

A light-emitting diode structure, consisting of a p-GaN layer, a CdZnO/ZnO quantum-well (QW) structure, a high-temperature-grown ZnO layer, and a GaZnO layer, is fabricated. Under forward bias, the device effectively emits green-yellow light, from the QW structure, at the rim of device mesa. Under reverse bias, electrons in the valence band of the p-GaN layer move into the conduction band of the GaZnO layer, through a QW-state-assisted tunneling process, to recombine with the injected holes in the GaZnO layer, for emitting yellow-red and shallow ultraviolet light over the entire mesa area. Also, carrier recombination in the p-GaN layer produces blue light. By properly designing the thickness of the high-temperature grown ZnO layer, the emission intensity under forward bias can be controlled such that, under alternating-current operation at 60 Hz, the spatial and spectral mixtures of the emitted lights of complementary colors, under forward and reverse biases, result in white light generation based on persistence of vision.

Complete theory of symmetry-based indicators of band topology.

PubMed

Po, Hoi Chun; Vishwanath, Ashvin; Watanabe, Haruki

2017-06-30

The interplay between symmetry and topology leads to a rich variety of electronic topological phases, protecting states such as the topological insulators and Dirac semimetals. Previous results, like the Fu-Kane parity criterion for inversion-symmetric topological insulators, demonstrate that symmetry labels can sometimes unambiguously indicate underlying band topology. Here we develop a systematic approach to expose all such symmetry-based indicators of band topology in all the 230 space groups. This is achieved by first developing an efficient way to represent band structures in terms of elementary basis states, and then isolating the topological ones by removing the subset of atomic insulators, defined by the existence of localized symmetric Wannier functions. Aside from encompassing all earlier results on such indicators, including in particular the notion of filling-enforced quantum band insulators, our theory identifies symmetry settings with previously hidden forms of band topology, and can be applied to the search for topological materials.Understanding the role of topology in determining electronic structure can lead to the discovery, or appreciation, of materials with exotic properties such as protected surface states. Here, the authors present a framework for identifying topologically distinct band-structures for all 3D space groups.

Effect of thermal annealing on structure and optical band gap of Se{sub 66}Te{sub 25}In{sub 9} thin films

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

Dwivedi, D. K.; Pathak, H. P.; Shukla, Nitesh

2015-05-15

Thin films of a-Se{sub 66}Te{sub 25}In{sub 9} have been deposited onto a chemically cleaned glass substrate by thermal evaporation technique under vacuum. Glassy nature of the films has been ascertained by X-ray diffraction pattern. The analysis of absorption spectra, measured at normal incidence, in the spectral range 400-1100 nm has been used for the optical characterization of thin films under investigation. The effect of thermal annealing on structure and optical band gap (E{sub g}) of a-Se{sub 66}Te{sub 25}In{sub 9} have been studied.

Electronic and structural properties of Lu under pressure: Relation to structural phases of the rare-earth metals

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

Min, B.I.; Oguchi, T.; Jansen, H.J.F.

1986-07-15

Ground-state electronic and structural properties of Lu under pressure are investigated with use of the self-consistent all-electron total-energy linear muffin-tin orbital band-structure method within a local-density-functional approximation. Pressure-induced structural transitions are found to occur in the following sequence: hcp--(Sm-type)--dhcp--fcc, which is the same as that observed in the crystal structures of the trivalent rare-earth metals with decreasing atomic number. This structural transition is correlated with the increase in the number of d-italic electrons under pressure.

Low-temperature and low atmospheric pressure infrared reflectance spectroscopy of Mars soil analog materials

NASA Technical Reports Server (NTRS)

Bishop, Janice L.; Pieters, Carle M.

1995-01-01

Infrared reflectance spectra of carefully selected Mars soil analog materials have been measured under low atmospheric pressures and temperatures. Chemically altered montmorillonites containing ferrihydrite and hydrated ferric sulfate complexes are examined, as well as synthetic ferrihydrate and a palagonitic soil from Haleakala, Maui. Reflectance spectra of these analog materials exhibit subtle visible to near-infrared features, which are indicative of nanophase ferric oxides or oxyhydroxides and are similar to features observed in the spectra of the bright regions of Mars. Infrared reflectance spectra of these analogs include hydration features due to structural OH, bound H2O and adsorbed H2O. The spectal character of these hydration features is highly dependent on the sample environment and on the nature of the H2O/OH in the analogs. The behavior of the hydration features near 1.9 micrometers, 2.2 micrometers, 2.7 micrometers, 3 micrometers, and 6 micrometers are reported here in spetra measured under Marslike atmospheric environment. In spectra of these analogs measured under dry Earth atmospheric conditions the 1.9-micrometer band depth is 8-17%; this band is much stonger under moist conditions. Under Marslike atmospheric conditions the 1.9-micrometer feature is broad and barely discernible (1-3% band depth) in spectra of the ferrihydrite and palagonitic soil samples. In comparable spectra of the ferric sulfate-bearing montmorillonite the 1.9-micrometer feature is also broad, but stronger (6% band depth). In the low atmospheric pressure and temperature spectra of the ferrihydrite-bearing montmorillonite this feature is sharper than the other analogs and relatively stronger (6% band depth). Although the intensity of the 3- micrometer band is weaker in spectra of each of the analogs when measured under Marslike conditions, the 3-micromter band remains a dominant feature and is especially broad in spectra of the ferrihydrite and palagonitic soil. The structural OH features observed in these materials at 2.2-2.3 micrometers and 2.27 micrometers remain largely unaffected by the environmental conditions. A shift in the Christiansen feature towards shorter wavelengths has also been observed with decreasing atmospheric pressure and temperature in the midinfrared spectra of these samples.

Low-temperature and low atmospheric pressure infrared reflectance spectroscopy of Mars soil analog materials

NASA Technical Reports Server (NTRS)

Bishop, Janice L.; Pieters, Carle M.

1995-01-01

Infrared reflectance spectra of carefully selected Mars soil analog materials have been measured under low atmospheric pressures and temperatures. Chemically altered montmorillonites containing ferrihydrite and hydrated ferric sulfate complexes are examined, as well as synthetic ferrihydrite and a palagonitic soil from Haleakala, Maui. Reflectance spectra of these analog materials exhibit subtle visible to near-infrared features, which are indicative of nanophase ferric oxides or oxyhydroxides and are similar to features observed in the spectra of the bright regions of Mars. Infrared reflectance spectra of these analogs include hydration features due to structural OH, bound H2O, and adsorbed H2O. The spectral character of these hydration features is highly dependent on the sample environment and on the nature of the H2O/OH in the analogs. The behavior of the hydration features near 1.9 micron, 2.2 micron, 2.7 micron, 3 micron, and 6 microns are reported here in spectra measured under a Marslike atmospheric environment. In spectra of these analogs measured under dry Earth atmospheric conditions the 1.9-micron band depth is 8-17%; this band is much stronger under moist conditions. Under Marslike atmospheric conditions the 1.9-micron feature is broad and barely discernible (1-3% band depth) in spectra of the ferrihydrite and palagonitic soil samples. In comparable spectra of the ferric sulfate-bearing montmorillonite the 1.9-micron feature is also broad, but stronger (6% band depth). In the low atmospheric pressure and temperature spectra of the ferrihydrite-bearing montmorillonite this feature is sharper than the other analogs and relatively stronger (6% band depth). Although the intensity of the 3-micron band is weaker in spectra of each of the analogs when measured under Marslike conditions, the 3-micron band remains a dominant feature and is especially broad in spectra of the ferrihydrite and palagonitic soil. The structural OH features observed in these materials at 2.2-2.3 micron and 2.75 microns remain largely unaffected by the environmental conditions. A shift in the Christiansen feature towards shorter wavelengths has also been observed with decreasing atmospheric pressure and temperature in the midinfrared spectra of these samples.

DFT study on the interfacial properties of vertical and in-plane BiOI/BiOIO3 hetero-structures.

PubMed

Dai, Wen-Wu; Zhao, Zong-Yan

2017-04-12

Composite photocatalysts with hetero-structures usually favor the effective separation of photo-generated carriers. In this study, BiOIO 3 was chosen to form a hetero-structure with BiOI, due to its internal polar field and good lattice matching with BiOI. The interfacial properties and band offsets were focused on and analyzed in detail by DFT calculations. The results show that the charge depletion and accumulation mainly occur in the region near the interface. This effect leads to an interfacial electric field and thus, the photo-generated electron-hole pairs can be easily separated and transferred along opposite directions at the interface, which is significant for the enhancement of the photocatalytic activity. Moreover, according to the analysis of band offsets, the vertical BiOI/BiOIO 3 belongs to the type-II hetero-structure, while the in-plane BiOI/BiOIO 3 belongs to the type-I hetero-structure. The former type of hetero-structure has more favorable effects to enhance the photocatalytic activity of BiOI than that of the latter type of hetero-structure. In the case of the vertical BiOI/BiOIO 3 hetero-structure, photo-generated electrons can move from the conduction band of BiOI to that of BiOIO 3 , while holes can move from the valence band of BiOIO 3 to that of BiOI under solar radiation. In addition, the introduced internal electric field functions as a selector that can promote the separation of photo-generated carriers, resulting in the higher photocatalytic quantum efficiency. These findings illustrate the underlying mechanism for the reported experiments, and can be used as a basis for the design of novel highly efficient composite photocatalysts with hetero-structures.

Electron core ionization in compressed alkali metal cesium

NASA Astrophysics Data System (ADS)

Degtyareva, V. F.

2018-01-01

Elements of groups I and II in the periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc-types, defined by electrostatic (Madelung) energy. Diverse structures were found under high pressure with decrease of the coordination number, packing fraction and symmetry. Formation of complex structures can be understood within the model of Fermi sphere-Brillouin zone interactions and supported by Hume-Rothery arguments. With the volume decrease there is a gain of band structure energy accompanied by a formation of many-faced Brillouin zone polyhedra. Under compression to less than a half of the initial volume the interatomic distances become close to or smaller than the ionic radius which should lead to the electron core ionization. At strong compression it is necessary to assume that for alkali metals the valence electron band overlaps with the upper core electrons, which increases the valence electron count under compression.

Topological Classification of Crystalline Insulators through Band Structure Combinatorics

NASA Astrophysics Data System (ADS)

Kruthoff, Jorrit; de Boer, Jan; van Wezel, Jasper; Kane, Charles L.; Slager, Robert-Jan

2017-10-01

We present a method for efficiently enumerating all allowed, topologically distinct, electronic band structures within a given crystal structure in all physically relevant dimensions. The algorithm applies to crystals without time-reversal, particle-hole, chiral, or any other anticommuting or anti-unitary symmetries. The results presented match the mathematical structure underlying the topological classification of these crystals in terms of K -theory and therefore elucidate this abstract mathematical framework from a simple combinatorial perspective. Using a straightforward counting procedure, we classify all allowed topological phases of spinless particles in crystals in class A . Employing this classification, we study transitions between topological phases within class A that are driven by band inversions at high-symmetry points in the first Brillouin zone. This enables us to list all possible types of phase transitions within a given crystal structure and to identify whether or not they give rise to intermediate Weyl semimetallic phases.

Systematic research on Ag2X (X = O, S, Se, Te) as visible and near-infrared light driven photocatalysts and effects of their electronic structures

NASA Astrophysics Data System (ADS)

Jiang, Wei; Wu, Zhaomei; Zhu, Yingming; Tian, Wen; Liang, Bin

2018-01-01

Four silver chalcogen compounds, Ag2O, Ag2S, Ag2Se and Ag2Te, can be utilized as visible-light-driven photocatalysts. In this research, the electronic structures of these compounds were analyzed by simulation and experiments to systematically reveal the relationship between photocatalytic performance and energetic structure. All four chalcogenides exhibited interesting photocatalytic activities under ultraviolet, visible and near-infrared light. However, their photocatalytic performances and stability significantly depended on the band gap width, and the valence band and conduct band position, which was determined by their composition. Increasing the X atomic number from O to Te resulted in the upward movement of the valence band top and the conduct band bottom, which resulted in narrower band gaps, a wider absorption spectrum, a weaker photo-oxidization capacity, a higher recombination probability of hole and electron pairs, lower quantum efficiency, and worse stability. Among them, Ag2O has the highest photocatalytic performance and stability due to its widest band gap and lowest position of VB and CB. The combined action of photogenerated holes and different radicals, depending on the different electronic structures, including anion ozone radical, hydroxide radical, and superoxide radical, was observed and understood. The results of experimental observations and simulations of the four silver chalcogen compounds suggested that a proper electronic structure is necessary to obtain a balance between photocatalytic performance and absorbable light region in the development of new photocatalysts.

Numerical modelling of Mars supersonic disk-gap-band parachute inflation

NASA Astrophysics Data System (ADS)

Gao, Xinglong; Zhang, Qingbin; Tang, Qiangang

2016-06-01

The transient dynamic behaviour of supersonic disk-gap-band parachutes in a Mars entry environment involving fluid structure interactions is studied. Based on the multi-material Arbitrary Lagrange-Euler method, the coupling dynamic model between a viscous compressible fluid and a flexible large deformation structure of the parachute is solved. The inflation performance of a parachute with a fixed forebody under different flow conditions is analysed. The decelerating parameters of the parachute, including drag area, opening loads, and coefficients, are obtained from the supersonic wind tunnel test data from NASA. Meanwhile, the evolution of the three-dimensional shape of the disk-gap-band parachute during supersonic inflation is presented, and the structural dynamic behaviour of the parachute is predicted. Then, the influence of the presence of the capsule on the flow field of the parachute is investigated, and the wake of unsteady fluid and the distribution of shock wave around the supersonic parachute are presented. Finally, the structural dynamic response of the canopy fabric under high-pressure conditions is comparatively analysed. The results show that the disk-gap-band parachute is well inflated without serious collapse. As the Mach numbers increase from 2.0 to 2.5, the drag coefficients gradually decrease, along with a small decrease in inflation time, which corresponds with test results, and proves the validity of the method proposed in this paper.

First-principles studies of electric field effects on the electronic structure of trilayer graphene

NASA Astrophysics Data System (ADS)

Wang, Yun-Peng; Li, Xiang-Guo; Fry, James N.; Cheng, Hai-Ping

2016-10-01

A gate electric field is a powerful way to manipulate the physical properties of nanojunctions made of two-dimensional crystals. To simulate field effects on the electronic structure of trilayer graphene, we used density functional theory in combination with the effective screening medium method, which enables us to understand the field-dependent layer-layer interactions and the fundamental physics underlying band gap variations and the resulting band modifications. Two different graphene stacking orders, Bernal (or ABC) and rhombohedral (or ABA), were considered. In addition to confirming the experimentally observed band gap opening in ABC-stacked and the band overlap in ABA-stacked trilayer systems, our results reveal rich physics in these fascinating systems, where layer-layer couplings are present but some characteristics features of single-layer graphene are partially preserved. For ABC stacking, the electric-field-induced band gap size can be tuned by charge doping, while for ABA band the tunable quantity is the band overlap. Our calculations show that the electronic structures of the two stacking orders respond very differently to charge doping. We find that in the ABA stacking hole doping can reopen a band gap in the band-overlapping region, a phenomenon distinctly different from electron doping. The physical origins of the observed behaviors were fully analyzed, and we conclude that the dual-gate configuration greatly enhances the tunability of the trilayer systems.

Infrared and Terahertz Lasers on SI Using Novel Group-IV Alloys

DTIC Science & Technology

2011-11-30

gain at 2,883 nm is comparable with those of many conventional III-V semiconductor lasers. On the other hand, a waveguide design was also presented ...other conduction-band valleys (", X) are above the L-valley band edge of the Ge0.76Si0.19Sn0.05 barrier. This band alignment presents a desirable...the QCL structure based upon Ge/ Ge0.76Si0.19Sn0.05 QWs. Only L-valley conduction- band lineups are shown in the potential diagram under an applied

Origins of Fermi-level pinning on GaN and InN polar and nonpolar surfaces

NASA Astrophysics Data System (ADS)

Segev, D.; Van de Walle, C. G.

2006-10-01

Using band structure and total energy methods, we study the atomic and electronic structures of the polar (+c and - c plane) and nonpolar (a and m plane) surfaces of GaN and InN. We identify two distinct microscopic origins for Fermi-level pinning on GaN and InN, depending on surface stoichiometry and surface polarity. At moderate Ga/N ratios unoccupied gallium dangling bonds pin the Fermi level on n-type GaN at 0.5 0.7 eV below the conduction-band minimum. Under highly Ga-rich conditions metallic Ga adlayers lead to Fermi-level pinning at 1.8 eV above the valence-band maximum. We also explain the source of the intrinsic electron accumulation that has been universally observed on polar InN surfaces. It is caused by In-In bonds leading to occupied surface states above the conduction-band minimum. We predict that such a charge accumulation will be absent on the nonpolar surfaces of InN, when prepared under specific conditions.

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.

Observation of Dirac-like energy band and ring-torus Fermi surface associated with the nodal line in topological insulator CaAgAs

NASA Astrophysics Data System (ADS)

Takane, Daichi; Nakayama, Kosuke; Souma, Seigo; Wada, Taichi; Okamoto, Yoshihiko; Takenaka, Koshi; Yamakawa, Youichi; Yamakage, Ai; Mitsuhashi, Taichi; Horiba, Koji; Kumigashira, Hiroshi; Takahashi, Takashi; Sato, Takafumi

2018-01-01

One of key challenges in current material research is to search for new topological materials with inverted bulk-band structure. In topological insulators, the band inversion caused by strong spin-orbit coupling leads to opening of a band gap in the entire Brillouin zone, whereas an additional crystal symmetry such as point-group and nonsymmorphic symmetries sometimes prohibits the gap opening at/on specific points or line in momentum space, giving rise to topological semimetals. Despite many theoretical predictions of topological insulators/semimetals associated with such crystal symmetries, the experimental realization is still relatively scarce. Here, using angle-resolved photoemission spectroscopy with bulk-sensitive soft-x-ray photons, we experimentally demonstrate that hexagonal pnictide CaAgAs belongs to a new family of topological insulators characterized by the inverted band structure and the mirror reflection symmetry of crystal. We have established the bulk valence-band structure in three-dimensional Brillouin zone, and observed the Dirac-like energy band and ring-torus Fermi surface associated with the line node, where bulk valence and conducting bands cross on a line in the momentum space under negligible spin-orbit coupling. Intriguingly, we found that no other bands cross the Fermi level and therefore the low-energy excitations are solely characterized by the Dirac-like band. CaAgAs provides an excellent platform to study the interplay among low-energy electron dynamics, crystal symmetry, and exotic topological properties.

Local microstructure evolution at shear bands in metallic glasses with nanoscale phase separation

PubMed Central

He, Jie; Kaban, Ivan; Mattern, Norbert; Song, Kaikai; Sun, Baoan; Zhao, Jiuzhou; Kim, Do Hyang; Eckert, Jürgen; Greer, A. Lindsay

2016-01-01

At room temperature, plastic flow of metallic glasses (MGs) is sharply localized in shear bands, which are a key feature of the plastic deformation in MGs. Despite their clear importance and decades of study, the conditions for formation of shear bands, their structural evolution and multiplication mechanism are still under debate. In this work, we investigate the local conditions at shear bands in new phase-separated bulk MGs containing glassy nanospheres and exhibiting exceptional plasticity under compression. It is found that the glassy nanospheres within the shear band dissolve through mechanical mixing driven by the sharp strain localization there, while those nearby in the matrix coarsen by Ostwald ripening due to the increased atomic mobility. The experimental evidence demonstrates that there exists an affected zone around the shear band. This zone may arise from low-strain plastic deformation in the matrix between the bands. These results suggest that measured property changes originate not only from the shear bands themselves, but also from the affected zones in the adjacent matrix. This work sheds light on direct visualization of deformation-related effects, in particular increased atomic mobility, in the region around shear bands. PMID:27181922

Temperature control of the ultra-short laser pulse compression in a one-dimensional photonic band gap structure with nematic liquid crystal as a defect layer

NASA Astrophysics Data System (ADS)

Shiri, Ramin; Safari, Ebrahim; Bananej, Alireza

2018-04-01

We investigate numerically the controllable chirped pulse compression in a one-dimensional photonic structure containing a nematic liquid crystal defect layer using the temperature dependent refractive index of the liquid crystal. We consider the structure under irradiation by near-infrared ultra-short laser pulses polarized parallel to the liquid crystal director at a normal angle of incidence. It is found that the dispersion behaviour and consequently the compression ability of the system can be changed in a controlled manner due to the variation in the defect temperature. When the temperature increased from 290 to 305 K, the transmitted pulse duration decreased from 75 to 42 fs in the middle of the structure, correspondingly. As a result, a novel low-loss tunable pulse compressor with a really compact size and high compression factor is achieved. The so-called transfer matrix method is utilized for numerical simulations of the band structure and reflection/transmission spectra of the structure under investigation.

Dissepiments, density bands and signatures of thermal stress in Porites skeletons

NASA Astrophysics Data System (ADS)

DeCarlo, Thomas M.; Cohen, Anne L.

2017-09-01

The skeletons of many reef-building corals are accreted with rhythmic structural patterns that serve as valuable sclerochronometers. Annual high- and low-density band couplets, visible in X-radiographs or computed tomography scans, are used to construct age models for paleoclimate reconstructions and to track variability in coral growth over time. In some corals, discrete, anomalously high-density bands, called "stress bands," preserve information about coral bleaching. However, the mechanisms underlying the formation of coral skeletal density banding remain unclear. Dissepiments—thin, horizontal sheets of calcium carbonate accreted by the coral to support the living polyp—play a key role in the upward growth of the colony. Here, we first conducted a vital staining experiment to test whether dissepiments were accreted with lunar periodicity in Porites coral skeleton, as previously hypothesized. Over 6, 15, and 21 months, dissepiments consistently formed in a 1:1 ratio to the number of full moons elapsed over each study period. We measured dissepiment spacing to reconstruct multiple years of monthly skeletal extension rates in two Porites colonies from Palmyra Atoll and in another from Palau that bleached in 1998 under anomalously high sea temperatures. Spacing between successive dissepiments exhibited strong seasonality in corals containing annual density bands, with narrow (wide) spacing associated with high (low) density, respectively. A high-density "stress band" accreted during the 1998 bleaching event was associated with anomalously low dissepiment spacing and missed dissepiments, implying that thermal stress disrupts skeletal extension. Further, uranium/calcium ratios increased within stress bands, indicating a reduction in the carbonate ion concentration of the coral's calcifying fluid under stress. Our study verifies the lunar periodicity of dissepiments, provides a mechanistic basis for the formation of annual density bands in Porites, and reveals the underlying cause of high-density stress bands.

Near infrared photoluminescence properties of porous silicon prepared under the influence of light illumination

NASA Astrophysics Data System (ADS)

Hamadeh, H.; Naddaf, M.; Jazmati, A.

2008-12-01

Porous silicon (PS) has been prepared by anodic etching of boron doped silicon under the influence of monochromatic light illumination. The optical properties of the PS samples have been investigated using temperature dependent photoluminescence (PL) spectroscopy. An overall enhancement of the infrared luminescence yield is caused by the light illumination. In the visible spectral range, changes at the low energy side of the broad PL band were observed. In the near infrared spectral range, a new PL band at 850 nm, which is strongly correlated with light illumination, was detected. The new PL band disappears once blue light is used, whereas an increase in its intensity is observed, when the etching is performed under the illumination of light with wavelengths close to the band gap. By increasing the temperature, the 850 nm transition band grows at the expense of the main near infrared transition at 1100 nm. The recombination characteristics of this PL band are indicative of its extrinsic nature. The macroscopic morphology shows strong dependence on the wavelength of the illumination light. Photoassisted preparation could provide a tool for the control of the optical and structural properties of PS.

Vibration isolation design for periodically stiffened shells by the wave finite element method

NASA Astrophysics Data System (ADS)

Hong, Jie; He, Xueqing; Zhang, Dayi; Zhang, Bing; Ma, Yanhong

2018-04-01

Periodically stiffened shell structures are widely used due to their excellent specific strength, in particular for aeronautical and astronautical components. This paper presents an improved Wave Finite Element Method (FEM) that can be employed to predict the band-gap characteristics of stiffened shell structures efficiently. An aero-engine casing, which is a typical periodically stiffened shell structure, was employed to verify the validation and efficiency of the Wave FEM. Good agreement has been found between the Wave FEM and the classical FEM for different boundary conditions. One effective wave selection method based on the Wave FEM has thus been put forward to filter the radial modes of a shell structure. Furthermore, an optimisation strategy by the combination of the Wave FEM and genetic algorithm was presented for periodically stiffened shell structures. The optimal out-of-plane band gap and the mass of the whole structure can be achieved by the optimisation strategy under an aerodynamic load. Results also indicate that geometric parameters of stiffeners can be properly selected that the out-of-plane vibration attenuates significantly in the frequency band of interest. This study can provide valuable references for designing the band gaps of vibration isolation.

Electronic structure and optical properties of Ta-doped and (Ta, N)-codoped SrTiO3 from hybrid functional calculations

NASA Astrophysics Data System (ADS)

Liu, Yanyu; Zhou, Wei; Wu, Ping

2017-02-01

A systematic study has been carried out to research the effect of Ta monodoping and (Ta, N)-codoping on the electronic structure and optical properties of SrTiO3. The results indicate that the incorporation of N into the SrTiO3 lattice is in favor of the substitution of Ta at a Ti site, which is the most favorable structure with respect to both the energetic stability and high photocatalytic activity. Furthermore, the carrier recombination centers induced by Ta monodoping are passivated in the (Ta, N)-codoped SrTiO3 system with Ta at a Ti site. Simultaneous incorporation of N and Ta results in a band gap decreasing about 0.7 eV due to the appearance of the new states hybridized by N-p states with the O-p states above the valence band. The band alignment verifies that the (Ta, N)-codoped SrTiO3 simultaneously meets the criteria of band-edge energetic positions and band gap for the overall water splitting under visible light.

Interacting quasi-band theory for electronic states in compound semiconductor alloys: Wurtzite structure

NASA Astrophysics Data System (ADS)

Kishi, Ayaka; Oda, Masato; Shinozuka, Yuzo

2016-05-01

This paper reports on the electronic states of compound semiconductor alloys of wurtzite structure calculated by the recently proposed interacting quasi-band (IQB) theory combined with empirical sp3 tight-binding models. Solving derived quasi-Hamiltonian 24 × 24 matrix that is characterized by the crystal parameters of the constituents facilitates the calculation of the conduction and valence bands of wurtzite alloys for arbitrary concentrations under a unified scheme. The theory is applied to III-V and II-VI wurtzite alloys: cation-substituted Al1- x Ga x N and Ga1- x In x N and anion-substituted CdS1- x Se x and ZnO1- x S x . The obtained results agree well with the experimental data, and are discussed in terms of mutual mixing between the quasi-localized states (QLS) and quasi-average bands (QAB): the latter bands are approximately given by the virtual crystal approximation (VCA). The changes in the valence and conduction bands, and the origin of the band gap bowing are discussed on the basis of mixing character.

Study on the energy band structure and photoelectrochemical performances of spinel Li{sub 4}Ti{sub 5}O{sub 12}

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

Ge, Hao; Tian, Hui; Song, Hua

2015-01-15

Highlights: • Spinel Li{sub 4}Ti{sub 5}O{sub 12} possesses more positive potential of valence band and wider band gap than TiO{sub 2}. • Spinel Li{sub 4}Ti{sub 5}O{sub 12} displays typical n-type semiconductor characteristic and excellent UV-excitateded photocatalysis activity. • Our preliminary study will open new perspectives in investigation of other lithium-based compounds for new photocatalysts. - Abstract: Energy band structure, photoelectrochemical performances and photocatalysis activity of spinel Li{sub 4}Ti{sub 5}O{sub 12} are investigated for the first time in this paper. Li{sub 4}Ti{sub 5}O{sub 12} possesses more positive valence band potential and wider band gap than TiO{sub 2} due to its valencemore » band consisting of Li{sub 1s} and Ti{sub 3d} orbitals mixed with O{sub 2p}. Li{sub 4}Ti{sub 5}O{sub 12} shows typical photocatalysis material characteristics and excellent photocatlytic activity under UV irradiation.« less

Role of the Z band in the mechanical properties of the heart.

PubMed

Goldstein, M A; Schroeter, J P; Michael, L H

1991-05-01

In striated muscle the mechanism of contraction involves the cooperative movement of contractile and elastic components. This review emphasizes a structural approach that describes the cellular and extracellular components with known anatomical, biochemical, and physical properties that make them candidates for these contractile and elastic components. Classical models of contractile and elastic elements and their underlying assumptions are presented. Mechanical properties of cardiac and skeletal muscle are compared and contrasted and then related to ultrastructure. Information from these approaches leads to the conclusion that the Z band is essential for muscle contraction. Our review of Z band structure shows the Z band at the interface where extracellular components meet the cell surface. The Z band is also the interface from cell surface to myofibril, from extra-myofibrillar to myofibril, and finally from sarcomere to sarcomere. Our studies of Z band in defined physiologic states show that this lattice is an integral part of the contractile elements and can function as an elastic component. The Z band is a complex dynamic lattice uniquely suited to play several roles in muscle contraction.

Monazite-type SrCr O 4 under compression

DOE PAGES

Gleissner, J.; Errandonea, Daniel; Segura, A.; ...

2016-10-20

We report a high-pressure study of monoclinic monazite-type SrCrO 4 up to 26 GPa. Therein we combined x-ray diffraction, Raman, and optical-absorption measurements with ab initio calculations, to find a pressure-induced structural phase transition of SrCrO 4 near 8-9 GPa. Evidence of a second phase transition was observed at 10-13 GPa. The crystal structures of the high-pressure phases were assigned to the tetragonal scheelite-type and monoclinic AgMnO 4-type structures. Both transitions produce drastic changes in the electronic band gap and phonon spectrum of SrCrO 4. We determined the pressure evolution of the band gap for the low- and high-pressure phasesmore » as well as the frequencies and pressure dependencies of the Raman-active modes. In all three phases most Raman modes harden under compression, however the presence of low-frequency modes which gradually soften is also detected. In monazite-type SrCrO 4, the band gap blueshifts under compression, but the transition to the scheelite phase causes an abrupt decrease of the band gap in SrCrO 4. Calculations showed good agreement with experiments and were used to better understand the experimental results. From x-ray-diffraction studies and calculations we determined the pressure dependence of the unit-cell parameters of the different phases and their ambient-temperature equations of state. The results are compared with the high-pressure behavior of other monazites, in particular PbCrO 4. A comparison of the high-pressure behavior of the electronic properties of SrCrO 4 (SrWO 4) and PbCrO 4 (PbWO 4) will also be made. Lastly, the possible occurrence of a third structural phase transition is discussed.« less

Electronic and phononic modulation of MoS2 under biaxial strain

NASA Astrophysics Data System (ADS)

Moghadasi, A.; Roknabadi, M. R.; Ghorbani, S. R.; Modarresi, M.

2017-12-01

Dichalcogenides of transition metals are attractive material due to its unique properties. In this work, it has been investigated the electronic band structure, phonon spectrum and heat capacity of MoS2 under the applied tensile and compressive biaxial strain using the density functional theory. The Molybdenum disulfide under compressive (tensile) strain up to 6% (10%) has stable atomic structure without any negative frequency in the phonon dispersion curves. The tensile biaxial strain reduces the energy gap in the electronic band structure and the optical-acoustic gap in phonon dispersion curves. The tensile biaxial strain also increases the specific heat capacity. On the other hand, the compressive biaxial strain in this material increases phonon gap and reduces the heat capacity and the electronic band gap. The phonon softening/hardening is reported for tensile/compressive biaxial strain in MoS2. We report phonon hardening for out of plane ZA mode in the presence of both tensile and compressive strains. Results show that the linear variation of specific heat with strain (CV ∝ε) and square dependency of specific heat with the temperature (CV ∝T2) for low temperature regime. The results demonstrate that the applied biaxial strain tunes the electronic energy gap and modifies the phonon spectrum of MoS2.

Silicon micromechanical sensors model of piezoresistivity

NASA Astrophysics Data System (ADS)

Lysko, Jan M.

2001-08-01

Application of the piezo resistivity model to estimate valence and conduction bands shifts induced by the mechanical stress is presented. Parameters of the silicon pressure and acceleration sensor, which are under development in the ITE, Warsaw, were used. Geometrical and technological data were used in calculations of the silicon energy band structure and longitudinal coefficient of the piezo resistivity.(pi) L.

Thyroid Hormone-Dependent Formation of a Subcortical Band Heterotopia (SBH) in the Neonatal Brain is not Exacerbated Under Conditions of Low Dietary Iron

EPA Science Inventory

Thyroid hormones (TH) are critical for brain development. Modest TH insufficiency in pregnant rats induced by propylthiouracil (PTU) results in formation of a structural abnormality, a subcortical band heterotopia (SBH), in brains of offspring. PTU reduces TH by inhibiting the s...

A Ku-band magnetically insulated transmission line oscillator with overmoded slow-wave-structure

NASA Astrophysics Data System (ADS)

Jiang, Tao; He, Jun-Tao; Zhang, Jian-De; Li, Zhi-Qiang; Ling, Jun-Pu

2016-12-01

In order to enhance the power capacity, an improved Ku-band magnetically insulated transmission line oscillator (MILO) with overmoded slow-wave-structure (SWS) is proposed and investigated numerically and experimentally. The analysis of the dispersion relationship and the resonant curve of the cold test indicate that the device can operate at the near π mode of the TM01 mode, which is useful for mode selection and control. In the particle simulation, the improved Ku-band MILO generates a microwave with a power of 1.5 GW and a frequency of 12.3 GHz under an input voltage of 480 kV and input current of 42 kA. Finally, experimental investigation of the improved Ku-band MILO is carried out. A high-power microwave (HPM) with an average power of 800 MW, a frequency of 12.35 GHz, and pulse width of 35 ns is generated under a diode voltage of 500 kV and beam current of 43 kA. The consistency between the experimental and simulated far-field radiation pattern confirms that the operating mode of the improved Ku-band MILO is well controlled in π mode of the TM01 mode. Project supported partly by the National Natural Science Foundation of China (Grant No. 61171021).

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.

Electronic localization in an extreme 1-D conductor: the organic salt (TTDM-TTF) [Au(mnt)

NASA Astrophysics Data System (ADS)

Lopes, E. B.; Alves, H.; Ribera, E.; Mas-Torrent, M.; Auban-Senzier, P.; Canadell, E.; Henriques, R. T.; Almeida, M.; Molins, E.; Veciana, J.; Rovira, C.; Jérome, D.

2002-09-01

This article reports the investigation of a new low-dimensional organic salt, (TTDM-TTF)2 [ Au(mnt)2] , by single crystal X-ray diffraction, static magnetic susceptibility, EPR, thermopower, electrical resistivity measurements under pressure up to 25 kbar and band structure calculations. The crystal structure consists in a dimerized head to tail stacking of TTDM-TTF molecules separated by layers of orthogonal Au(mnt)2 anions. The absence of overlap between neighboring chains coming from this particular crystal structure leads to an extreme one-dimensionality (1-D) for which the carriers of the half-filled conduction band become strongly localized in a Mott-Hubbard insulating state. This material is the first 1-D conductor in which the Mott-Hubbard insulating character cannot be suppressed under pressure.

Strain tuning of electronic properties of various dimension elemental tellurium with broken screw symmetry

NASA Astrophysics Data System (ADS)

Xue, Xiong-Xiong; Feng, Ye-Xin; Liao, Lei; Chen, Qin-Jun; Wang, Dan; Tang, Li-Ming; Chen, Keqiu

2018-03-01

We present a systematical study of atomic structures and electronic properties of various dimension tellurium (Te) with broken intrinsical screw symmetry by applying reasonable strain. It is demonstrated that (i) bulk trigonal Te has degenerate Weyl nodes around the H point near the Fermi energy, and this degeneracy will be broken by introducing the selenium (Se) atom through creating the inner unsymmetrical strain, instead of external shear strain. (ii) 2D structures of tetragonal Te (t-Te) and 1T-MoS2-like Te (1T-Te) show direct and indirect band gap, respectively. Under the uniform biaxial compressive (BC) strain, monolayer of t-Te shows the direct-to-indirect band gap transition, while 1T-Te monolayer has a band gap transition firstly from indirect to direct and then from direct to indirect. Their effective masses of hole and electron can be effectively tuned by BC strain. (iii) One-dimensional (1D) structures of single helix, triangular Te and hexagonal Te nanowires display the obvious quantum confinement effect on the band structure and different sensitivity to the effect of uniaxial compressive strain.

Zn x Cd1-x S tunable band structure-directing photocatalytic activity and selectivity of visible-light reduction of CO2 into liquid solar fuels

NASA Astrophysics Data System (ADS)

Tang, Lanqin; Kuai, Libang; Li, Yichang; Li, Haijin; Zhou, Yong; Zou, Zhigang

2018-02-01

A series of Zn x Cd1-x S monodispersed nanospheres were successfully synthesized with tunable band structures. As-prepared Zn x Cd1-x S solid solutions show much enhanced photocatalytic efficiency for CO2 photoreduction in aqueous solutions under visible light irradiation, relative to pure CdS analog. Methanol (CH3OH) and acetaldehyde (CH3CHO) are the major products of CO2 photoreduction for the solid solutions with x = 0, 0.2, and 0.5. Interestingly, Zn0.8Cd0.2S photocatalyst with a wide band gap can also additionally generate ethanol (CH3CH2OH) besides CH3OH and CH3CHO. The balance between the band structure-directing redox capacity and light absorption should be considered to influence both product yield and selectivity of CO2 photoreduction. The possible photoreduction mechanism was tentatively proposed.

Tuning the band gap in silicene by oxidation.

PubMed

Du, Yi; Zhuang, Jincheng; Liu, Hongsheng; Xu, Xun; Eilers, Stefan; Wu, Kehui; Cheng, Peng; Zhao, Jijun; Pi, Xiaodong; See, Khay Wai; Peleckis, Germanas; Wang, Xiaolin; Dou, Shi Xue

2014-10-28

Silicene monolayers grown on Ag(111) surfaces demonstrate a band gap that is tunable by oxygen adatoms from semimetallic to semiconducting type. With the use of low-temperature scanning tunneling microscopy, we find that the adsorption configurations and amounts of oxygen adatoms on the silicene surface are critical for band gap engineering, which is dominated by different buckled structures in √13 × √13, 4 × 4, and 2√3 × 2√3 silicene layers. The Si-O-Si bonds are the most energy-favored species formed on √13 × √13, 4 × 4, and 2√3 × 2√3 structures under oxidation, which is verified by in situ Raman spectroscopy as well as first-principles calculations. The silicene monolayers retain their structures when fully covered by oxygen adatoms. Our work demonstrates the feasibility of tuning the band gap of silicene with oxygen adatoms, which, in turn, expands the base of available two-dimensional electronic materials for devices with properties that is hardly achieved with graphene oxide.

Photoluminescence and Band Alignment of Strained GaAsSb/GaAs QW Structures Grown by MBE on GaAs

PubMed Central

Sadofyev, Yuri G.; Samal, Nigamananda

2010-01-01

An in-depth optimization of growth conditions and investigation of optical properties including discussions on band alignment of GaAsSb/GaAs quantum well (QW) on GaAs by molecular beam epitaxy (MBE) are reported. Optimal MBE growth temperature of GaAsSb QW is found to be 470 ± 10 °C. GaAsSb/GaAs QW with Sb content ~0.36 has a weak type-II band alignment with valence band offset ratio QV ~1.06. A full width at half maximum (FWHM) of ~60 meV in room temperature (RT) photoluminescence (PL) indicates fluctuation in electrostatic potential to be less than 20 meV. Samples grown under optimal conditions do not exhibit any blue shift of peak in RT PL spectra under varying excitation.

Dual-band reflective polarization converter based on slotted wire resonators

NASA Astrophysics Data System (ADS)

Li, Fengxia; Zhang, Linbo; Zhou, Peiheng; Chen, Haiyan; Zhao, Rui; Zhou, Yang; Liang, Difei; Lu, Haipeng; Deng, Longjiang

2018-02-01

A dual-band and high-efficiency reflective linear polarization converter composed of a layer of slotted metal wires has been proposed. Both the simulated and experimental results indicate that the structure can convert a linearly polarized wave to its cross-polarized state for two distinct frequency bands under normal incidence: 9.8-15.1 and 19.2-25.7 GHz. This phenomenon is attributed to a resonance that corresponds to the "trapped mode" at 15.8 GHz. This mode is stable with structural parameters and incident angle at a relatively wide range, and thus becomes promising for dual-band (also multiband) devices design. By surface current distribution and electric field analysis, the operation mechanism has been illuminated, especially for the "trapped mode", identified by the equally but also oppositely directed currents in each unit cell.

Magneto-electronic properties of graphene nanoribbons in the spatially modulated electric field

NASA Astrophysics Data System (ADS)

Chen, S. C.; Wang, T. S.; Lee, C. H.; Lin, M. F.

2008-09-01

The Peierls tight-binding model with the nearest-neighbor interactions is used to calculate the magneto-electronic structure of graphene nanoribbons under a spatially modulated electric field along the y-axis. A uniform perpendicular magnetic field could make energy dispersions change into the quasi-Landau levels. Such levels are composed of the dispersionless and parabolic energy bands. A spatially modulated electric field would further induce a lot of oscillating parabolic bands with several band-edge states. It drastically modifies energy dispersions, alters subband spacings, destroys symmetry of energy spectrum about k=0, and changes features of band-edge states (number and energy). The above-mentioned magneto-electronic structures are directly reflected in density of states (DOS). The modulation effect changes shape, number, positions, and intensities of peaks in DOS. The predicted result could be tested by the optical measurements.

Edge effects on band gap energy in bilayer 2H-MoS{sub 2} under uniaxial strain

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

Dong, Liang; Wang, Jin; Dongare, Avinash M., E-mail: dongare@uconn.edu

2015-06-28

The potential of ultrathin MoS{sub 2} nanostructures for applications in electronic and optoelectronic devices requires a fundamental understanding in their electronic structure as a function of strain. Previous experimental and theoretical studies assume that an identical strain and/or stress state is always maintained in the top and bottom layers of a bilayer MoS{sub 2} film. In this study, a bilayer MoS{sub 2} supercell is constructed differently from the prototypical unit cell in order to investigate the layer-dependent electronic band gap energy in a bilayer MoS{sub 2} film under uniaxial mechanical deformations. The supercell contains an MoS{sub 2} bottom layer andmore » a relatively narrower top layer (nanoribbon with free edges) as a simplified model to simulate the as-grown bilayer MoS{sub 2} flakes with free edges observed experimentally. Our results show that the two layers have different band gap energies under a tensile uniaxial strain, although they remain mutually interacting by van der Waals interactions. The deviation in their band gap energies grows from 0 to 0.42 eV as the uniaxial strain increases from 0% to 6% under both uniaxial strain and stress conditions. The deviation, however, disappears if a compressive uniaxial strain is applied. These results demonstrate that tensile uniaxial strains applied to bilayer MoS{sub 2} films can result in distinct band gap energies in the bilayer structures. Such variations need to be accounted for when analyzing strain effects on electronic properties of bilayer or multilayered 2D materials using experimental methods or in continuum models.« less

Electronic, optical and photocatalytic behavior of Mn, N doped and co-doped TiO{sub 2}: Experiment and simulation

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

Zhao, Ya Fei; Li, Can, E-mail: canli1983@gmail.com; Lu, Song

2016-03-15

The crystal phase structure, surface morphology, chemical states and optical properties of Mn, N mono-doped and co-doped TiO{sub 2} nanoparticles were investigated by X-ray powder diffractometry, Raman spectra, scanning electron microscopy, X-ray photoelectron spectroscopy and UV–vis diffuse reflectance spectroscopy. Meanwhile, geometry structures, formation energies, electronic and optical properties of all systems have been also analyzed by density functional theory. The results showed that the band gap values and the carrier mobility in the valence band, conduction band and impurity levels have a synergetic influence on the visible-light absorption and photocatalytic activity of the doped TiO{sub 2}. The number and themore » carrier mobility of impurity level jointly influence the photocatalytic activity of catalyst under visible-light. Especially, the photocatalytic activity of Mn-2N co-doped TiO{sub 2} beyond three-fold than that of pure TiO{sub 2} under visible-light. - Graphical abstract: The ILs formed by N-2p orbital in N single doped specimen lie above the VB, while the ILs formed by Mn-3d orbital in Mn single doped specimen appear below the CB. However, a large amount of ILs formed by N-2p orbital and Mn-3d orbital in N and Mn codoped specimens. The band gap values and the carrier mobility in the valence band, conduction band and impurity levels have a synergetic influence on the visible-light absorption and photocatalytic activity of the doped TiO{sub 2}. The number and the carrier mobility of impurity level jointly influence the photocatalytic activity of catalyst under visible-light.« less

Light emission of heavily doped AlGaN structures under optical pumping

NASA Astrophysics Data System (ADS)

Bokhan, P. A.; Fateev, N. V.; Osinnykh, I. V.; Malin, T. V.; Zakrevsky, Dm. E.; Zhuravlev, K. S.; Wei, Xin; Li, Jian; Chen, Lianghui

2018-04-01

Spectral, temporal and polarization characteristics of spontaneous and stimulated luminescence of Al0.5Ga0.5N/AlN structures grown by molecular beam epitaxy were studied at the optical pulsed pumping with λ = 266 nm. Samples with a high degree of silicon doping were investigated. The vast majority of radiation falls on transitions within the band gap between the levels of defects. As a result, the radiation band embracing the whole visible range of more than 300 THz is observed in both spontaneous radiation and induced luminescence. In spontaneous radiation the band has a smooth spectral intensity distribution over the wavelengths, whereas induced radiation has its sharp peaks corresponding to the mode structure of the planar waveguide. The measured gain of the active medium is g ≈ 70 cm‑1 for a weak signal.

Study of the spectra of silica colloidal crystals with assembled silver obtained from a photolysis method

NASA Astrophysics Data System (ADS)

Li, Wenjiang; He, Jinglong; He, Sailing

2005-02-01

The colorful artificial 3D silica colloidal crystals (opal) were prepared through self-assembly of silica spheres in the visible frequency range. We directly synthesized nano silver particles in the void of the silica artificial opal film using the photolysis of silver nitrate under UV light, nano silver particles were self-deposited around the surface of silica sphere. The shifts of the stop band of the artificial crystals after exposing different time under UV light were studied. Synthetic silica opal with three-dimensional (3D) structure is potentially useful for the development of diffractive optical devices, micro mechanical systems, and sensory elements because photonic band gaps obtained from self-assembled closely packed periodic structures.

Electronic properties and structural phase transition in A4 [M4O4] (A=Li, Na, K and Rb; M=Ag and Cu): A first principles study

NASA Astrophysics Data System (ADS)

Umamaheswari, R.; Yogeswari, M.; Kalpana, G.

2013-02-01

Self-consistent scalar relativistic band structure calculations for AMO (A=Li, Na, K and Rb; M=Ag and Cu) compounds have been performed using the tight-binding linear muffin-tin orbital (TB-LMTO) method within the local density approximation (LDA). At ambient conditions, these compounds are found to crystallize in tetragonal KAgO-type structure with two different space group I-4m2 and I4/mmm. Nowadays, hypothetical structures are being considered to look for new functional materials. AMO compounds have stoichiometry similar to eight-electron half-Heusler materials of type I-I-VI which crystallizes in cubic (C1b) MgAgAs-type structure with space group F-43m. For all these compounds, by interchanging the positions of atoms in the hypothetical cubic structure, three phases (α, β and γ) are formed. The energy-volume relation for these compounds in tetragonal KAgO-type structure and cubic α, β and γ phases of related structure have been obtained. Under ambient conditions these compounds are more stable in tetragonal KAgO-type (I4/mmm) structure. The total energies calculated within the atomic sphere approximation (ASA) were used to determine the ground state properties such as equilibrium lattice parameters, c/a ratio, bulk modulus, cohesive energy and are compared with the available experimental results. The results of the electronic band structure calculations at ambient condition show that LiCuO and NaMO are indirect band gap semiconductors whereas KMO and RbMO are direct band gap semiconductors. At high pressure the band gap decreases and the phenomenon of band overlap metallization occur. Also these compounds undergo structural phase transition from tetragonal I-4m2 phase to cubic α-phase and transition pressures were calculated.

Dirac cones in isogonal hexagonal metallic structures

NASA Astrophysics Data System (ADS)

Wang, Kang

2018-03-01

A honeycomb hexagonal metallic lattice is equivalent to a triangular atomic one and cannot create Dirac cones in its electromagnetic wave spectrum. We study in this work the low-frequency electromagnetic band structures in isogonal hexagonal metallic lattices that are directly related to the honeycomb one and show that such structures can create Dirac cones. The band formation can be described by a tight-binding model that allows investigating, in terms of correlations between local resonance modes, the condition for the Dirac cones and the consequence of the third structure tile sustaining an extra resonance mode in the unit cell that induces band shifts and thus nonlinear deformation of the Dirac cones following the wave vectors departing from the Dirac points. We show further that, under structure deformation, the deformations of the Dirac cones result from two different correlation mechanisms, both reinforced by the lattice's metallic nature, which directly affects the resonance mode correlations. The isogonal structures provide new degrees of freedom for tuning the Dirac cones, allowing adjustment of the cone shape by modulating the structure tiles at the local scale without modifying the lattice periodicity and symmetry.

Dilatancy induced ductile-brittle transition of shear band in metallic glasses.

PubMed

Zeng, F; Jiang, M Q; Dai, L H

2018-04-01

Dilatancy-generated structural disordering, an inherent feature of metallic glasses (MGs), has been widely accepted as the physical mechanism for the primary origin and structural evolution of shear banding, as well as the resultant shear failure. However, it remains a great challenge to determine, to what degree of dilatation, a shear banding will evolve into a runaway shear failure. In this work, using in situ acoustic emission monitoring, we probe the dilatancy evolution at the different stages of individual shear band in MGs that underwent severely plastic deformation by the controlled cutting technology. A scaling law is revealed that the dilatancy in a shear band is linearly related to its evolution degree. A transition from ductile-to-brittle shear bands is observed, where the formers dominate stable serrated flow, and the latter lead to a runaway instability (catastrophe failure) of serrated flow. To uncover the underlying mechanics, we develop a theoretical model of shear-band evolution dynamics taking into account an atomic-scale deformation process. Our theoretical results agree with the experimental observations, and demonstrate that the atomic-scale volume expansion arises from an intrinsic shear-band evolution dynamics. Importantly, the onset of the ductile-brittle transition of shear banding is controlled by a critical dilatation.

Dilatancy induced ductile-brittle transition of shear band in metallic glasses

NASA Astrophysics Data System (ADS)

Zeng, F.; Jiang, M. Q.; Dai, L. H.

2018-04-01

Dilatancy-generated structural disordering, an inherent feature of metallic glasses (MGs), has been widely accepted as the physical mechanism for the primary origin and structural evolution of shear banding, as well as the resultant shear failure. However, it remains a great challenge to determine, to what degree of dilatation, a shear banding will evolve into a runaway shear failure. In this work, using in situ acoustic emission monitoring, we probe the dilatancy evolution at the different stages of individual shear band in MGs that underwent severely plastic deformation by the controlled cutting technology. A scaling law is revealed that the dilatancy in a shear band is linearly related to its evolution degree. A transition from ductile-to-brittle shear bands is observed, where the formers dominate stable serrated flow, and the latter lead to a runaway instability (catastrophe failure) of serrated flow. To uncover the underlying mechanics, we develop a theoretical model of shear-band evolution dynamics taking into account an atomic-scale deformation process. Our theoretical results agree with the experimental observations, and demonstrate that the atomic-scale volume expansion arises from an intrinsic shear-band evolution dynamics. Importantly, the onset of the ductile-brittle transition of shear banding is controlled by a critical dilatation.

Excitation Dependent Phosphorous Property and New Model of the Structured Green Luminescence in ZnO

NASA Astrophysics Data System (ADS)

Ye, Honggang; Su, Zhicheng; Tang, Fei; Wang, Mingzheng; Chen, Guangde; Wang, Jian; Xu, Shijie

2017-02-01

The copper induced green luminescence (GL) with two sets of fine structures in ZnO crystal has been found for several decades (i.e., R. Dingle, Phys. Rev. Lett. 23, 579 (1969)), but the physical origin of the doublet still remains as an open question up to now. In this paper, we provide new insight into the mechanism of the structured GL band in terms of new experimental findings and theoretical calculations. It is found, for the first time, that the GL signal exhibits persistent afterglow for tens of minutes after the switch-off of below-band-gap excitation light but it cannot occur under above-band-gap excitation. Such a phosphorous property may be interpreted as de-trapping and feeding of electrons from a shallow trapping level via the conduction band to the Cu-related luminescence centers where the Cu3+ ion is proposed to work as the final state of the GL emission. From first-principles calculation, such a Cu3+ ion in wurtzite ZnO prefers a high spin 3d8 state with two non-degenerated half-filled orbitals due to the Jahn-Teller effect, probably leading to the double structures in photoluminescence spectrum. Therefore, this model gives a comprehensively new understanding on the mechanism of the structured GL band in ZnO.

Role of band 3 in the erythrocyte membrane structural changes under thermal fluctuations -multi scale modeling considerations.

PubMed

Pajic-Lijakovic, Ivana

2015-12-01

An attempt was made to discuss and connect various modeling approaches on various time and space scales which have been proposed in the literature in order to shed further light on the erythrocyte membrane rearrangement caused by the cortex-lipid bilayer coupling under thermal fluctuations. Roles of the main membrane constituents: (1) the actin-spectrin cortex, (2) the lipid bilayer, and (3) the trans membrane protein band 3 and their course-consequence relations were considered in the context of the cortex non linear stiffening and corresponding anomalous nature of energy dissipation. The fluctuations induce alternating expansion and compression of the membrane parts in order to ensure surface and volume conservation. The membrane structural changes were considered within two time regimes. The results indicate that the cortex non linear stiffening and corresponding anomalous nature of energy dissipation are related to the spectrin flexibility distribution and the rate of its changes. The spectrin flexibility varies from purely flexible to semi flexible. It is influenced by: (1) the number of band 3 molecules attached to single spectrin filaments, and (2) phosphorylation of the actin-junctions. The rate of spectrin flexibility changes depends on the band 3 molecules rearrangement.

Effects of B site doping on electronic structures of InNbO4 based on hybrid density functional calculations

NASA Astrophysics Data System (ADS)

Lu, M. F.; Zhou, C. P.; Li, Q. Q.; Zhang, C. L.; Shi, H. F.

2018-01-01

In order to improve the photocatalytic activity under visible-light irradiation, we adopted first principle calculations based on density functional theory (DFT) to calculate the electronic structures of B site transition metal element doped InNbO4. The results indicated that the complete hybridization of Nb 4d states and some Ti 3d states contributed to the new conduction band of Ti doped InNbO4, barely changing the position of band edge. For Cr doping, some localized Cr 3d states were introduced into the band gap. Nonetheless, the potential of localized levels was too positive to cause visible-light reaction. When it came to Cu doping, the band gap was almost same with that of InNbO4 as well as some localized Cu 3d states appeared above the top of VB. The introduction of localized energy levels benefited electrons to migrate from valence band (VB) to conduction band (CB) by absorbing lower energy photons, realizing visible-light response.

Structure of the low-lying positive parity states in the proton-neutron symplectic model

NASA Astrophysics Data System (ADS)

Ganev, H. G.

2018-05-01

The proton-neutron symplectic model with Sp(12, R) dynamical symmetry is applied for the simultaneous description of the microscopic structure of the low-lying states of the ground state, γ and β bands in 166 Er. For this purpose, the model Hamiltonian is diagonalized in the space of stretched states by exploiting the SUp (3) ⊗ SUn (3) symmetry-adapted basis. The theoretical predictions are compared with experiment and some other microscopic collective models, like the one-component Sp(6, R) symplectic and pseudo-SU(3) models. A good description of the energy levels of the three bands under consideration, as well as the enhanced intraband B(E2) transition strengths between the states of the ground and γ bands is obtained without the use of effective charges. The results show the presence of a good SU(3) dynamical symmetry. It is also shown that, in contrast to the Sp(6, R) case, the lowest excited bands, e.g., the β and γ bands, naturally appear together with the ground state band within a single Sp(12, R) irreducible representation.

Tunneling calculations for GaAs-Al(x)Ga(1-x) as graded band-gap sawtooth superlattices. Thesis

NASA Technical Reports Server (NTRS)

Forrest, Kathrine A.; Meijer, Paul H. E.

1991-01-01

Quantum mechanical tunneling calculations for sawtooth (linearly graded band-gap) and step-barrier AlGaAs superlattices were performed by means of a transfer matrix method, within the effective mass approximation. The transmission coefficient and tunneling current versus applied voltage were computed for several representative structures. Particular consideration was given to effective mass variations. The tunneling properties of step and sawtooth superlattices show some qualitative similarities. Both structures exhibit resonant tunneling, however, because they deform differently under applied fields, the J-V curves differ.

Understanding Asteroid Disruptions Using Very Young Dust Bands

NASA Astrophysics Data System (ADS)

Espy Kehoe, Ashley J.; Kehoe, T. J.; Colwell, J. E.; Dermott, S. F.

2013-10-01

Zodiacal dust bands are structures that result from the dynamical sculpting of the dust particles released in the catastrophic disruption of an asteroid. Partial dust bands are the recently discovered younger siblings of the dust bands, ones that are still forming and due to very recent disruptions within the last few hundred thousand years. During the early stages of formation, these structures retain information on the original catastrophic disruptions that produced them (since the dust has not yet been lost or significantly altered by orbital or collisional decay). The first partial dust band, at about 17 degrees latitude, was revealed using a very precise method of co-adding the IRAS data set. We have shown that these partial dust bands exhibit structure consistent with a forming band, can be used to constrain the original size distribution of the dust produced in the catastrophic disruption of an asteroid, and these very young structures also allow a much better estimate of the total amount of dust released in the disruption. In order to interpret the observations and constrain the parameters of the dust injected into the cloud following an asteroid disruption, we have developed detailed models of the dynamical evolution of the dust that makes up the band. We model the dust velocity distribution resulting from the initial impact and then track the orbital evolution of the dust under the effects of gravitational perturbations from all the planets as well as radiative forces of Poynting-Robertson drag, solar wind drag and radiation pressure and use these results to produce maps of the thermal emission. Through the comparison of our newly completed dynamical evolution models with the coadded observations, we can put constraints on the parameters of dust producing the band. We confirm the source of the band as the very young Emilkowalski cluster ( <250,000 years; Nesvorny et al., 2003) and present our most recent estimates of the size-distribution and cross-sectional area of material in the band and discuss the implications of these constraints on the temporal evolution of the zodiacal cloud and to the structure of the parent asteroid.

Hydrogen production by Tuning the Photonic Band Gap with the Electronic Band Gap of TiO2

NASA Astrophysics Data System (ADS)

Waterhouse, G. I. N.; Wahab, A. K.; Al-Oufi, M.; Jovic, V.; Anjum, D. H.; Sun-Waterhouse, D.; Llorca, J.; Idriss, H.

2013-10-01

Tuning the photonic band gap (PBG) to the electronic band gap (EBG) of Au/TiO2 catalysts resulted in considerable enhancement of the photocatalytic water splitting to hydrogen under direct sunlight. Au/TiO2 (PBG-357 nm) photocatalyst exhibited superior photocatalytic performance under both UV and sunlight compared to the Au/TiO2 (PBG-585 nm) photocatalyst and both are higher than Au/TiO2 without the 3 dimensionally ordered macro-porous structure materials. The very high photocatalytic activity is attributed to suppression of a fraction of electron-hole recombination route due to the co-incidence of the PBG with the EBG of TiO2 These materials that maintain their activity with very small amount of sacrificial agents (down to 0.5 vol.% of ethanol) are poised to find direct applications because of their high activity, low cost of the process, simplicity and stability.

A Ka-band chirped-pulse Fourier transform microwave spectrometer

NASA Astrophysics Data System (ADS)

Zaleski, Daniel P.; Neill, Justin L.; Muckle, Matt T.; Seifert, Nathan A.; Brandon Carroll, P.; Widicus Weaver, Susanna L.; Pate, Brooks H.

2012-10-01

The design and performance of a new chirped-pulse Fourier transform microwave (CP-FTMW) spectrometer operating from 25 to 40 GHz (Ka-band) is presented. This spectrometer is well-suited for the study of complex organic molecules of astronomical interest in the size range of 6-10 atoms that have strong rotational transitions in Ka-band under pulsed jet sample conditions (Trot = 1-10 K). The spectrometer permits acquisition of the full spectral band in a single data acquisition event. Sensitivity is enhanced by using two pulsed jet sources and acquiring 10 broadband measurements for each sample injection cycle. The spectrometer performance is benchmarked by measuring the pure rotational spectrum of several isotopologues of acetaldehyde in natural abundance. The rotational spectra of the singly substituted 13C and 18O isotopologues of the two lowest energy conformers of ethyl formate have been analyzed and the resulting substitution structures for these conformers are compared to electronic structure theory calculations.

Theoretical investigations of electrical transport properties in CoSb3 skutterudites under hydrostatic loadings

DOE PAGES

Hu, Chongze; Ni, Peter; Zhan, Li; ...

2018-01-30

We report that CoSb 3-based skutterudites have been a benchmark mid-temperature thermoelectric material under intensive experimental and theoretical studies for decades. Doping and filling, to the first order, alter the crystal lattice constant of CoSb 3 in the context of “chemical pressure.” In this work, we employed ab initio density functional theory in conjunction with semiclassical Boltzmann transport theory to investigate the mechanical properties and especially how hydrostatic loadings, i.e., “physical pressure,” impact the electronic band structure, Seebeck coefficient, and power factor of pristine CoSb 3. It is found that hydrostatic pressure enlarges the band gap, suppresses the density ofmore » states (DOS) near the valence band edge, and fosters the band convergence between the valley bands and the conduction band minimum (CBM). By contrast, hydrostatic tensile reduces the band gap, increases the DOS near the valence band edge, and diminishes the valley bands near the CBM. Therefore, applying hydrostatic pressure provides an alternative avenue for achieving band convergence to improve thermoelectric properties of N-type CoSb 3, which is further supported by our carrier concentration studies. Lastly, these results provide valuable insight into the further improvement of thermoelectric performance of CoSb 3-based skutterudites via a synergy of physical and chemical pressures.« less

Graph properties of synchronized cortical networks during visual working memory maintenance.

PubMed

Palva, Satu; Monto, Simo; Palva, J Matias

2010-02-15

Oscillatory synchronization facilitates communication in neuronal networks and is intimately associated with human cognition. Neuronal activity in the human brain can be non-invasively imaged with magneto- (MEG) and electroencephalography (EEG), but the large-scale structure of synchronized cortical networks supporting cognitive processing has remained uncharacterized. We combined simultaneous MEG and EEG (MEEG) recordings with minimum-norm-estimate-based inverse modeling to investigate the structure of oscillatory phase synchronized networks that were active during visual working memory (VWM) maintenance. Inter-areal phase-synchrony was quantified as a function of time and frequency by single-trial phase-difference estimates of cortical patches covering the entire cortical surfaces. The resulting networks were characterized with a number of network metrics that were then compared between delta/theta- (3-6 Hz), alpha- (7-13 Hz), beta- (16-25 Hz), and gamma- (30-80 Hz) frequency bands. We found several salient differences between frequency bands. Alpha- and beta-band networks were more clustered and small-world like but had smaller global efficiency than the networks in the delta/theta and gamma bands. Alpha- and beta-band networks also had truncated-power-law degree distributions and high k-core numbers. The data converge on showing that during the VWM-retention period, human cortical alpha- and beta-band networks have a memory-load dependent, scale-free small-world structure with densely connected core-like structures. These data further show that synchronized dynamic networks underlying a specific cognitive state can exhibit distinct frequency-dependent network structures that could support distinct functional roles. Copyright 2009 Elsevier Inc. All rights reserved.

Nanostructured N-doped orthorhombic Nb2O5 as an efficient stable photocatalyst for hydrogen generation under visible light.

PubMed

Kulkarni, Aniruddha K; Praveen, C S; Sethi, Yogesh A; Panmand, Rajendra P; Arbuj, Sudhir S; Naik, Sonali D; Ghule, Anil V; Kale, Bharat B

2017-11-07

The synthesis of orthorhombic nitrogen-doped niobium oxide (Nb 2 O 5-x N x ) nanostructures was performed and a photocatalytic study carried out in their use in the conversion of toxic H 2 S and water into hydrogen under UV-Visible light. Nanostructured orthorhombic Nb 2 O 5-x N x was synthesized by a simple solid-state combustion reaction (SSCR). The nanostructural features of Nb 2 O 5-x N x were examined by FESEM and HRTEM, which showed they had a porous chain-like structure, with chains interlocked with each other and with nanoparticles sized less than 10 nm. Diffuse reflectance spectra depicted their extended absorbance in the visible region with a band gap of 2.4 eV. The substitution of nitrogen in place of oxygen atoms as well as Nb-N bond formation were confirmed by X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy. A computational study (DFT) of Nb 2 O 5-x N x was also performed for investigation and conformation of the crystal and electronic structure. N-Substitution clearly showed a narrowing of the band gap due to N 2p bands cascading above the O 2p band. Considering the band gap in the visible region, Nb 2 O 5-x N x exhibited enhanced photocatalytic activity toward hydrogen evolution (3010 μmol h -1 g -1 ) for water splitting and (9358 μmol h -1 g -1 ) for H 2 S splitting under visible light. The enhanced photocatalytic activity of Nb 2 O 5-x N x was attributed to its extended absorbance in the visible region due to its electronic structure being modified upon doping, which in turn generates more electron-hole pairs, which are responsible for higher H 2 generation. More significantly, the mesoporous nanostructure accelerated the supression of electron and hole recombination, which also contributed to the enhancement of its activity.

Design Principles for the Atomic and Electronic Structure of Halide Perovskite Photovoltaic Materials: Insights from Computation.

PubMed

Berger, Robert F

2018-02-09

In the current decade, perovskite solar cell research has emerged as a remarkably active, promising, and rapidly developing field. Alongside breakthroughs in synthesis and device engineering, halide perovskite photovoltaic materials have been the subject of predictive and explanatory computational work. In this Minireview, we focus on a subset of this computation: density functional theory (DFT)-based work highlighting the ways in which the electronic structure and band gap of this class of materials can be tuned via changes in atomic structure. We distill this body of computational literature into a set of underlying design principles for the band gap engineering of these materials, and rationalize these principles from the viewpoint of band-edge orbital character. We hope that this perspective provides guidance and insight toward the rational design and continued improvement of perovskite photovoltaics. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Pressure driven topological semi metallic phase in SrTe

NASA Astrophysics Data System (ADS)

Kunduru, Lavanya; Roshan, S. C. Rakesh; Yedukondalu, N.; Sainath, M.

2018-05-01

We have investigated the structural, electronic properties and Fermi surface topology of SrTe under high pressure up to 50 GPa based on density functional theory calculations. We predict that SrTe undergoes a structural phase transition from NaCl (B1) to CsCl (B2)-type structure at 14.7 GPa which is consistent with the experimental observations as well as with previous theoretical studies. The ambient (B1) and high pressure (B2) phases are found to be indirect band gap semiconductors and upon further compression B2 phase turns into a nontrivial topological semimetal. Interestingly, we have observed that B2 phase of SrTe has band inversion at Γ and M symmetry directions which lead to formation of 3D topological nodal line semimetal at high pressure which is analogous to CaTe and Cu3PdN due to nontrivial band topology.

Broadband absorption and enhanced photothermal conversion property of octopod-like Ag@Ag2S core@shell structures with gradually varying shell thickness.

PubMed

Jiang, Qian; Zeng, Wenxia; Zhang, Canying; Meng, Zhaoguo; Wu, Jiawei; Zhu, Qunzhi; Wu, Daxiong; Zhu, Haitao

2017-12-19

Photothermal conversion materials have promising applications in many fields and therefore they have attracted tremendous attention. However, the multi-functionalization of a single nanostructure to meet the requirements of multiple photothermal applications is still a challenge. The difficulty is that most nanostructures have specific absoprtion band and are not flexible to different demands. In the current work, we reported the synthesis and multi-band photothermal conversion of Ag@Ag 2 S core@shell structures with gradually varying shell thickness. We synthesized the core@shell structures through the sulfidation of Ag nanocubes by taking the advantage of their spatially different reactivity. The resulting core@shell structures show an octopod-like mopgorlogy with a Ag 2 S bulge sitting at each corner of the Ag nanocubes. The thickness of the Ag 2 S shell gradually increases from the central surface towards the corners of the structure. The synthesized core@shell structures show a broad band absorption spectrum from 300 to 1100 nm. Enhanced photothermal conversion effect is observed under the illuminations of 635, 808, and 1064 nm lasers. The results indicate that the octopod-like Ag@Ag 2 S core@shell structures have characteristics of multi-band photothermal conversion. The current work might provide a guidance for the design and synthesis of multifunctional photothermal conversion materials.

Photoinduced Charge Transport Spectra for Porphyrin and Naphthalene Derivative-based Dendrimers

NASA Astrophysics Data System (ADS)

Park, J. H.; Wu, Y.; Parquette, J. R.; Epstein, A. J.

2006-03-01

Dendrimers are important chemical structures for harvesting charge. We prepared model dendrimers using two porphyrin derivatives and a naphthalene derivative. Films of these porphyrin derivatives have a strong Soret band (˜430nm) and four significant Q-bands; the naphthalene derivative has strong absorption at 365 and 383nm. Two kinds of photovoltaic cell structures [ITO/BaytronP/(thick or thin) dendrimer/Al] are constructed to investigate the optical response spectra of dendrimers under electric potential(V) on the cell (range from -1V to 2V). To obtain pure optical responses, incident light is modulated with an optical chopper and a lock-in amplifier is used to measure current (IAC) and phase (θ). For the excitation of the Soret band, IAC and θ do not change substantially with change of sign and amplitude of V. For Q-bands and naphthalene absorption bands, θ nearly follows the polarity of V on the cells and IAC is linear with V. Hence, IAC is nearly ohmic for Q- band although there are shifts due to built-in-potential. IAC for Soret band is almost same for thick and thin active layer cells. In contrast, IAC increases with thickness increase for Q bands. Mechanisms of photogeneration and charge transport will be discussed.

Intermediate-phase method for computing the natural band offset between two materials with dissimilar structures

NASA Astrophysics Data System (ADS)

Gu, Hui-Jun; Zhang, Yue-Yu; Chen, Shi-You; Xiang, Hong-Jun; Gong, Xin-Gao

2018-06-01

The band offset between different semiconductors is an important physical quantity determining carrier transport properties near the interface in heterostructure devices. Computation of the natural band offset is a longstanding challenge. We propose an intermediate-phase method to predict the natural band offset between two structures with different symmetry, for which the superlattice model cannot be directly constructed. With this method and the intermediate phases obtained by our searching algorithm, we successfully calculate the natural band offsets for two representative systems: (i) zinc-blende CdTe and wurtzite CdS and (ii) diamond and graphite. The calculation shows that the valence band maximum (VBM) of zinc-blende CdTe lies 0.71 eV above that of wurtzite CdS, close to the result 0.76 eV obtained by the three-step method. For the natural band offset between diamond and graphite which could not be computed reliably with any superlattice methods, our calculation shows that the Fermi level of graphite lies 1.51 eV above the VBM of diamond using an intermediate phase. This method, under the assumption that the transitivity rule is valid, can be used to calculate the band offsets between any semiconductors with different symmetry on condition that the intermediate phase is reasonably designed.

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.

Effect of hydrostatic pressure on the structural and electronic properties of Cd{sub 0.75}Cr{sub 0.25}S

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

Rani, Anita; Kaur, Kulwinder; Kumar, Ranjan

In this paper we present the results obtained from first principle calculations of the effect of hydrostatic pressure on the structural and electronic properties of Cd{sub 1-x}Cr{sub x}S diluted magnetic semiconductor in Zinc Blende (B3) phase at x=0.25. High pressure behavior of Cd{sub 1-x}Cr{sub x}S has been investigated between 0 GPa to 100 GPa The calculations have been performed using Density functional theory as implemented in the Spanish Initiative for Electronic Simulations with Thousands of Atoms code using local density approximation as exchange-correlation (XC) potential. Calculated electronic band structures of Cd{sub 1-x}Cr{sub x}S are discussed in terms of contribution ofmore » Cr 3d{sup 5} 4s{sup 1}, Cd 4d{sup 10} 5s{sup 2}, S 3s{sup 2} 3p{sup 4} orbital’s. Study of band structures shows half-metallic ferromagnetic nature of Cd{sub 0.75}Cr{sub 0.25}S with 100% spin polarization. Under application of external pressure, the valence band and conduction band are shifted upward which leads to modification of electronic structure.« less

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.

Structural, vibrational, and quasiparticle band structure of 1,1-diamino-2,2-dinitroethelene from ab initio calculations

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

Appalakondaiah, S.; Vaitheeswaran, G., E-mail: gvaithee@gmail.com; Lebègue, S.

The effects of pressure on the structural and vibrational properties of the layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calculations. We observe significant changes in the calculated structural properties with different corrections for treating van der Waals interactions to Density Functional Theory (DFT), as compared with standard DFT functionals. In particular, the calculated ground state lattice parameters, volume and bulk modulus obtained with Grimme's scheme, are found to agree well with experiments. The calculated vibrational frequencies demonstrate the dependence of the intra and inter-molecular interactions on FOX-7 under pressure. In addition, we also found a significant incrementmore » in the N–H...O hydrogen bond strength under compression. This is explained by the change in bond lengths between nitrogen, hydrogen, and oxygen atoms, as well as calculated IR spectra under pressure. Finally, the computed band gap is about 2.3 eV with generalized gradient approximation, and is enhanced to 5.1 eV with the GW approximation, which reveals the importance of performing quasiparticle calculations in high energy density materials.« less

Polygonal deformation bands in sandstone

NASA Astrophysics Data System (ADS)

Antonellini, Marco; Nella Mollema, Pauline

2017-04-01

We report for the first time the occurrence of polygonal faults in sandstone, which is compelling given that layer-bound polygonal fault systems have been observed so far only in fine-grained sediments such as clay and chalk. The polygonal faults are dm-wide zones of shear deformation bands that developed under shallow burial conditions in the lower portion of the Jurassic Entrada Fm (Utah, USA). The edges of the polygons are 1 to 5 meters long. The shear deformation bands are organized as conjugate faults along each edge of the polygon and form characteristic horst-like structures. The individual deformation bands have slip magnitudes ranging from a few mm to 1.5 cm; the cumulative average slip magnitude in a zone is up to 10 cm. The deformation bands heaves, in aggregate form, accommodate a small isotropic horizontal extension (strain < 0.005). The individual shear deformation bands show abutting T-junctions, veering, curving, and merging where they mechanically interact. Crosscutting relationships are rare. The interactions of the deformation bands are similar to those of mode I opening fractures. Density inversion, that takes place where under-compacted and over-pressurized layers (Carmel Fm) lay below normally compacted sediments (Entrada Sandstone), may be an important process for polygonal deformation bands formation. The gravitational sliding and soft sediment structures typically observed within the Carmel Fm support this hypothesis. Soft sediment deformation may induce polygonal faulting in the section of the Entrada Sandstone just above the Carmel Fm. The permeability of the polygonal deformation bands is approximately 10-14 to 10-13 m2, which is less than the permeability of the host, Entrada Sandstone (range 10-12 to 10-11 m2). The documented fault networks have important implications for evaluating the geometry of km-scale polygonal fault systems in the subsurface, top seal integrity, as well as constraining paleo-tectonic stress regimes.

Bridging the gap between atomic microstructure and electronic properties of alloys: The case of (In,Ga)N

NASA Astrophysics Data System (ADS)

Chan, J. A.; Liu, J. Z.; Zunger, Alex

2010-07-01

The atomic microstructure of alloys is rarely perfectly random, instead exhibiting differently shaped precipitates, clusters, zigzag chains, etc. While it is expected that such microstructural features will affect the electronic structures (carrier localization and band gaps), theoretical studies have, until now, been restricted to investigate either perfectly random or artificial “guessed” microstructural features. In this paper, we simulate the alloy microstructures in thermodynamic equilibrium using the static Monte Carlo method and study their electronic structures explicitly using a pseudopotential supercell approach. In this way, we can bridge atomic microstructures with their electronic properties. We derive the atomic microstructures of InGaN using (i) density-functional theory total energies of ˜50 ordered structures to construct a (ii) multibody cluster expansion, including strain effects to which we have applied (iii) static Monte Carlo simulations of systems consisting of over 27000 atoms to determine the equilibrium atomic microstructures. We study two types of alloy thermodynamic behavior: (a) under lattice incoherent conditions, the formation enthalpies are positive and thus the alloy system phase-separates below the miscibility-gap temperature TMG , (b) under lattice coherent conditions, the formation enthalpies can be negative and thus the alloy system exhibits ordering tendency. The microstructure is analyzed in terms of structural motifs (e.g., zigzag chains and InnGa4-nN tetrahedral clusters). The corresponding electronic structure, calculated with the empirical pseudopotentials method, is analyzed in terms of band-edge energies and wave-function localization. We find that the disordered alloys have no electronic localization but significant hole localization, while below the miscibility gap under the incoherent conditions, In-rich precipitates lead to strong electron and hole localization and a reduction in the band gap.

Analysis of InxGa1-xN/Si p-n heterojunction solar cells and the effects of spontaneous and piezoelectric polarization charges

NASA Astrophysics Data System (ADS)

Zheng, Yangdong; Mihara, Akihiro; Yamamoto, Akio

2013-10-01

The band structures, current-voltage characteristics under solar illumination, and photovoltaic (PV) properties of InxGa1-xN/Si p-n heterojunction solar cells (SCs), as well as the effects of spontaneous and piezoelectric polarization (Psp-PPZ) induced charges are investigated theoretically and numerically. We find that the energy peaks on the conduction and valence bands could exponentially reduce the diffusion currents and photocurrents, thus profoundly affect the PV properties of the SCs. Except for large values, the Psp-PPZ induced interface charges have little influence on the band structures and the PV properties. These results should be useful in analysis and design for multijunction tandem InxGa1-xN/Si SC devices.

Optically detected cyclotron resonance investigations on 4H and 6H SiC: Band-structure and transport properties

NASA Astrophysics Data System (ADS)

Meyer, B. K.; Hofmann, D. M.; Volm, D.; Chen, W. M.; Son, N. T.; Janzén, E.

2000-02-01

We present experimental data on the band-structure and high-mobility transport properties of 6H and 4H-SiC epitaxial films based on optically detected cyclotron resonance investigations. From the orientational dependence of the electron effective mass in 6H-SiC we obtain direct evidence for the camels back nature of the conduction band between the M and L points. The broadening of the resonance signal in 4H-SiC as a function of temperature is used to extract information on electron mobilities and to conclude on the role of the different scattering mechanisms. Under high microwave powers an enhancement of the electron effective mass is found which is explained by a coupling of the electrons with longitudinal optical phonons.

Accessing quadratic nonlinearities of metals through metallodielectric photonic-band-gap structures.

PubMed

D'Aguanno, Giuseppe; Mattiucci, Nadia; Bloemer, Mark J; Scalora, Michael

2006-09-01

We study second harmonic generation in a metallodielectric photonic-band-gap structure made of alternating layers of silver and a generic, dispersive, linear, dielectric material. We find that under ideal conditions the conversion efficiency can be more than two orders of magnitude greater than the maximum conversion efficiency achievable in a single layer of silver. We interpret this enhancement in terms of the simultaneous availability of phase matching conditions over the structure and good field penetration into the metal layers. We also give a realistic example of a nine-period, Si3/N4Ag stack, where the backward conversion efficiency is enhanced by a factor of 50 compared to a single layer of silver.

Pressure-induced emission band separation of the hybridized local and charge transfer excited state in a TPE-based crystal.

PubMed

Liu, Xuedan; Li, Aisen; Xu, Weiqing; Ma, Zhiyong; Jia, Xinru

2018-05-08

We herein report a newly synthesized simple molecule, named TPE[double bond, length as m-dash]C4, with twisted D-A structure. TPE[double bond, length as m-dash]C4 showed two intrinsic emission bands ascribed to the locally excited (LE) state and the intramolecular charge transfer (ICT) state, respectively. In the crystal state, the LE emission band is usually observed. However, by applying hydrostatic pressure to the powder sample and the single crystal sample of TPE[double bond, length as m-dash]C4, dual-fluorescence (445 nm and 532 nm) was emerged under high pressure, owing to the pressure-induced emission band separation of the hybridized local and charge transfer excited state (HLCT). It is found that the emission of TPE[double bond, length as m-dash]C4 is generally determined by the ratio of the LE state to the ICT state. The ICT emission band is much more sensitive to the external pressure than the LE emission band. The HLCT state leads to a sample with different responsiveness to grinding and hydrostatic pressure. This study is of significance in the molecular design of such D-A type molecules and in the control of photoluminescence features by molecular structure. Such results are expected to pave a new way to further understand the relationship between the D-A molecular structure and stimuli-responsive properties.

Raman and FTIR spectroscopic studies on two hydroxylated tung oils (HTO) bearing conjugated double bonds

NASA Astrophysics Data System (ADS)

Zhuang, Yuwei; Ren, Zhiyong; Jiang, Lei; Zhang, Jiaxiang; Wang, Huafen; Zhang, Guobao

2018-06-01

Tung oil (TO) was used as a model compound to study two hydroxylated tung oils (HTO), prepared from TO by either aminolysis (HTO-am) or alcoholysis (HTO-al). Main bands in Raman and FTIR spectra were initially assigned based on the detailed analysis of the compound spectra before and after exposure to elevated temperature (200 °C). The effect of heat treatment in air on spectral bands, and especially on the changes associated with double bonds, were then investigated. In the present work, changes in spectral bands due to heat treatment were compared with those revealed in the previous work of others. The results show that the conjugated triene structure of TO has been retained during alcoholysis and aminolysis, to yield the HTOs studied; yet the change of the triene structure caused by heating is different among the three samples; the H-bonding strength between OH and Cdbnd O in HTO-am is higher than that in HTO-al; the changes in HTO vOH and vCdbnd O bands in FTIR caused by the present heat treatment were significant; for TO, there is a big difference between changes in spectra as caused by thermal exposure, compared to those caused by ageing under UV light or exposure to a catalyst. The present work has laid additional groundwork for further study of the reactions of such triply conjugated double bond structures under different ageing conditions.

Multifunctional Binary Monolayers Ge xP y: Tunable Band Gap, Ferromagnetism, and Photocatalyst for Water Splitting.

PubMed

Li, Pengfei; Zhang, Wei; Li, Dongdong; Liang, Changhao; Zeng, Xiao Cheng

2018-06-04

The most stable structures of two-dimensional Ge x P y and Ge x As y monolayers with different stoichiometries (e.g., GeP, GeP 2 , and GeP 3 ) are explored systematically through the combination of the particle-swarm optimization technique and density functional theory optimization. For GeP 3 , we show that the newly predicted most stable C2/ m structure is 0.16 eV/atom lower in energy than the state-of-the-art P3̅m1 structure reported previously ( Nano Lett. 2017, 17, 1833). The computed electronic band structures suggest that all the stable and metastable monolayers of Ge x P y are semiconductors with highly tunable band gaps under the biaxial strain, allowing strain engineering of their band gaps within nearly the whole visible-light range. More interestingly, the hole doping can convert the C2/ m GeP 3 monolayer from nonmagnetic to ferromagnetic because of its unique valence band structure. For the GeP 2 monolayer, the predicted most stable Pmc2 1 structure is a (quasi) direct-gap semiconductor that possesses a high electron mobility of ∼800 cm 2 V -1 s -1 along the k a direction, which is much higher than that of MoS 2 (∼200 cm 2 V -1 s -1 ). More importantly, the Pmc2 1 GeP 2 monolayer not only can serve as an n-type channel material in field-effect transistors but also can be an effective catalyst for splitting water.

Optical nonlinear properties and dynamics of interband transitions in multilayer MoS2 structures under femtosecond excitation at a wavelength of 514 nm

NASA Astrophysics Data System (ADS)

Khudyakov, D. V.; Borodkin, A. A.; Mazin, D. D.; Lobach, A. S.; Vartapetov, S. K.

2018-02-01

The optical nonlinear absorption and bleaching of aqueous suspensions of multilayer MoS2 sheets (structural modification 2H) under excitation by a 400-fs pulse at a wavelength of 514 nm is investigated using longitudinal scanning. The sample exhibits nonlinear absorption at intensities up to 15 GW cm-2, while a further increase in intensity to 70 GW cm-2 causes nonlinear bleaching with a relative change in transmission to 14%. The dynamics of interband transitions in the picosecond range is studied by femtosecond laser photolysis. The relaxation time of photoexcited excitons is measured to be 20 ± 2 ps. The transition dynamics is calculated in the three-level approximation, and the absorption cross sections of photoinduced electron transitions from the valence band to the conduction band and from the first to the second conduction band are estimated. It is shown that the optical nonlinear properties of suspensions of multilayer 2H MoS2 sheets are mainly determined by the dynamics of single-photon interband transitions.

N-Functionalized MXenes: ultrahigh carrier mobility and multifunctional properties.

PubMed

Shao, Yangfan; Zhang, Fang; Shi, Xingqiang; Pan, Hui

2017-11-01

Two dimensional (2D) nanomaterials have demonstrated huge potential in wide applications from nanodevices to energy harvesting/storage. In this work, we propose a new class of 2D monolayers, nitrogen-functionalized MXenes (Nb 2 CN 2 and Ta 2 CN 2 ), based on density-functional theory (DFT). We find that these monolayers are direct semiconductors with near linear energy dispersions at the Γ point. M 2 CN 2 monolayers have significant small effective mass and show an ultra-high mobility of up to 10 6 cm 2 V -1 s -1 . We show that the electronic structures of the M 2 CN 2 monolayers can be easily controlled by biaxial and uniaxial strains. Importantly, the carrier mobility and direct band gap can be dramatically increased within a certain range of strain. A direct-indirect band gap transition can be triggered and the band gap can be tuned under strain. The tunable electronic properties are attributed to the structural changes and charge redistribution under stain. Our findings demonstrate that N-functionalized MXenes are promising materials for nanodevices with high speed and low power.

Native multimer analysis of plasma and platelet von Willebrand factor compared to denaturing separation: implication for the interpretation of satellite bands.

PubMed

Hohenstein, Kurt; Griesmacher, Andrea; Weigel, Günter; Golderer, Georg; Ott, Helmut Werner

2011-06-01

Blue native electrophoresis (BNE) was applied to analyze the von Willebrand factor (vWF) multimers in their native state and to present a methodology to perform blue native electrophoresis on human plasma proteins, which has not been done before. The major difference between this method and the commonly used SDS-agarose gel electrophoresis is the lack of satellite bands in the high-resolution native gel. To further analyze this phenomenon, a second dimension was performed under denaturing conditions. Thereby, we obtained a pattern in which each protein sub-unit from the first dimension dissociates into three distinct sub-bands. These bands confirm the triplet structure, which consists of an intermediate band and two satellite bands. By introducing the second dimension, our novel method separates the triplet structure into a higher resolution than the commonly used SDS-agarose gel electrophoresis does. This helps considerably in the classification of ambiguous von Willebrand's disease subtypes. In addition, our method has the additional advantage of being able to resolve the triplet structure of platelet vWF multimers, which has not been identified previously through conventional SDS-agarose electrophoresis multimer analysis. This potential enables us to compare the triplet structure from platelet and plasmatic vWF, and may help to find out whether structural abnormalities concern the vWF molecule in the platelet itself, or whether they are due to the physiological processing of vWF shed into circulation. Owing to its resolution and sensitivity, this native separation technique offers a promising tool for the analysis and detection of von Willebrand disorder, and for the classification of von Willebrand's disease subtypes. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

NASA Astrophysics Data System (ADS)

Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T.; Shkumat, P. N.; Myronchuk, G. L.; Khvyshchun, M.; Fedorchuk, A. O.; Parasyuk, O. V.; Khyzhun, O. Y.

2015-04-01

High-quality single crystal of cesium mercury tetraiodide, Cs2HgI4, has been synthesized by the vertical Bridgman-Stockbarger method and its crystal structure has been refined. In addition, electronic structure and optical properties of Cs2HgI4 have been studied. For the crystal under study, X-ray photoelectron core-level and valence-band spectra for pristine and Ar+-ion irradiated surfaces have been measured. The present X-ray photoelectron spectroscopy (XPS) results indicate that the Cs2HgI4 single crystal surface is very sensitive with respect to Ar+ ion-irradiation. In particular, Ar+ bombardment of the single crystal surface alters the elemental stoichiometry of the Cs2HgI4 surface. To elucidate peculiarities of the energy distribution of the electronic states within the valence-band and conduction-band regions of the Cs2HgI4 compound, we have performed first-principles band-structure calculations based on density functional theory (DFT) as incorporated in the WIEN2k package. Total and partial densities of states for Cs2HgI4 have been calculated. The DFT calculations reveal that the I p states make the major contributions in the upper portion of the valence band, while the Hg d, Cs p and I s states are the dominant contributors in its lower portion. Temperature dependence of the light absorption coefficient and specific electrical conductivity has been explored for Cs2HgI4 in the temperature range of 77-300 K. Main optical characteristics of the Cs2HgI4 compound have been elucidated by the first-principles calculations.

Statistical Frequency-Dependent Analysis of Trial-to-Trial Variability in Single Time Series by Recurrence Plots.

PubMed

Tošić, Tamara; Sellers, Kristin K; Fröhlich, Flavio; Fedotenkova, Mariia; Beim Graben, Peter; Hutt, Axel

2015-01-01

For decades, research in neuroscience has supported the hypothesis that brain dynamics exhibits recurrent metastable states connected by transients, which together encode fundamental neural information processing. To understand the system's dynamics it is important to detect such recurrence domains, but it is challenging to extract them from experimental neuroscience datasets due to the large trial-to-trial variability. The proposed methodology extracts recurrent metastable states in univariate time series by transforming datasets into their time-frequency representations and computing recurrence plots based on instantaneous spectral power values in various frequency bands. Additionally, a new statistical inference analysis compares different trial recurrence plots with corresponding surrogates to obtain statistically significant recurrent structures. This combination of methods is validated by applying it to two artificial datasets. In a final study of visually-evoked Local Field Potentials in partially anesthetized ferrets, the methodology is able to reveal recurrence structures of neural responses with trial-to-trial variability. Focusing on different frequency bands, the δ-band activity is much less recurrent than α-band activity. Moreover, α-activity is susceptible to pre-stimuli, while δ-activity is much less sensitive to pre-stimuli. This difference in recurrence structures in different frequency bands indicates diverse underlying information processing steps in the brain.

Statistical Frequency-Dependent Analysis of Trial-to-Trial Variability in Single Time Series by Recurrence Plots

PubMed Central

Tošić, Tamara; Sellers, Kristin K.; Fröhlich, Flavio; Fedotenkova, Mariia; beim Graben, Peter; Hutt, Axel

2016-01-01

For decades, research in neuroscience has supported the hypothesis that brain dynamics exhibits recurrent metastable states connected by transients, which together encode fundamental neural information processing. To understand the system's dynamics it is important to detect such recurrence domains, but it is challenging to extract them from experimental neuroscience datasets due to the large trial-to-trial variability. The proposed methodology extracts recurrent metastable states in univariate time series by transforming datasets into their time-frequency representations and computing recurrence plots based on instantaneous spectral power values in various frequency bands. Additionally, a new statistical inference analysis compares different trial recurrence plots with corresponding surrogates to obtain statistically significant recurrent structures. This combination of methods is validated by applying it to two artificial datasets. In a final study of visually-evoked Local Field Potentials in partially anesthetized ferrets, the methodology is able to reveal recurrence structures of neural responses with trial-to-trial variability. Focusing on different frequency bands, the δ-band activity is much less recurrent than α-band activity. Moreover, α-activity is susceptible to pre-stimuli, while δ-activity is much less sensitive to pre-stimuli. This difference in recurrence structures in different frequency bands indicates diverse underlying information processing steps in the brain. PMID:26834580

Tuning of electronic band gaps and optoelectronic properties of binary strontium chalcogenides by means of doping of magnesium atom(s)- a first principles based theoretical initiative with mBJ, B3LYP and WC-GGA functionals

NASA Astrophysics Data System (ADS)

Debnath, Bimal; Sarkar, Utpal; Debbarma, Manish; Bhattacharjee, Rahul; Chattopadhyaya, Surya

2018-02-01

First principle based theoretical initiative is taken to tune the optoelectronic properties of binary strontium chalcogenide semiconductors by doping magnesium atom(s) into their rock-salt unit cells at specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and such tuning is established by studying structural, electronic and optical properties of designed binary compounds and ternary alloys employing WC-GGA, B3LYP and mBJ exchange-correlation functionals. Band structure of each compound is constructed and respective band gaps under all the potential schemes are measured. The band gap bowing and its microscopic origin are calculated using quadratic fit and Zunger's approach, respectively. The atomic and orbital origins of electronic states in the band structure of any compound are explored from its density of states. The nature of chemical bonds between the constituent atoms in each compound is explored from the valence electron density contour plots. Optical properties of any specimen are explored from the computed spectra of its dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity optical absorption and energy loss function. Several calculated results are compared with available experimental and earlier theoretical data.

[Quantitative changes of main components of erythrocyte membranes which define architectonics of cells under pttg gene knockout].

PubMed

Kaniuka, O P; Filiak, Ie Z; Kulachkovs'kyĭ, O R; Osyp, Iu L; Sybirna, N O

2014-01-01

A pttg gene knockout affects the functional state of erythron in mice which could be associated with structural changes in the structure of erythrocyte membranes. The pttg gene knockout causes a significant modification of fatty acids composition of erythrocyte membrane lipids by reducing the content of palmitic acid and increasing of polyunsaturated fatty acids amount by 18%. Analyzing the erythrocyte surface architectonics of mice under pttg gene knockout, it was found that on the background of reduction of the functionally complete biconcave discs population one could observe an increase of the number of transformed cells at different degeneration stages. Researches have shown that in mice with a pttg gene knockout compared with a control group of animals cytoskeletal protein--beta-spectrin was reduced by 17.03%. However, there is a reduction of membrane protein band 3 by 33.04%, simultaneously the content of anion transport protein band 4.5 increases by 35.2% and protein band 4.2 by 32.1%. The lectin blot analysis has helped to reveal changes in the structure of the carbohydrate determinants of erythrocyte membrane glycoproteins under conditions of directed pttg gene inactivation, accompanied by changes in the type of communication, which joins the terminal residue in carbohydrate determinant of glycoproteins. Thus, a significant redistribution of protein and fatty acids contents in erythrocyte membranes that manifested in the increase of the deformed shape of red blood cells is observed underpttg gene knockout.

Pressure dependence of band-gap and phase transitions in bulk CuX (X = Cl, Br, I)

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

Azhikodan, Dilna; Nautiyal, Tashi; Sharma, S.

2016-05-06

Usually a phase transition, in theoretical studies, is explored or verified by studying the total energy as a function of the volume considering various plausible phases. The intersection point, if any, of the free energy vs. volume curves for the different phases is then the indicator of the phase transition(s). The question is, can the theoretical study of a single phase alone indicate a phase transition? i.e. can we look beyond the phase under consideration through such a study? Using density-functional theory, we report a novel approach to suggest phase transition(s) through theoretical study of a single phase. Copper halidesmore » have been engaged for this study. These are direct band-gap semiconductors, with zinc blende structure at ambient conditions, and are reported to exhibit many phase transitions. We show that the study of volume dependence of energy band-gap in a single phase facilitates looking beyond the phase under consideration. This, when translated to pressures, reflects the phase transition pressures for CuX (X = Cl, Br, I) with an encouraging accuracy. This work thus offers a simple, yet reliable, approach based on electronic structure calculations to investigate new semiconducting materials for phase changes under pressure.« less

YZ (Y = V, Cr; Z = Al, Ga) under pressure: a DFT study

NASA Astrophysics Data System (ADS)

Seema, K.; Kumar, Ranjan

2014-09-01

The structural, electronic and magnetic properties of Co-based Heusler compounds Co2YZ (Y = V, Cr; Z = Al, Ga) under pressure are studied using first principles density functional theory. The calculations are performed within generalized gradient approximation. The total magnetic moment decreases slightly on compression. Under application of external pressure, the valence band and conduction band are shifted downward which leads to the modification of electronic structure. There exists an indirect band gap along Г- X for all the alloys studied. Co2CrAl shows half-metallic nature up to 85 GPa. After this pressure transition from true half-metallic behavior to nearly half-metallic behavior is observed and at 90 GPa it shows metallic behavior. Co2CrGa shows nearly half-metallic behavior at ambient pressure, but true half-metallic behavior is observed as pressure is increased to 100 GPa. For Co2VGa, true half-metallic to nearly half-metallic transition is observed at 40 GPa and around 100 GPa, Co2VGa shows metallic behavior. For Co2VAl, true half-metallic behavior is not observed at ambient as well as higher pressures. The half metal-to-metal transition in Co2VAl and Co2CrAl is accompanied by quenching of magnetic moment.

The electronic structure of RbTiOPO4 and the effects of the A-site cation substitution in KTiOPO4-family crystals

NASA Astrophysics Data System (ADS)

Atuchin, V. V.; Kesler, V. G.; Meng, Guangsi; Lin, Z. S.

2012-10-01

The electronic structure of RbTiOPO4 has been investigated with x-ray photoemission spectroscopy. Detailed photoemission spectra of the element core levels have been recorded under excitation by nonmonochromatic Al Kα radiation (1486.6 eV). The chemical bonding parameters are compared to those reported for complex titanates and phosphates. The band structures of KTiOPO4, RbTiOPO4, K0.535R0.465TiOPO4 and TlTiOPO4 have been calculated by ab initio methods and compared to available experimental results. It is found that the band structure of KTP-type phosphate crystals is weakly dependent on the nature of the A-site (A=K, Rb, Tl) element.

Distribution of Chern number by Landau level broadening in Hofstadter butterfly

NASA Astrophysics Data System (ADS)

Yoshioka, Nobuyuki; Matsuura, Hiroyasu; Ogata, Masao

2015-04-01

We discuss the relationship between the quantum Hall conductance and a fractal energy band structure, Hofstadter butterfly, on a square lattice under a magnetic field. At first, we calculate the Hall conductance of Hofstadter butterfly on the basis of the linear responce theory. By classifying the bands into some groups with a help of continued fraction expansion, we find that the conductance at the band gaps between the groups accord with the denominators of fractions obtained by aborting the expansion halfway. The broadening of Landau levels is given as an account of this correspondance.

Absolute band structure determination on naturally occurring rutile with complex chemistry: Implications for mineral photocatalysis on both Earth and Mars

NASA Astrophysics Data System (ADS)

Li, Yan; Xu, Xiaoming; Li, Yanzhang; Ding, Cong; Wu, Jing; Lu, Anhuai; Ding, Hongrui; Qin, Shan; Wang, Changqiu

2018-05-01

Rutile is the most common and stable form of TiO2 that ubiquitously existing on Earth and other terrestrial planets like Mars. Semiconducting mineral such as rutile-based photoredox reactions have been considered to play important roles in geological times. However, due to the inherent complexity in chemistry, the precision determination on band structure of natural rutile and the theoretical explanation on its solar-driven photochemistry have been hardly seen yet. Considering the multiple minor and trace elements in natural rutile, we firstly obtained the single-crystal crystallography, mineralogical composition and defects characteristic of the rutile sample by using both powder and single crystal X-ray diffraction, electron microprobe analysis and X-ray photoelectron spectroscopy. Then, the band gap was accurately determined by synchrotron-based O K-edge X-ray absorption and emission spectra, which was firstly applied to natural rutile due to its robustness on compositions and defects. The absolute band edges of the rutile sample was calculated by considering the electronegativity of the atoms, band gap and point of zero charge. Besides, after detecting the defect energy levels by photoluminescence spectra, we drew the schematic band structure of natural rutile. The band gap (2.7 eV) of natural rutile was narrower than that of synthetic rutile (3.0 eV), and the conduction and valence band edges of natural rutile at pH = pHPZC were determined to be -0.04 V and 2.66 V (vs. NHE), respectively. The defect energy levels located at nearly the middle position of the forbidden band. Further, we used theoretical calculations to verify the isomorphous substitution of Fe and V for Ti gave rise to the distortion of TiO6 octahedron and created vacancy defects in natural rutile. Based on density functional theory, the narrowed band gap was interpreted to the contribution of Fe-3d and V-3d orbits, and the defect energy state was formed by hybridization of O-2p and Fe/V/Ti-3d orbits in the forbidden band. Therefore, excitons can be created under visible light. The conduction band electrons and valence band holes enabled the photoreduction of CO2 to organic molecules (e.g., acetic acid and CH4) and photooxidative generation of oxidants (e.g., radOH, O2 and ClO4-) via rutile photocatalysis, respectively. This study underlies the capability of natural semiconducting minerals in solar energy utilization and the implications of their photocatalysis in both the origin of primitive life on Earth and formation of modern environments on Mars.

Hydrogen production by Tuning the Photonic Band Gap with the Electronic Band Gap of TiO2

PubMed Central

Waterhouse, G. I. N.; Wahab, A. K.; Al-Oufi, M.; Jovic, V.; Anjum, D. H.; Sun-Waterhouse, D.; Llorca, J.; Idriss, H.

2013-01-01

Tuning the photonic band gap (PBG) to the electronic band gap (EBG) of Au/TiO2 catalysts resulted in considerable enhancement of the photocatalytic water splitting to hydrogen under direct sunlight. Au/TiO2 (PBG-357 nm) photocatalyst exhibited superior photocatalytic performance under both UV and sunlight compared to the Au/TiO2 (PBG-585 nm) photocatalyst and both are higher than Au/TiO2 without the 3 dimensionally ordered macro-porous structure materials. The very high photocatalytic activity is attributed to suppression of a fraction of electron-hole recombination route due to the co-incidence of the PBG with the EBG of TiO2 These materials that maintain their activity with very small amount of sacrificial agents (down to 0.5 vol.% of ethanol) are poised to find direct applications because of their high activity, low cost of the process, simplicity and stability. PMID:24108361

Thermally Strained Band Gap Engineering of Transition-Metal Dichalcogenide Bilayers with Enhanced Light-Matter Interaction toward Excellent Photodetectors.

PubMed

Wang, Sheng-Wen; Medina, Henry; Hong, Kuo-Bin; Wu, Chun-Chia; Qu, Yindong; Manikandan, Arumugam; Su, Teng-Yu; Lee, Po-Tsung; Huang, Zhi-Quan; Wang, Zhiming; Chuang, Feng-Chuan; Kuo, Hao-Chung; Chueh, Yu-Lun

2017-09-26

Integration of strain engineering of two-dimensional (2D) materials in order to enhance device performance is still a challenge. Here, we successfully demonstrated the thermally strained band gap engineering of transition-metal dichalcogenide bilayers by different thermal expansion coefficients between 2D materials and patterned sapphire structures, where MoS 2 bilayers were chosen as the demonstrated materials. In particular, a blue shift in the band gap of the MoS 2 bilayers can be tunable, displaying an extraordinary capability to drive electrons toward the electrode under the smaller driven bias, and the results were confirmed by simulation. A model to explain the thermal strain in the MoS 2 bilayers during the synthesis was proposed, which enables us to precisely predict the band gap-shifted behaviors on patterned sapphire structures with different angles. Furthermore, photodetectors with enhancement of 286% and 897% based on the strained MoS 2 on cone- and pyramid-patterned sapphire substrates were demonstrated, respectively.

Slab photonic crystals with dimer colloid bases

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

Riley, Erin K.; Liddell Watson, Chekesha M., E-mail: cliddell@ccmr.cornell.edu

2014-06-14

The photonic band gap properties for centered rectangular monolayers of asymmetric dimers are reported. Colloids in suspension have been organized into the phase under confinement. The theoretical model is inspired by the range of asymmetric dimers synthesized via seeded emulsion polymerization and explores, in particular, the band structures as a function of degree of lobe symmetry and degree of lobe fusion. These parameters are varied incrementally from spheres to lobe-tangent dimers over morphologies yielding physically realizable particles. The work addresses the relative scarcity of theoretical studies on photonic crystal slabs with vertical variation that is consistent with colloidal self-assembly. Odd,more » even and polarization independent gaps in the guided modes are determined for direct slab structures. A wide range of lobe symmetry and degree of lobe fusion combinations having Brillouin zones with moderate to high isotropy support gaps between odd mode band indices 3-4 and even mode band indices 1-2 and 2-3.« less

Complete multipactor suppression in an X-band dielectric-loaded accelerating structure

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

Jing, C.; Gold, S. H.; Fischer, Richard

2016-05-09

Multipactor is a major issue limiting the gradient of rf-driven Dielectric-Loaded Accelerating (DLA) structures. Theoretical models have predicted that an axial magnetic field applied to DLA structures may completely block the multipactor discharge. However, previous attempts to demonstrate this magnetic field effect in an X-band traveling-wave DLA structure were inconclusive, due to the axial variation of the applied magnetic field, and showed only partial suppression of the multipactor loading [Jing et al., Appl. Phys. Lett. 103, 213503 (2013)]. The present experiment has been performed under improved conditions with a uniform axial magnetic field extending along the length of an X-bandmore » standing-wave DLA structure. Multipactor loading began to be continuously reduced starting from 3.5 kG applied magnetic field and was completely suppressed at 8 kG. Dependence of multipactor suppression on the rf gradient inside the DLA structure was also measured.« less

Thermal, electronic and ductile properties of lead-chalcogenides under pressure.

PubMed

Gupta, Dinesh C; Bhat, Idris Hamid

2013-09-01

Fully relativistic pseudo-potential ab-initio calculations have been performed to investigate the high pressure phase transition, elastic and electronic properties of lead-chalcogenides including the less known lead polonium. The calculated ground state parameters, for the rock-salt structure show good agreement with the experimental data. PbS, PbSe, PbTe and PbPo undergo a first-order phase transition from rock-salt to CsCl structure at 19.4, 15.5, 11.5 and 7.3 GPa, respectively. The elastic properties have also been calculated. The calculations successfully predicted the location of the band gap at L-point of Brillouin zone and the band gap for each material at ambient pressure. It is observed that unlike other lead-chalcogenides, PbPo is semi-metal at ambient pressure. The pressure variation of the energy gap indicates that these materials metalize under pressure. The electronic structures of these materials have been computed in parent as well as in high pressure B2 phase.

Strain and electric-field tunable valley states in 2D van der Waals MoTe2/WTe2 heterostructures

NASA Astrophysics Data System (ADS)

Zheng, Zhida; Wang, Xiaocha; Mi, Wenbo

2016-12-01

The strain and electric-field effects on the electronic structure of MoTe2/WTe2 van der Waals heterostructures are investigated by first-principles calculations. The MoTe2/WTe2 heterostructures are indirect band gap semiconductors under different strains except for 2%. At a strain from  -6% to 6% under a zero electric field, the band gap is 0.56, 0.62, 0.69, 0.62, 0.46, 0.37 and 0.29 eV, respectively. Meanwhile, spin splitting at the conduction band minimum (CBM) decreases monotonically from 76-1 meV, and that at the valance band maximum (VBM) is 232, 266, 292, 307, 319, 302 and 283 meV. At an electric field from  -0.3 to 0.3 V Å-1 under a 2% strain, VBM splitting decreases from 499-77 meV, but CBM splitting almost remains at 33 meV. A semiconductor-metal transition appears at an electric field of  -0.3 V Å-1. At different electric fields under a  -4% strain, CBM splitting monotonically increases from 37-154 meV, but VBM splitting is 437, 438, 378, 273, 150, 78 and 134 meV, respectively. Our results can provide a more significant basis for spintronic and valleytronic devices.

Layered Chalcogenides beyond Graphene: from Electronic Structure Evolution to the Spin Transport

NASA Astrophysics Data System (ADS)

Yuan, Hongtao

2014-03-01

Recent efforts on graphene-like atomic layer materials, aiming at novel electronic properties and quantum phenomena beyond graphene, have attracted much attention for potential electronics/spintronics applications. Compared to the weak spin-orbit-interaction (SOI) in graphene, metal chalcogenides MX2 have heavy 4d/5d elements with strong atomic SOI, providing a unique way for generating spin polarization based on valleytronics physics. Indeed, such a spin-polarized band structure has been demonstrated theoretically and supported by optical investigations. However, despite these exciting progresses, following two important issues in MX2 community remain elusive: 1. the quantitative band structure of MX2 compounds (where are the valleys -band maxima/minima- locating in the BZ) have not been experimentally confirmed. Especially for those cleaved ultrathin mono- and bi-layer flakes hosting most of recently-reported exotic phenomena at the 2D limit, the direct detection for band dispersion becomes of great importance for valleytronics. 2. Spin transports have seldom been reported even though such a strong SOI system can serve as an ideal platform for the spin polarization and spin transport. In this work, we started from the basic electronic structures of representative MX2, obtained by ARPES, and investigated both the band variation between these compounds and their band evolution from bulk to the monolayer limit. After having a systematic understanding on band structures, we reported a giant Zeeman-type spin-polarization generated and modulated by an external electric field in WSe2 electric-double-layer transistors. The non-magnetic approach for realizing such an intriguing spin splitting not only keeps the system time-reversally invariant but also suggests a new paradigm for manipulating the spin-degrees of freedom of electrons. Acknowledge the support from DoE, BES, Division of MSE under contract DE-AC02-76SF00515.

Structuring β-Ga2O3 photonic crystal photocatalyst for efficient degradation of organic pollutants.

PubMed

Li, Xiaofang; Zhen, Xiuzheng; Meng, Sugang; Xian, Jiangjun; Shao, Yu; Fu, Xianzhi; Li, Danzhen

2013-09-03

Coupling photocatalysts with photonic crystals structure is based on the unique property of photonic crystals in confining, controlling, and manipulating the incident photons. This combination enhances the light absorption in photocatalysts and thus greatly improves their photocatalytic performance. In this study, Ga2O3 photonic crystals with well-arranged skeleton structures were prepared via a dip-coating infiltration method. The positions of the electronic band absorption for Ga2O3 photonic crystals could be made to locate on the red edge, on the blue edge, and away from the edge of their photonic band gaps by changing the pore sizes of the samples, respectively. Particularly, the electronic band absorption of the Ga2O3 photonic crystal with a pore size of 135 nm was enhanced more than other samples by making it locate on the red edge of its photonic band gap, which was confirmed by the higher instantaneous photocurrent and photocatalytic activity for the degradation of various organic pollutants under ultraviolet light irradiation. Furthermore, the degradation mechanism over Ga2O3 photonic crystals was discussed. The design of Ga2O3 photonic crystals presents a prospective application of photonic crystals in photocatalysis to address light harvesting and quantum efficiency problems through manipulating photons or constructing photonic crystal structure as groundwork.

Topological Nodal Cooper Pairing in Doped Weyl Metals

NASA Astrophysics Data System (ADS)

Li, Yi; Haldane, F. D. M.

2018-02-01

We generalize the concept of Berry connection of the single-electron band structure to that of a two-particle Cooper pairing state between two Fermi surfaces with opposite Chern numbers. Because of underlying Fermi surface topology, the pairing Berry phase acquires nontrivial monopole structure. Consequently, pairing gap functions have topologically protected nodal structure as vortices in the momentum space with the total vorticity solely determined by the pair monopole charge qp. The nodes of gap function behave as the Weyl-Majorana points of the Bogoliubov-de Gennes pairing Hamiltonian. Their relation with the connection patterns of the surface modes from the Weyl band structure and the Majorana surface modes inside the pairing gap is also discussed. Under the approximation of spherical Fermi surfaces, the pairing symmetry are represented by monopole harmonic functions. The lowest possible pairing channel carries angular momentum number j =|qp|, and the corresponding gap functions are holomorphic or antiholomorphic functions on Fermi surfaces. After projected on the Fermi surfaces with nontrivial topology, all the partial-wave channels of pairing interactions acquire the monopole charge qp independent of concrete pairing mechanism.

Side-looking airborne radar image interpretation and geological mapping: Problems and results

NASA Technical Reports Server (NTRS)

Scanvic, J. Y.; Soubari, E. H.

1980-01-01

Geological experiments and surveys conducted by BRGM and GDTA members to evaluate interest in SLAR image interpretation are summarized. Two surveys were selected for presentation: Les Vans (Massif central, France) and Guyana (South America). They have permitted a comparison between different types of SLAR: Goodyear, Motorola, JPL, and Vigie in term of lithological and structural applications. On the Les Vans test site conclusions reached concern radiometry, which is better on L-band imagery, polarization, HV being more useful than HH for geological mapping in an L-band system, wavelength and illuminations. Over Guyana, the use of Goodyear X-band SLAR enables satisfactory geological and structural mapping under heavy equatorial forest with cloud cover conditions. A differential program was developed for fracture filtering and image enhancement with a coherent light laser, and significant results were obtained.

Ba 2TeO as an optoelectronic material: First-principles study

DOE PAGES

Sun, Jifeng; Shi, Hongliang; Du, Mao-Hua; ...

2015-05-21

The band structure, optical and defects properties of Ba 2TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or transparent conducting material. Ba 2TeO crystallizes with tetragonal structure (space group P4/nmm) and with a 2.93 eV optical band gap1. We find relatively modest band masses for both electrons and holes suggesting applications. Optical properties show a infrared-red absorption when doped. This could potentially be useful for combining wavelength filtering and transparent conducting functions. Furthermore, our defect calculations show that Ba 2TeO is intrinsically p-type conducting under Ba-poor condition. However, the spontaneousmore » formation of the donor defects may constrain the p-type transport properties and would need to be addressed to enable applications.« less

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

PubMed

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

2014-10-08

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

Analysis and Design of a Novel W-band SPST Switch by Employing Full-Wave EM Simulator

NASA Astrophysics Data System (ADS)

Xu, Zhengbin; Guo, Jian; Qian, Cheng; Dou, Wenbin

2011-12-01

In this paper, a W-band single pole single throw (SPST) switch based on a novel PIN diode model is presented. The PIN diode is modeled using a full-wave electromagnetic (EM) simulator and its parasitic parameters under both forward and reverse bias states are described by a T-network. By this approach, the measurement-based model, which is usually a must for high performance switch design, is no longer necessary. A compensation structure is optimized to obtain a high isolation of the switch. Accordingly, a W-band SPST switch is designed using a full wave EM simulator. Measurement results agree very well with simulated ones. Our measurements show that the developed switch has less than 1.5 dB insertion loss under the `on' state from 88 GHz to 98 GHz. Isolation greater than 30 dB over 2 GHz bandwidth and greater than 20 dB over 5 GHz bandwidth can be achieved at the center frequency of 94 GHz under the `off' state.

Simulation study of short-channel effects of tunnel field-effect transistors

NASA Astrophysics Data System (ADS)

Fukuda, Koichi; Asai, Hidehiro; Hattori, Junichi; Mori, Takahiro; Morita, Yukinori; Mizubayashi, Wataru; Masahara, Meishoku; Migita, Shinji; Ota, Hiroyuki; Endo, Kazuhiro; Matsukawa, Takashi

2018-04-01

Short-channel effects of tunnel field-effect transistors (FETs) are investigated in detail using simulations of a nonlocal band-to-band tunneling model. Discussion is limited to silicon. Several simulation scenarios were considered to address different effects, such as source overlap and drain offset effects. Adopting the drain offset to suppress the drain leakage current suppressed the short channel effects. The physical mechanism underlying the short-channel behavior of the tunnel FETs (TFETs) was very different from that of metal-oxide-semiconductor FETs (MOSFETs). The minimal gate lengths that do not lose on-state current by one order are shown to be 3 nm for single-gate structures and 2 nm for double gate structures, as determined from the drain offset structure.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Strain engineering on electronic structure and carrier mobility in monolayer GeP3

NASA Astrophysics Data System (ADS)

Zeng, Bowen; Long, Mengqiu; Zhang, Xiaojiao; Dong, Yulan; Li, Mingjun; Yi, Yougen; Duan, Haiming

2018-06-01

Using density functional theory coupled with the Boltzmann transport equation with relaxation time approximation, we have studied the strain effect on the electronic structure and carrier mobility of two-dimensional monolayer GeP3. We find that the energies of valence band maximum and conduction band minimum are nearly linearly shifted with a biaxial strain in the range of  ‑4% to 6%, and the band structure experiences a remarkable transition from semiconductor to metal with the appropriate compression (‑5% strain). Under biaxial strain, the mobility of the electron and hole in monolayer GeP3 reduces and increases by more than one order of magnitude, respectively. It is suggested that it is possible to perform successive transitions from an n-type semiconductor (‑4% strain) to a good performance p-semiconductor (+6% strain) by applying strain in monolayer GeP3, which is potentially useful for flexible electronics and nanosized mechanical sensors.

Deformation Behavior and Structure of i-Al-Cu-Fe Quasicrystalline Alloy in Vicinity of Nanoindenter Indentation

NASA Astrophysics Data System (ADS)

Shalaeva, E. V.; Selyanin, I. O.; Smirnova, E. O.; Smirnov, S. V.; Novachek, D. D.

2018-02-01

The nanoindentation tests have been carried out for the quasicrystalline polygrain Al62.4Cu25.3Fe12.3 alloy with the icosahedral structure i; the load P-displacement h diagrams have been used to estimate the contributions of plastic deformation (monotonic and intermittent), and the structures of the transverse microscopic sections have been studied in the vicinity of indentations by electron microscopy. It is shown that several systems of deformation bands are formed in the elasto-plastic zone in the vicinity of the indentations along the close-packed planes of the i lattice with the five-fold and two-fold symmetry axes; the bands often begin from cracks and manifest the signs of the dislocation structure. The traces of the phase transformation with the formation of the β-phase areas are observed only in a thin layer under an indenter. The effects of intermittent deformation are up to 50% of the total inelastic deformation and are related to the plastic behavior of the quasicrystal-activation and passage of deformation bands and also the formation of undersurface micro- and nanosized cracks.

Multi-level diffractive optics for single laser exposure fabrication of telecom-band diamond-like 3-dimensional photonic crystals.

PubMed

Chanda, Debashis; Abolghasemi, Ladan E; Haque, Moez; Ng, Mi Li; Herman, Peter R

2008-09-29

We present a novel multi-level diffractive optical element for diffractive optic near-field lithography based fabrication of large-area diamond-like photonic crystal structure in a single laser exposure step. A multi-level single-surface phase element was laser fabricated on a thin polymer film by two-photon polymerization. A quarter-period phase shift was designed into the phase elements to generate a 3D periodic intensity distribution of double basis diamond-like structure. Finite difference time domain calculation of near-field diffraction patterns and associated isointensity surfaces are corroborated by definitive demonstration of a diamond-like woodpile structure formed inside thick photoresist. A large number of layers provided a strong stopband in the telecom band that matched predictions of numerical band calculation. SEM and spectral observations indicate good structural uniformity over large exposure area that promises 3D photonic crystal devices with high optical quality for a wide range of motif shapes and symmetries. Optical sensing is demonstrated by spectral shifts of the Gamma-Zeta stopband under liquid emersion.

Strain-induced enhancement of thermoelectric performance of TiS2 monolayer based on first-principles phonon and electron band structures

NASA Astrophysics Data System (ADS)

Li, Guanpeng; Yao, Kailun; Gao, Guoying

2018-01-01

Using first-principle calculations combined with Boltzmann transport theory, we investigate the biaxial strain effect on the electronic and phonon thermal transport properties of a 1 T (CdI2-type) structural TiS2 monolayer, a recent experimental two-dimensional (2D) material. It is found that the electronic band structure can be effectively modulated and that the band gap experiences an indirect-direct-indirect transition with increasing tensile strain. The band convergence induced by the tensile strain increases the Seebeck coefficient and the power factor, while the lattice thermal conductivity is decreased under the tensile strain due to the decreasing group velocity and the increasing scattering chances between the acoustic phonon modes and the optical phonon modes, which together greatly increase the thermoelectric performance. The figure of merit can reach 0.95 (0.82) at an 8 percent tensile strain for the p-type (n-type) doping, which is much larger than that without strain. The present work suggests that the TiS2 monolayer is a good candidate for 2D thermoelectric materials, and that biaxial strain is a powerful tool with which to enhance thermoelectric performance.

Strain-induced enhancement of thermoelectric performance of TiS2 monolayer based on first-principles phonon and electron band structures.

PubMed

Li, Guanpeng; Yao, Kailun; Gao, Guoying

2018-01-05

Using first-principle calculations combined with Boltzmann transport theory, we investigate the biaxial strain effect on the electronic and phonon thermal transport properties of a 1 T (CdI 2 -type) structural TiS 2 monolayer, a recent experimental two-dimensional (2D) material. It is found that the electronic band structure can be effectively modulated and that the band gap experiences an indirect-direct-indirect transition with increasing tensile strain. The band convergence induced by the tensile strain increases the Seebeck coefficient and the power factor, while the lattice thermal conductivity is decreased under the tensile strain due to the decreasing group velocity and the increasing scattering chances between the acoustic phonon modes and the optical phonon modes, which together greatly increase the thermoelectric performance. The figure of merit can reach 0.95 (0.82) at an 8 percent tensile strain for the p-type (n-type) doping, which is much larger than that without strain. The present work suggests that the TiS 2 monolayer is a good candidate for 2D thermoelectric materials, and that biaxial strain is a powerful tool with which to enhance thermoelectric performance.

Optical phonon modes in rhombohedral boron monosulfide under high pressure

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

Cherednichenko, Kirill A.; IMPMC, UPMC Sorbonne Universités, CNRS UMR 7590, 75005 Paris; LSPM–CNRS, Université Paris Nord, 93430 Villetaneuse

2015-05-14

Raman spectra of rhombohedral boron monosulfide (r-BS) were measured under pressures up to 34 GPa at room temperature. No pressure-induced structural phase transition was observed, while strong pressure shift of Raman bands towards higher wavenumbers has been revealed. IR spectroscopy as a complementary technique has been used in order to completely describe the phonon modes of r-BS. All experimentally observed bands have been compared with theoretically calculated ones and modes assignment has been performed. r-BS enriched by {sup 10}B isotope was synthesized, and the effect of boron isotopic substitution on Raman spectra was observed and analyzed.

Quasiparticle and optical properties of strained stanene and stanane.

PubMed

Lu, Pengfei; Wu, Liyuan; Yang, Chuanghua; Liang, Dan; Quhe, Ruge; Guan, Pengfei; Wang, Shumin

2017-06-20

Quasiparticle band structures and optical properties of two dimensional stanene and stanane (fully hydrogenated stanene) are studied by the GW and GW plus Bethe-Salpeter equation (GW-BSE) approaches, with inclusion of the spin-orbit coupling (SOC). The SOC effect is significant for the electronic and optical properties in both stanene and stanane, compared with their group IV-enes and IV-anes counterparts. Stanene is a semiconductor with a quasiparticle band gap of 0.10 eV. Stanane has a sizable band gap of 1.63 eV and strongly binding exciton with binding energy of 0.10 eV. Under strain, the quasiparticle band gap and optical spectrum of both stanene and stanane are tunable.

Study of structural, electronic and optical properties of tungsten doped bismuth oxychloride by DFT calculations.

PubMed

Yang, Wenjuan; Wen, Yanwei; Chen, Rong; Zeng, Dawen; Shan, Bin

2014-10-21

First-principle calculations have been carried out to investigate structural stabilities, electronic structures and optical properties of tungsten doped bismuth oxychloride (BiOCl). The structures of substitutional and interstitial tungsten, and in the form of WO6-ligand-doped BiOCl are examined. The substitutional and interstitial tungsten doping leads to discrete midgap states within the forbidden band gap, which has an adverse effect on the photocatalytic properties. On the other hand, the WO6-ligand-doped BiOCl structure induces a continuum of hybridized states in the forbidden gap, which favors transport of electrons and holes and could result in enhancement of visible light activity. In addition, the band gap of WO6-BiOCl decreases by 0.25 eV with valence band maximum (VBM) shifting upwards compared to that of pure BiOCl. By calculating optical absorption spectra of pure BiOCl and WO6-ligand-doped BiOCl structure, it is found that the absorption peak of the WO6-ligand-doped BiOCl structure has a red shift towards visible light compared with that of pure BiOCl, which agrees well with experimental observations. These results reveal the tungsten doped BiOCl system as a promising material in photocatalytic decomposition of organics and water splitting under sunlight irradiation.

Defect-related photoluminescence in Mg-doped GaN nanostructures

NASA Astrophysics Data System (ADS)

Reshchikov, M. A.; Shahedipour-Sandvik, F.; Messer, B. J.; Jindal, V.; Tripathi, N.; Tungare, M.

2009-12-01

Thin film of GaN:Mg, pyramidal GaN:Mg on GaN, sapphire and AlN substrates were grown in a MOCVD system under same growth conditions and at the same time. In samples with Mg-doped GaN pyramids on GaN:Si template a strong ultraviolet (UVL) band with few phonon replicas dominated at low temperature and was attributed to transitions from shallow donors to shallow Mg acceptor. In samples grown on sapphire and AlN substrates the UVL band appeared as a structureless band with the maximum at about 3.25 eV. There is a possibility that the structureless UVL band and the UVL band with phonon structure have different origin. In addition to the UVL band, the blue luminescence (BL) band peaking at 2.9 eV was observed in samples representing GaN:Mg pyramids on GaN:Si substrate. It is preliminary attributed to transitions from shallow donors to Zn acceptor in GaN:Si substrate.

HOM-Free Linear Accelerating Structure for e+ e- Linear Collider at C-Band

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

Kubo, Kiyoshi

2003-07-07

HOM-free linear acceleration structure using the choke mode cavity (damped cavity) is now under design for e{sup +}e{sup -} linear collider project at C-band frequency (5712 MHz). Since this structure shows powerful damping effect on most of all HOMs, there is no multibunch problem due to long range wakefields. The structure will be equipped with the microwave absorbers in each cells and also the in-line dummy load in the last few cells. The straightness tolerance for 1.8 m long structure is closer than 30 {micro}m for 25% emittance dilution limit, which can be achieved by standard machining and braising techniques.more » Since it has good vacuum pumping conductance through annular gaps in each cell, instabilities due to the interaction of beam with the residual-gas and ions can be minimized.« less

Electrical and band structural analyses of Ti1-x Al x O y films grown by atomic layer deposition on p-type GaAs

NASA Astrophysics Data System (ADS)

An, Youngseo; Mahata, Chandreswar; Lee, Changmin; Choi, Sungho; Byun, Young-Chul; Kang, Yu-Seon; Lee, Taeyoon; Kim, Jiyoung; Cho, Mann-Ho; Kim, Hyoungsub

2015-10-01

Amorphous Ti1-x Al x O y films in the Ti-oxide-rich regime (x  <  0.5) were deposited on p-type GaAs via atomic layer deposition with titanium isopropoxide, trimethylaluminum, and H2O precursor chemistry. The electrical properties and energy band alignments were examined for the resulting materials with their underlying substrates, and significant frequency dispersion was observed in the accumulation region of the Ti-oxide-rich Ti1-x Al x O y films. Although a further reduction in the frequency dispersion and leakage current (under gate electron injection) could be somewhat achieved through a greater addition of Al-oxide in the Ti1-x Al x O y film, the simultaneous decrease in the dielectric constant proved problematic in finding an optimal composition for application as a gate dielectric on GaAs. The spectroscopic band alignment measurements of the Ti-oxide-rich Ti1-x Al x O y films indicated that the band gaps had a rather slow increase with the addition of Al-oxide, which was primarily compensated for by an increase in the valance band offset, while a nearly-constant conduction band offset with a negative electron barrier height was maintained.

Crystal structure, stability, and optoelectronic properties of the organic-inorganic wide-band-gap perovskite CH3NH3BaI3 : Candidate for transparent conductor applications

NASA Astrophysics Data System (ADS)

Kumar, Akash; Balasubramaniam, K. R.; Kangsabanik, Jiban; Vikram, Alam, Aftab

2016-11-01

Structural stability, electronic structure, and optical properties of CH3NH3BaI3 hybrid perovskite are examined from theory as well as experiment. Solution-processed thin films of CH3NH3BaI3 exhibited a high transparency in the wavelength range of 400-825 nm (1.5-3.1 eV for which the photon current density is highest in the solar spectrum) which essentially justifies a high band gap of 4 eV obtained by theoretical estimation. Also, the x-ray diffraction patterns of the thin films match well with the {00 l } peaks of the simulated pattern obtained from the relaxed unit cell of CH3NH3BaI3 , crystallizing in the I 4 /m c m space group, with lattice parameters, a =9.30 Å, c =13.94 Å. Atom projected density of state and band structure calculations reveal the conduction and valence band edges to be comprised primarily of barium d orbitals and iodine p orbitals, respectively. The larger band gap of CH3NH3BaI3 compared to CH3NH3PbI3 can be attributed to the lower electronegativity coupled with the lack of d orbitals in the valence band of Ba2 +. A more detailed analysis reveals the excellent chemical and mechanical stability of CH3NH3BaI3 against humidity, unlike its lead halide counterpart, which degrades under such conditions. We propose La to be a suitable dopant to make this compound a promising candidate for transparent conductor applications, especially for all perovskite solar cells. This claim is supported by our calculated results on charge concentration, effective mass, and vacancy formation energies.

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.

Effect of varying Ga content in ZnO:GaN solid solution synthesized by solution combustion technique for photocatalytic applications

NASA Astrophysics Data System (ADS)

Menon, Sumithra Sivadas; Janani, R.; Baskar, K.; Gupta, Bhavana; Singh, Shubra

2017-05-01

ZnO:GaN (oxy)nitride solid solution has been established as the most efficient non-oxide photocatalyst for water splitting under visible irradiation with one step photoexcitation and also boasts a band gap tunability from 2.8 eV to 2.5 eV[1]. The solid solution of GaN in ZnO is formed by the intersubstitution of few of Zn/O ions by Ga/N ions, and this results in the introduction of new defect levels above the valence band which narrows the effective band gap enabling activity under visible region of spectra. In this work, we report the synthesis of ZnO:GaN solid solution by a solution combustion technique where metal nitrates and urea are used as precursors. The Zn/Ga ratio was varied from 16 to 1 in the precursors. The as synthesized samples were characterized as phase pure by X-ray diffraction, where the wurtzite structure was retained up to Zn/Ga ratio of 5. The Diffuse reflectance spectroscopy studies revealed that as the Ga content in the solid solution increases there is a reduction in band gap, from 2.9 eV to 2.4 eV. The reduced band gap of the samples facilitates its photocatalytic activity under visible region of the spectra as evaluated by photoelectrochemical measurements.

Coral Disease Diagnostics: What's between a Plague and a Band?▿

PubMed Central

Ainsworth, T. D.; Kramasky-Winter, E.; Loya, Y.; Hoegh-Guldberg, O.; Fine, M.

2007-01-01

Recently, reports of coral disease have increased significantly across the world's tropical oceans. Despite increasing efforts to understand the changing incidence of coral disease, very few primary pathogens have been identified, and most studies remain dependent on the external appearance of corals for diagnosis. Given this situation, our current understanding of coral disease and the progression and underlying causes thereof is very limited. In the present study, we use structural and microbial studies to differentiate different forms of black band disease: atypical black band disease and typical black band disease. Atypical black band diseased corals were infected with the black band disease microbial consortium yet did not show any of the typical external signs of black band disease based on macroscopic observations. In previous studies, these examples, here referred to as atypical black band disease, would have not been correctly diagnosed. We also differentiate white syndrome from white diseases on the basis of tissue structure and the presence/absence of microbial associates. White diseases are those with dense bacterial communities associated with lesions of symbiont loss and/or extensive necrosis of tissues, while white syndromes are characteristically bacterium free, with evidence for extensive programmed cell death/apoptosis associated with the lesion and the adjacent tissues. The pathology of coral disease as a whole requires further investigation. This study emphasizes the importance of going beyond the external macroscopic signs of coral disease for accurate disease diagnosis. PMID:17158622

Revivals of electron currents and topological-band insulator transitions in 2D gapped Dirac materials

NASA Astrophysics Data System (ADS)

Romera, E.; Bolívar, J. C.; Roldán, J. B.; de los Santos, F.

2016-07-01

We have studied the time evolution of electron wave packets in silicene under perpendicular magnetic and electric fields to characterize topological-band insulator transitions. We have found that at the charge neutrality points, the periodicities exhibited by the wave packet dynamics (classical and revival times) reach maximum values, and that the electron currents reflect the transition from a topological insulator to a band insulator. This provides a signature of topological phase transition in silicene that can be extended to other 2D Dirac materials isostructural to graphene and with a buckled structure and a significant spin-orbit coupling.

Ab-initio calculation of electronic structure and optical properties of AB-stacked bilayer α-graphyne

NASA Astrophysics Data System (ADS)

Behzad, Somayeh

2016-09-01

Monolayer α-graphyne is a new two-dimensional carbon allotrope with many special features. In this work the electronic properties of AA- and AB-stacked bilayers of this material and then the optical properties are studied, using first principle plane wave method. The electronic spectrum has two Dirac cones for AA stacked bilayer α-graphyne. For AB-stacked bilayer, the interlayer interaction changes the linear bands into parabolic bands. The optical spectra of the most stable AB-stacked bilayer closely resemble to that of the monolayer, except for small shifts of peak positions and increasing of their intensity. For AB-stacked bilayer, a pronounced peak has been found at low energies under the perpendicular polarization. This peak can be clearly ascribed to the transitions at the Dirac point as a result of the small degeneracy lift in the band structure.

Tunable dual-band graphene-based infrared reflectance filter.

PubMed

Goldflam, Michael D; Ruiz, Isaac; Howell, Stephen W; Wendt, Joel R; Sinclair, Michael B; Peters, David W; Beechem, Thomas E

2018-04-02

We experimentally demonstrated an actively tunable optical filter that controls the amplitude of reflected long-wave-infrared light in two separate spectral regions concurrently. Our device exploits the dependence of the excitation energy of plasmons in a continuous and unpatterned sheet of graphene on the Fermi-level, which can be controlled via conventional electrostatic gating. The filter enables simultaneous modification of two distinct spectral bands whose positions are dictated by the device geometry and graphene plasmon dispersion. Within these bands, the reflected amplitude can be varied by over 15% and resonance positions can be shifted by over 90 cm -1 . Electromagnetic simulations verify that tuning arises through coupling of incident light to graphene plasmons by a grating structure. Importantly, the tunable range is determined by a combination of graphene properties, device structure, and the surrounding dielectrics, which dictate the plasmon dispersion. Thus, the underlying design shown here is applicable across a broad range of infrared frequencies.

Engineering of band gap states of amorphous SiZnSnO semiconductor as a function of Si doping concentration.

PubMed

Choi, Jun Young; Heo, Keun; Cho, Kyung-Sang; Hwang, Sung Woo; Kim, Sangsig; Lee, Sang Yeol

2016-11-04

We investigated the band gap of SiZnSnO (SZTO) with different Si contents. Band gap engineering of SZTO is explained by the evolution of the electronic structure, such as changes in the band edge states and band gap. Using ultraviolet photoelectron spectroscopy (UPS), it was verified that Si atoms can modify the band gap of SZTO thin films. Carrier generation originating from oxygen vacancies can modify the band-gap states of oxide films with the addition of Si. Since it is not easy to directly derive changes in the band gap states of amorphous oxide semiconductors, no reports of the relationship between the Fermi energy level of oxide semiconductor and the device stability of oxide thin film transistors (TFTs) have been presented. The addition of Si can reduce the total density of trap states and change the band-gap properties. When 0.5 wt% Si was used to fabricate SZTO TFTs, they showed superior stability under negative bias temperature stress. We derived the band gap and Fermi energy level directly using data from UPS, Kelvin probe, and high-resolution electron energy loss spectroscopy analyses.

Engineering of band gap states of amorphous SiZnSnO semiconductor as a function of Si doping concentration

PubMed Central

Choi, Jun Young; Heo, Keun; Cho, Kyung-Sang; Hwang, Sung Woo; Kim, Sangsig; Lee, Sang Yeol

2016-01-01

We investigated the band gap of SiZnSnO (SZTO) with different Si contents. Band gap engineering of SZTO is explained by the evolution of the electronic structure, such as changes in the band edge states and band gap. Using ultraviolet photoelectron spectroscopy (UPS), it was verified that Si atoms can modify the band gap of SZTO thin films. Carrier generation originating from oxygen vacancies can modify the band-gap states of oxide films with the addition of Si. Since it is not easy to directly derive changes in the band gap states of amorphous oxide semiconductors, no reports of the relationship between the Fermi energy level of oxide semiconductor and the device stability of oxide thin film transistors (TFTs) have been presented. The addition of Si can reduce the total density of trap states and change the band-gap properties. When 0.5 wt% Si was used to fabricate SZTO TFTs, they showed superior stability under negative bias temperature stress. We derived the band gap and Fermi energy level directly using data from UPS, Kelvin probe, and high-resolution electron energy loss spectroscopy analyses. PMID:27812035

Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of M2O3(M =Al ,Ga ,In )

NASA Astrophysics Data System (ADS)

Sabino, Fernando P.; Besse, Rafael; Oliveira, Luiz Nunes; Wei, Su-Huai; Da Silva, Juarez L. F.

2015-11-01

Good transparent conducting oxides (TCOs), such as In2O3 :Sn (ITO), usually combine large optical band gaps, essential for high transparency, with relatively small fundamental band gaps due to low conduction-band minima, which favor n -type doping and enhance the electrical conductivity. It has been understood that the optical band gaps are wider than the fundamental band gaps because optical transitions between the band-edge states are forbidden. The mechanism blocking such transitions, which can play a crucial role in the designing of alternative TCOs, nonetheless remains obscure. Here, based on first-principles density functional theory calculations and symmetry analysis of three oxides, M2O3 (M =Al ,Ga ,In ), we identify the physical origin of the gap disparities. Three conditions are necessary: (1) the crystal structure must have global inversion symmetry; (2) in order to belong to the Ag or A1 g irreducible representations, the states at the conduction-band minimum must have cation and oxygen s character; (3) in order to have g parity, the oxygen p orbitals constituting the states near the valence-band maximum must be strongly coupled to the cation d orbitals. Under these conditions, optical excitations across the fundamental gap will be forbidden. The three criteria explain the trends in the M2O3 (M =Al,Ga,In) sequence, in particular, explaining why In2O3 in the bixbyite structure yields the highest figure of merit. Our study provides guidelines expected to be instrumental in the search for new TCO materials.

Theoretical investigation of the structural stabilities, optoelectronic properties and thermodynamic characteristics of GaPxSb1-x ternary alloys

NASA Astrophysics Data System (ADS)

Oumelaz, F.; Nemiri, O.; Boumaza, A.; Ghemid, S.; Meradji, H.; Bin Omran, S.; El Haj Hassan, F.; Rai, D. P.; Khenata, R.

2018-06-01

In this theoretical study, we have investigated the structural, phase transition, electronic, thermodynamic and optical properties of GaPxSb1-x ternary alloys. Our calculations are performed with the WIEN2k code based on density functional theory using the full-potential linearized augmented plane wave method. For the electron exchange-correlation potential, a generalized gradient approximation within Wu-Cohen scheme is considered. The recently developed Tran-Blaha modified Becke-Johnson potential has also been used to improve the underestimated band gap. The structural properties, including the lattice constants, the bulk moduli and their pressure derivatives are in very good agreement with the available experimental data and theoretical results. Several structural phase transitions were studied here to establish the stable structure and to predict the phase transition under hydrostatic pressure. The computed transition pressure (Pt) of the material of our interest from the zinc blende (B3) to the rock salt (B1) phase has been determined and found to agree well with the experimental and theoretical data. The calculated band structure shows that GaSb binary compound and the ternary alloys are direct band gap semiconductors. Optical parameters such as the dielectric constants and the refractive indices are calculated and analyzed. The thermodynamic results are also interpreted and analyzed.

Electronic and optical properties of α-InX (X = S, Se and Te) monolayer: Under strain conditions

NASA Astrophysics Data System (ADS)

Jalilian, Jaafar; Safari, Mandana

2017-04-01

Using ab initio study, the structural, electronic and optical properties of α-InX (X = S, Se and Te) are investigated under tensile and compressive strain conditions. The results illustrate that exerting biaxial tensile and compressive strain conditions can lead to a tunable energy gap with a linear trend. The shape of valence band maximum (VBM) and conduction band minimum (CBM) is so sensitive to applying tensile and compressive strain. Besides, a shift in optical spectra toward shorter wavelength (blue shift) occurs under compression. The exerting tensile strain, on the other hand, gives rise to a red shift in optical spectra correspondingly. The results have been presented that InX monolayers can be good candidates for optoelectronic applications as well.

Band Alignment-Driven Oxidative Injury to the Skin by Anatase/Rutile Mixed-Phase Titanium Dioxide Nanoparticles under Sunlight Exposure.

PubMed

Sun, Xiujuan; Chang, Yun; Cheng, Yan; Feng, Yanlin; Zhang, Haiyuan

2018-04-12

Anatase/rutile mixed-phase titanium dioxide (TiO2) nanoparticles (NPs) have been found in cosmetics and cotton textiles. Once exposed to sunlight, mixed-phase TiO2 NPs are even more toxic to cells than pure phase NPs, however, the underlying mechanism remains unclear. Considering the unique anatase/rutile heterojunction structure existing in mixed-phase NPs, the potent toxicity of mixed-phase TiO2 NPs probably originates from the high reactive oxygen species (ROS) production because the anatase/rutile heterojunction is constituted by the staggered energy bands that facilitate the electron-hole separation at the interface due to the band alignment. In the present study, a library of mixed-phase TiO2 NPs with different anatase/rutile ratios was established to investigate the potential property-activity relationship and further clarify the underlying molecular mechanism. Under sunlight exposure, these mixed-phase TiO2 NPs could produce significant abiotic ROS and induce hierarchical oxidative stress to HaCaT skin cells and mice skin. The ROS magnitude and toxicity potential of these NPs were found to be proportional to their energy band bending (BB) levels. This means that the toxicity of mixed-phase TiO2 NPs can be correlated to their heterojunction density, and the toxicity potential of mixed-phase TiO2 NPs can be weighed by their BB levels.

Silicon quantum dots embedded in a SiO2 matrix: From structural study to carrier transport properties

NASA Astrophysics Data System (ADS)

Garcia-Castello, Nuria; Illera, Sergio; Guerra, Roberto; Prades, Joan Daniel; Ossicini, Stefano; Cirera, Albert

2013-08-01

We study the details of electronic transport related to the atomistic structure of silicon quantum dots embedded in a silicon dioxide matrix using ab initio calculations of the density of states. Several structural and composition features of quantum dots (QDs), such as diameter and amorphization level, are studied and correlated with transport under transfer Hamiltonian formalism. The current is strongly dependent on the QD density of states and on the conduction gap, both dependent on the dot diameter. In particular, as size increases, the available states inside the QD increase, while the QD band gap decreases due to relaxation of quantum confinement. Both effects contribute to increasing the current with the dot size. Besides, valence band offset between the band edges of the QD and the silica, and conduction band offset in a minor grade, increases with the QD diameter up to the theoretical value corresponding to planar heterostructures, thus decreasing the tunneling transmission probability and hence the total current. We discuss the influence of these parameters on electron and hole transport, evidencing a correlation between the electron (hole) barrier value and the electron (hole) current, and obtaining a general enhancement of the electron (hole) transport for larger (smaller) QD. Finally, we show that crystalline and amorphous structures exhibit enhanced probability of hole and electron current, respectively.

First-Principles Study of the Jahn-Teller Distortion in the Ti1-XVXH2 and Zr1-XNbxH2 Alloys

NASA Astrophysics Data System (ADS)

Quijano, Ramiro; de Coss, Romeo; Singh, David

2008-03-01

The transition metal dihydrides TiH2 and ZrH2 present the fluorite structure (CaF2) at high temperature but undergoes a tetragonal distortion with c/a<1 at low temperature. Electronic band structure calculations have shown that TiH2 and ZrH2 in the cubic phase display a very flat band at the Fermi level. Thus the low temperature tetragonal distortion has been associated to a Jahn-Teller effect. In order to understand the role of band filling in controlling the structural instability of the transition metal dihydrides, we have performed a first-principles total energy study of the Ti1-XVxH2 and Zr1-xNbxH2 alloys. The calculations were performed using FP-LAPW method within the (DFT) and we use the GGA for exchange correlation functional energy. The critical concentration for which the Jahn-Teller effect is suppressed, was determined from the evolution of the tetragonal-cubic energy barrier. We discuss the electronic mechanism of the structural-instability, in terms of the band filling. From the obtained results we conclude that the tetragonal distortion in TiH2 and ZrH2 is not produced only by a Jahn-Teller Effect. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grant No. 43830-F.

Self-organized pseudo-graphene on grain boundaries in topological band insulators

NASA Astrophysics Data System (ADS)

Slager, Robert-Jan; Juričić, Vladimir; Lahtinen, Ville; Zaanen, Jan

2016-06-01

Semimetals are characterized by nodal band structures that give rise to exotic electronic properties. The stability of Dirac semimetals, such as graphene in two spatial dimensions, requires the presence of lattice symmetries, while akin to the surface states of topological band insulators, Weyl semimetals in three spatial dimensions are protected by band topology. Here we show that in the bulk of topological band insulators, self-organized topologically protected semimetals can emerge along a grain boundary, a ubiquitous extended lattice defect in any crystalline material. In addition to experimentally accessible electronic transport measurements, these states exhibit a valley anomaly in two dimensions influencing edge spin transport, whereas in three dimensions they appear as graphenelike states that may exhibit an odd-integer quantum Hall effect. The general mechanism underlying these semimetals—the hybridization of spinon modes bound to the grain boundary—suggests that topological semimetals can emerge in any topological material where lattice dislocations bind localized topological modes.

Structural investigation of the C-O complex in GaAs

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

Alt, H. Ch.; Kersch, A.; Wagner, H. E.

A carbon-oxygen complex occurring in gallium arsenide crystals after annealing at around 700 °C is studied. Fourier transform infrared absorption measurements on the associated vibrational band at 2060 cm-1 under uniaxial stress reveal that the center has tetragonal symmetry. From the intensity of the {sup 18}O-related satellite band it is concluded that four oxygen atoms are involved. Ab initio local density calculations show that a tetragonal CO{sub 4} molecule forms a stable entity in the gallium arsenide lattice.

Band structure engineering strategies of metal oxide semiconductor nanowires and related nanostructures: A review

NASA Astrophysics Data System (ADS)

Piyadasa, Adimali; Wang, Sibo; Gao, Pu-Xian

2017-07-01

The electronic band structure of a solid state semiconductor determines many of its physical and chemical characteristics such as electrical, optical, physicochemical, and catalytic activity. Alteration or modification of the band structure could lead to significant changes in these physical and chemical characteristics, therefore we introduce new mechanisms of creating novel solid state materials with interesting properties. Over the past three decades, research on band structure engineering has allowed development of various methods to modify the band structure of engineered materials. Compared to bulk counterparts, nanostructures generally exhibit higher band structure modulation capabilities due to the quantum confinement effect, prominent surface effect, and higher strain limit. In this review we will discuss various band structure engineering strategies in semiconductor nanowires and other related nanostructures, mostly focusing on metal oxide systems. Several important strategies of band structure modulation are discussed in detail, such as doping, alloying, straining, interface and core-shell nanostructuring.

Developing Structure-Property Relationships in Branched Wormlike Micelles via Advanced Rheological and Neutron Scattering Techniques

NASA Astrophysics Data System (ADS)

Calabrese, Michelle A.

Surfactant wormlike micelles (WLMs) are of particular scientific interest due to their ability to branch, break, and reform under shear, which can lead to shear banding flow instabilities. The tunable self-assembly of WLMs makes them ubiquitous in applications ranging from consumer products to energy recovery fluids. Altering the topology of WLMs by inducing branching provides a microstructural pathway to design and optimize the flow properties for such targeted applications. The goal of this thesis is to understand the role of micellar branching on the resulting equilibrium and non-equilibrium properties, while advancing instrumentation and analysis methods in rheology and neutron scattering. The degree of branching in the mixed cationic/anionic surfactant solutions is controlled by the addition of sodium tosylate. The equilibrium properties are characterized via small angle neutron scattering (SANS), linear viscoelastic rheology, neutron spin echo, and dynamic light scattering. Combining rheology with spatiotemporally-resolved SANS enables unambiguous identification of non-equilibrium rheological and scattering signatures of branching and shear banding. The nonlinear WLM response is characterized via flow-SANS under steady shear, shear startup, and large amplitude oscillatory shear. New methods of time-resolved data analysis are developed, which improve experimental resolution by several-fold. Shear-induced orientation is a complex function of branching level, radial position, and deformation type. The structural mechanisms behind shear band formation are elucidated for steady and dynamic flows, which depend on branching level. Shear banding disappears at high branching levels for all deformation types. These responses are used to validate constitutive modeling predictions of dynamic shear banding for the first time. Finally, quantitative metrics to predict shear banding from rheology or flow-induced orientation are developed. Together, advanced rheological and neutron techniques provide a platform for creating structure-property relationships that predict flow and structural phenomena in WLMs and other soft materials. These methods have enabled characteristic differences in linear versus branched WLMs to be determined. This research is part of a broader effort to characterize branching in polymers and self-assembled systems, and may aid in the formulation of WLMs for specific applications. Finally, this work provides a basis for testing and developing microstructure-based constitutive equations that incorporate micellar breakage and branching.

Thermal annealing effects on multi-walled carbon nanotube yarns probed by Raman spectroscopy.

PubMed

Pierlot, Anthony P; Woodhead, Andrea L; Church, Jeffrey S

2014-01-03

The realized mechanical properties of CNT macrostructures such as webs and yarns remain significantly lower than those of the individual CNTs. Structural changes induced by thermal annealing under inert atmosphere were assessed using Raman spectroscopy. Annealing above 1000 °C resulted in a marked decrease in the D/G ratio which can be attributed to an increase in the crystallite size or the distance between defects. The band component parameters obtained by spectral deconvolution reveal that the D band peak maximum shifts to slightly higher energy with increased annealing temperature. In contrast, the energy of the G band did not change. The full widths at half height (FWHH) of the D and G bands are seen to decrease with increasing annealing temperature. The tensile properties of the yarns have been investigated and it was found that the yarn tenacity did not improve with these structural changes. The effect of impurities in the annealing system such as oxygen, adsorbed water or organic surface contamination was also investigated. Crown Copyright © 2013. Published by Elsevier B.V. All rights reserved.

Spatially Resolved Imaging on Photocarrier Generations and Band Alignments at Perovskite/PbI2 Heterointerfaces of Perovskite Solar Cells by Light-Modulated Scanning Tunneling Microscopy.

PubMed

Shih, Min-Chuan; Li, Shao-Sian; Hsieh, Cheng-Hua; Wang, Ying-Chiao; Yang, Hung-Duen; Chiu, Ya-Ping; Chang, Chia-Seng; Chen, Chun-Wei

2017-02-08

The presence of the PbI 2 passivation layers at perovskite crystal grains has been found to considerably affect the charge carrier transport behaviors and device performance of perovskite solar cells. This work demonstrates the application of a novel light-modulated scanning tunneling microscopy (LM-STM) technique to reveal the interfacial electronic structures at the heterointerfaces between CH 3 NH 3 PbI 3 perovskite crystals and PbI 2 passivation layers of individual perovskite grains under light illumination. Most importantly, this technique enabled the first observation of spatially resolved mapping images of photoinduced interfacial band bending of valence bands and conduction bands and the photogenerated electron and hole carriers at the heterointerfaces of perovskite crystal grains. By systematically exploring the interfacial electronic structures of individual perovskite grains, enhanced charge separation and reduced back recombination were observed when an optimal design of interfacial PbI 2 passivation layers consisting of a thickness less than 20 nm at perovskite crystal grains was applied.

Cometary Dust in the Debris of HD 31648 and HD163296: Two "Baby" Beta pictoris Stars

NASA Technical Reports Server (NTRS)

Sitko, Michael L.; Grady, Carol A.; Lynch, David K.; Russell, Ray W.; Hanner, Martha S.

1999-01-01

The debris disks surrounding the pre-main-sequence stars HD 31648 and HD 163296 were observed spectroscopically between 3 and 14 microns. Both stars possess a silicate emission feature at 10 Am that resembles that of the star P Pictoris and those observed in solar system comets. The structure of the band is consistent with a mixture of olivine and pyroxene material, plus an underlying continuum of unspecified origin. The similarity in both size and structure of the silicate band suggests that the material in these systems had a processing history similar to that in our own solar system prior to the time that the grains were incorporated into comets.

Cometary Dust in the Debris Disks of HD 31648 and HD 163296: Two "Baby" (BETA) Pictoris Stars

NASA Technical Reports Server (NTRS)

Sitko, Michael L.; Grady, Carol A.; Lynch, David K.; Russell, Ray W.; Hanner, Martha S.; Hanner, Martha S.

1999-01-01

The debris disks surrounding the pre-main-sequence stars HD 31648 and HD 163296 were observed spectroscopically between 3 and 14 microns. Both stars possess a silicate emission feature at 10 microns that resembles that of the star beta Pictoris and those observed in solar system comets. The structure of the band is consistent with a mixture of olivine and pyroxene material, plus an underlying continuum of unspecified origin. The similarity in both size and structure of the silicate band suggests that the material in these systems had a processing history similar to that in our own solar system prior to the time that the grains were incorporated into comets.

Long-range spin-singlet proximity effect for a Josephson system with a single-crystal ferromagnet due to its band-structure features

NASA Astrophysics Data System (ADS)

Avdeev, M. V.; Proshin, Yu. N.

2018-03-01

A possible explanation for the long-range proximity effect observed in single-crystalline cobalt nanowires sandwiched between two tungsten superconducting electrodes [Nat. Phys. 6, 389 (2010), 10.1038/nphys1621] is proposed. The theoretical model uses properties of a ferromagnet band structure. Specifically, to connect the exchange field with the momentum of quasiparticles the distinction between the effective masses in majority and minority spin subbands and the Fermi-surface anisotropy are considered. The derived Eilenberger-like equations allowed us to obtain a renormalized exchange interaction that is completely compensated for some crystallographic directions under certain conditions. The proposed theoretical model is compared with previous approaches.

The Electronic Structure of the Cs/ n-GaN(0001) Nano-Interface

NASA Astrophysics Data System (ADS)

Benemanskaya, G. V.; Lapushkin, M. N.; Marchenko, D. E.; Timoshnev, S. N.

2018-03-01

Electronic structures of the n-GaN(0001) surface and Cs/ n-GaN(0001) interface with submonolayer Cs coverages were studied for the first time in situ by the photoelectron spectroscopy (PES) method. The spectra of photoemission from the valence band, surface electron states, and core levels (Ga 3 d, Cs 4 d, Cs 5 p) under synchrotron excitation were measured in a range of photon energies within 50-150 eV. Evolution of the spectrum of surface states near the valence-band maximum was revealed by PES during the adsorption of Cs atoms. A metallic character of the Cs/ n-GaN(0001) nano-interface is demonstrated.

Double line groups: structure, irreducible representations and spin splitting of the bands

NASA Astrophysics Data System (ADS)

Lazić, N.; Milivojević, M.; Vuković, T.; Damnjanović, M.

2018-06-01

Double line groups are derived, structurally examined and classified within 13 infinite families. Their irreducible representations, found and tabulated, single out the complete set of conserved quantum numbers in fermionic quasi-one-dimensional systems possessing either translational periodicity or incommensurate helical symmetry. Spin–orbit interaction is analyzed: the induced orbital band splitting and the consequent removal of the spin degeneracy are completely explained. Being incompatible with vertical mirror symmetry, as well as with simultaneous invariance under time-reversal and horizontal (roto)reflections, spin splitting and spin polarized currents may occur only in the systems with the first and the fifth family double line group symmetry. The effects are illustrated on carbon nanotubes.

Structural and vibrational properties of solid nitromethane under high pressure by density functional theory.

PubMed

Liu, Hong; Zhao, Jijun; Wei, Dongqing; Gong, Zizheng

2006-03-28

The structural, vibrational, and electronic properties of solid nitromethane under hydrostatic pressure of up to 20 GPa have been studied using density functional theory. The changes of cell volume, the lattice constants, and the molecular geometry of solid nitromethane under hydrostatic loading are examined, and the bulk modulus B0 and its pressure derivative B0' are fitted from the volume-pressure relation. Our theoretical results are compared with available experiments. The change of electron band gap of nitromethane under high pressure is also discussed. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the nitromethane crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.

Space and time aliasing structure is monthly mean polar-orbiting satellite data

NASA Technical Reports Server (NTRS)

Zeng, Lixin; Levy, Gad

1995-01-01

Monthly mean wind fields from the European Remote Sensing Satellite (ERS1) scatterometer are presented. A banded structure which resembles the satellite subtrack is clearly and consistently apparent in the isotachs as well as the u and v components of the routinely produced fields. The structure also appears in the means of data from other polar-orbiting satellites and instruments. An experiment is designed to trace the cause of the banded structure. The European Centre for Medium-Range Weather Forecast (ECMWF) gridded surface wind analyses are used as a control set. These analyses are also sampled with the ERS1 temporal-spatial samplig pattern to form a simulated scatterometer wind set. Both sets are used to create monthly averages. The banded structures appear in the monthly mean simulated data but do not appear in the control set. It is concluded that the source of the banded structure lies in the spatial and temporal sampling of the polar-orbiting satellite which results in undersampling. The problem involves multiple timescales and space scales, oversampling and under-sampling in space, aliasing in the time and space domains, and preferentially sampled variability. It is shown that commonly used spatial smoothers (or filters), while producing visually pleasing results, also significantly bias the true mean. A three-dimensional spatial-temporal interpolator is designed and used to determine the mean field. It is found to produce satisfactory monthly means from both simulated and real ERS1 data. The implications to climate studies involving polar-orbiting satellite data are discussed.

Theoretical investigation of the hyper-Raman scattering in hexagonal semiconductors under two-photon excitation near resonance with the An=2 exciton level

NASA Astrophysics Data System (ADS)

Semenova, L. E.

2018-04-01

The hyper-Raman scattering of light by LO-phonons under two-photon excitation near resonance with the An=2 exciton level in the wurtzite semiconductors A2B6 was theoretically investigated, taking into account the influence of the complex structure of the top valence band.

Thermal conductivity of graphene nanoribbons under shear deformation: A molecular dynamics simulation

PubMed Central

Zhang, Chao; Hao, Xiao-Li; Wang, Cui-Xia; Wei, Ning; Rabczuk, Timon

2017-01-01

Tensile strain and compress strain can greatly affect the thermal conductivity of graphene nanoribbons (GNRs). However, the effect of GNRs under shear strain, which is also one of the main strain effect, has not been studied systematically yet. In this work, we employ reverse nonequilibrium molecular dynamics (RNEMD) to the systematical study of the thermal conductivity of GNRs (with model size of 4 nm × 15 nm) under the shear strain. Our studies show that the thermal conductivity of GNRs is not sensitive to the shear strain, and the thermal conductivity decreases only 12–16% before the pristine structure is broken. Furthermore, the phonon frequency and the change of the micro-structure of GNRs, such as band angel and bond length, are analyzed to explore the tendency of thermal conductivity. The results show that the main influence of shear strain is on the in-plane phonon density of states (PDOS), whose G band (higher frequency peaks) moved to the low frequency, thus the thermal conductivity is decreased. The unique thermal properties of GNRs under shear strains suggest their great potentials for graphene nanodevices and great potentials in the thermal managements and thermoelectric applications. PMID:28120921

First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom

NASA Astrophysics Data System (ADS)

Abdullahi, Yusuf Zuntu; Yoon, Tiem Leong; Halim, Mohd Mahadi; Hashim, Md. Roslan; Lim, Thong Leng

2018-01-01

Density-functional theory (DFT) calculations with spin-polarized generalized gradient approximation and Hubbard U correction are carried out to investigate the mechanical, structural, electronic and magnetic properties of graphitic heptazine with embedded Fe atom under bi-axial tensile strain and applied perpendicular electric field. It was found that the binding energy of heptazine with embedded Fe atom system decreases as larger tensile strain is applied, while it increases as larger electric field strength is applied. Our calculations also predict a band gap at a peak value of 5% tensile strain but at expense of the structural stability of the system. The band gap open up at 5% tensile strain is due to distortion in the structure caused by the repulsive effect in the cavity between the lone pairs of the edge nitrogen atoms and dxy /dx2 -y2 orbital of Fe atom, forcing the unoccupied pz- orbital is forced to shift toward higher energy. The electronic and magnetic properties of the heptazine with embedded Fe system under perpendicular electric field up to a peak value of 8 V/nm is also well preserved despite an obvious buckled structure. Such properties are desirable for diluted magnetic semiconductors, spintronics, and sensing devices.

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.

Studies on the structural stability of Co2P2O7 under pressure

NASA Astrophysics Data System (ADS)

Wang, W. P.; Pang, H.; Jin, M. L.; Shen, X.; Yao, Y.; Wang, Y. G.; Li, Y. C.; Li, X. D.; Jin, C. Q.; Yu, R. C.

2018-05-01

The crystal structural evolution of Co2P2O7 was studied by using in situ high pressure angle dispersive x-ray diffraction with synchrotron radiation. The results demonstrate that the α phase of Co2P2O7 goes through a partially irreversible structural transformation to β phase under pressure. The pressure is conductive to reduce the longest Cosbnd O bond length of the α phase, and then more uniform Cosbnd O bonds and regular hexagonal arrangement of CoO6 octahedra of the β phase are favored. According to the Birch-Murnaghan equation, the fitted bulk modulus B0 is 158.1(±5.6) GPa for α phase and 276.5(±6.5) GPa for β phase. Furthermore, the first-principles calculations show that these two phases of Co2P2O7 have almost equal total energies, and also have similar band structures and spin-polarized density of states at their ground states. This may be the reason why these two phases of Co2P2O7 can coexist in the pressure released state. It is found that the band gap energies decrease with increasing pressure for both phases.

Pressure-induced magneto-structural transition in iron via a modified solid-state nudged elastic band method

NASA Astrophysics Data System (ADS)

Zarkevich, Nikolai A.; Johnson, Duane D.

2015-03-01

Materials under pressure may exhibit critical electronic and structural transitions that affect equation of states, as known for superconductors and the magneto-structural transformations of iron with both geophysical and planetary implications. While experiments often use constant-pressure (diamond-anvil cell, DAC) measurements, many theoretical results address a constant-volume transitions, which avoid issues with magnetic collapse but cannot be directly compared to experiment. We establish a modified solid-state nudge elastic band (MSS-NEB) method to handle magnetic systems that may exhibit moment (and volume) collapse during transformation. We apply it to the pressure-induced transformation in iron between the low-pressure body-centered cubic (bcc) and the high-pressure hexagonal close-packed (hcp) phases, find the bcc-hcp equilibrium coexistence pressure and a transitional pathway, and compare to shock and DAC experiments. We use methods developed with support by the U.S. Department of Energy (DE-FG02-03ER46026 and DE-AC02-07CH11358). Ames Laboratory is operated for the DOE by Iowa State University under contract DE-AC02-07CH11358.

The Pressure Dependence of Structural, Electronic, Mechanical, Vibrational, and Thermodynamic Properties of Palladium-Based Heusler Alloys

NASA Astrophysics Data System (ADS)

Çoban, Cansu

2017-08-01

The pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd2TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young's modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd2TiX (X=Ga, In).

A study on micro-structural and optical parameters of InxSe1-x thin film

NASA Astrophysics Data System (ADS)

Patel, P. B.; Desai, H. N.; Dhimmar, J. M.; Modi, B. P.

2018-04-01

Thin film of Indium Selenide (InSe) has been deposited by thermal evaporation technique onto pre cleaned glass substrate under high vacuum condition. The micro-structural and optical properties of InxSe1-x (x = 0.6, 1-x = 0.4) thin film have been characterized by X-ray diffractrometer (XRD) and UV-Visible spectrophotometer. The XRD spectra showed that InSe thin film has single phase hexagonal structure with preferred orientation along (1 1 0) direction. The micro-structural parameters (crystallite size, lattice strain, dislocation density, domain population) for InSe thin film have been calculated using XRD spectra. The optical parameters (absorption, transmittance, reflectance, energy band gap, Urbach energy) of InSe thin film have been evaluated from absorption spectra. The direct energy band gap and Urbach energy of InSe thin film is found to be 1.90 eV and 235 meV respectively.

Photocatalytic property and structural stability of CuAl-based layered double hydroxides

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

Lv, Ming; Liu, Haiqiang, E-mail: Liuhaiqiang1980@126.com

2015-07-15

Three types of CuMAl layered double hydroxides (LDHs, M=Mg, Zn, Ni) were successfully synthesized by coprecipitation. Powder X-ray diffraction (XRD), inductively coupled plasma atomic emission spectrometry (ICP-AES) and UV–Vis diffuse reflectance spectrum (UV–vis) were used to confirm the formation of as-synthesized solids with good crystal structure. The photocatalytic activity of those LDH materials for CO{sub 2} reduction under visible light was investigated. The experimental results show that CuNiAl-LDHs with narrowest band gap and largest surface areas behave highest efficiency for methanol generation under visible light compared with CuMgAl-LDHs and CuZnAl-LDHs. The CuNiAL-LDH showed high yield for methanol production i.e. 0.210more » mmol/g h, which was high efficient. In addition, the influence of the different M{sup 2+} on the structures and stability of the CuMAl-LDHs was also investigated by analyzing the geometric parameters, electronic arrangement, charge populations, hydrogen-bonding, and binding energies by density functional theory (DFT) analysis. The theoretical calculation results show that the chemical stability of LDH materials followed the order of CuMgAl-LDHs>CuZnAl-LDHs>CuNiAl-LDHs, which is just opposite with the photocatalytic activity and band gaps of three materials. - Graphical abstract: The host–guest calculation models and XRD patterns of CuMAl-LDHs: CuMgAl-LDHs (a), CuZnAl-LDHs (b) and CuNiAl-LDHs (c). - Highlights: • Three types of CuMAl layered double hydroxides (LDHs, M=Mg, Zn, Ni) has been synthesized. • CuMgNi shows narrower band gap and more excellent textural properties than other LDHs. • The band gap: CuMgAl« less

Optical frequency comb based multi-band microwave frequency conversion for satellite applications.

PubMed

Yang, Xinwu; Xu, Kun; Yin, Jie; Dai, Yitang; Yin, Feifei; Li, Jianqiang; Lu, Hua; Liu, Tao; Ji, Yuefeng

2014-01-13

Based on optical frequency combs (OFC), we propose an efficient and flexible multi-band frequency conversion scheme for satellite repeater applications. The underlying principle is to mix dual coherent OFCs with one of which carrying the input signal. By optically channelizing the mixed OFCs, the converted signal in different bands can be obtained in different channels. Alternatively, the scheme can be configured to generate multi-band local oscillators (LO) for widely distribution. Moreover, the scheme realizes simultaneous inter- and intra-band frequency conversion just in a single structure and needs only three frequency-fixed microwave sources. We carry out a proof of concept experiment in which multiple LOs with 2 GHz, 10 GHz, 18 GHz, and 26 GHz are generated. A C-band signal of 6.1 GHz input to the proposed scheme is successfully converted to 4.1 GHz (C band), 3.9 GHz (C band) and 11.9 GHz (X band), etc. Compared with the back-to-back (B2B) case measured at 0 dBm input power, the proposed scheme shows a 9.3% error vector magnitude (EVM) degradation at each output channel. Furthermore, all channels satisfy the EVM limit in a very wide input power range.

Nucleation of shear bands in amorphous alloys

PubMed Central

Perepezko, John H.; Imhoff, Seth D.; Chen, Ming-Wei; Wang, Jun-Qiang; Gonzalez, Sergio

2014-01-01

The initiation and propagation of shear bands is an important mode of localized inhomogeneous deformation that occurs in a wide range of materials. In metallic glasses, shear band development is considered to center on a structural heterogeneity, a shear transformation zone that evolves into a rapidly propagating shear band under a shear stress above a threshold. Deformation by shear bands is a nucleation-controlled process, but the initiation process is unclear. Here we use nanoindentation to probe shear band nucleation during loading by measuring the first pop-in event in the load–depth curve which is demonstrated to be associated with shear band formation. We analyze a large number of independent measurements on four different bulk metallic glasses (BMGs) alloys and reveal the operation of a bimodal distribution of the first pop-in loads that are associated with different shear band nucleation sites that operate at different stress levels below the glass transition temperature, Tg. The nucleation kinetics, the nucleation barriers, and the density for each site type have been determined. The discovery of multiple shear band nucleation sites challenges the current view of nucleation at a single type of site and offers opportunities for controlling the ductility of BMG alloys. PMID:24594599

Theory of Band Warping and its Effects on Thermoelectronic Transport Properties

NASA Astrophysics Data System (ADS)

Mecholsky, Nicholas; Resca, Lorenzo; Pegg, Ian; Fornari, Marco

2015-03-01

Transport properties of materials depend upon features of band structures near extrema in the BZ. Such features are generally described in terms of quadratic expansions and effective masses. Such expansions, however, are permissible only under strict conditions that are sometimes violated by materials. Suggestive terms such as ``band warping'' have been used to refer to such situations and ad hoc methods have been developed to treat them. We develop a generally applicable theory, based on radial expansions, and a corresponding definition of angular effective mass which also accounts for effects of band non-parabolicity and anisotropy. Further, we develop precise procedures to evaluate band warping quantitatively and as an example we analyze the warping features of valence bands in silicon using first-principles calculations and we compare those with semi-empirical models. We use our theory to generalize derivations of transport coefficients for cases of either single or multiple electronic bands, with either quadratically expansible or warped energy surfaces. We introduce the transport-equivalent ellipsoid and illustrate the drastic effects that band warping can induce on thermoelectric properties using multi-band models. Vitreous State Laboratory and Samsung's GRO program.

wannier90: A tool for obtaining maximally-localised Wannier functions

NASA Astrophysics Data System (ADS)

Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su; Souza, Ivo; Vanderbilt, David; Marzari, Nicola

2008-05-01

We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in real space. This is done in the space of unitary matrices that describe rotations of the Bloch bands at each k-point. As a result, wannier90 is independent of the basis set used in the underlying calculation to obtain the Bloch states. Therefore, it may be interfaced straightforwardly to any electronic structure code. The locality of MLWF can be exploited to compute band-structure, density of states and Fermi surfaces at modest computational cost. Furthermore, wannier90 is able to output MLWF for visualisation and other post-processing purposes. Wannier functions are already used in a wide variety of applications. These include analysis of chemical bonding in real space; calculation of dielectric properties via the modern theory of polarisation; and as an accurate and minimal basis set in the construction of model Hamiltonians for large-scale systems, in linear-scaling quantum Monte Carlo calculations, and for efficient computation of material properties, such as the anomalous Hall coefficient. wannier90 is freely available under the GNU General Public License from http://www.wannier.org/. Program summaryProgram title: wannier90 Catalogue identifier: AEAK_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAK_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 556 495 No. of bytes in distributed program, including test data, etc.: 5 709 419 Distribution format: tar.gz Programming language: Fortran 90, perl Computer: any architecture with a Fortran 90 compiler Operating system: Linux, Windows, Solaris, AIX, Tru64 Unix, OSX RAM: 10 MB Word size: 32 or 64 Classification: 7.3 External routines:BLAS ( http://www/netlib.org/blas). LAPACK ( http://www.netlib.org/lapack). Both available under open-source licenses. Nature of problem: Obtaining maximally-localised Wannier functions from a set of Bloch energy bands that may or may not be entangled. Solution method: In the case of entangled bands, the optimally-connected subspace of interest is determined by minimising a functional which measures the subspace dispersion across the Brillouin zone. The maximally-localised Wannier functions within this subspace are obtained by subsequent minimisation of a functional that represents the total spread of the Wannier functions in real space. For the case of isolated energy bands only the second step of the procedure is required. Unusual features: Simple and user-friendly input system. Wannier functions and interpolated band structure output in a variety of file formats for visualisation. Running time: Test cases take 1 minute. References:N. Marzari, D. Vanderbilt, Maximally localized generalized Wannier functions for composite energy bands, Phys. Rev. B 56 (1997) 12847. I. Souza, N. Marzari, D. Vanderbilt, Maximally localized Wannier functions for entangled energy bands, Phys. Rev. B 65 (2001) 035109.

Synthesis, Structural, Thermal, and Electronic Properties of Palmierite-Related Double Molybdate α-Cs2Pb(MoO4)2.

PubMed

Solodovnikov, Sergey F; Atuchin, Victor V; Solodovnikova, Zoya A; Khyzhun, Oleg Y; Danylenko, Mykola I; Pishchur, Denis P; Plyusnin, Pavel E; Pugachev, Alexey M; Gavrilova, Tatiana A; Yelisseyev, Alexander P; Reshak, Ali H; Alahmed, Zeyad A; Habubi, Nadir F

2017-03-20

Cs 2 Pb(MoO 4 ) 2 crystals were prepared by crystallization from their own melt, and the crystal structure has been studied in detail. At 296 K, the molybdate crystallizes in the low-temperature α-form and has a monoclinic palmierite-related superstructure (space group C2/m, a = 2.13755(13) nm, b = 1.23123(8) nm, c = 1.68024(10) nm, β = 115.037(2)°, Z = 16) possessing the largest unit cell volume, 4.0066(4) nm 3 , among lead-containing palmierites. The compound undergoes a distortive phase transition at 635 K and incongruently melts at 943 K. The electronic structure of α-Cs 2 Pb(MoO 4 ) 2 was explored by using X-ray emission spectroscopy (XES) and X-ray photoelectron spectroscopy methods. For α-Cs 2 Pb(MoO 4 ) 2 , the photoelectron core-level and valence-band spectra and the XES band representing the energy distribution of Mo 4d and O 2p states were recorded. Our results allow one to conclude that the Mo 4d and O 2p states contribute mainly to the central part and at the top of the valence band, respectively, with also significant contributions throughout the whole valence-band region of the molybdate under consideration.

Hong Kong secondary school students' attitudes towards science: a study of structural models and gender differences

NASA Astrophysics Data System (ADS)

Wan, Zhi Hong; Lee, John Chi Kin

2017-03-01

This study explored two under-researched areas on students' attitudes towards science, that is, the structural models representing these attitudes and the role played by school bands in moderating the gender differences in such attitudes. The participants were 360 ninth graders in Hong Kong from 3 school bands. The structural equation modelling method was adopted to compare four hypothetical models for students' attitudes towards science. Results reflect that (i) the data supported the three-factor structure of the behavioural domain of students' attitudes towards science; (ii) the four lower level dimensions of the attitudes towards science (i.e. value of science to society, self-concept in science, anxiety towards science and enjoyment of science) could be further integrated into broader categories; (iii) male students demonstrated significantly more positive attitudes towards science in five dimensions (i.e. self-concept in science, enjoyment in science, learning science in and outside the classroom and future participation) and (iv) school bands played a prominent moderating role in gender differences in students' attitudes towards science. Implications for studying and developing students' attitudes towards science are discussed in the paper.

Structural, optical and electronic properties of K2Ba(NO3)4 crystal

NASA Astrophysics Data System (ADS)

Isaenko, L. I.; Korzhneva, K. E.; Goryainov, S. V.; Goloshumova, A. A.; Sheludyakova, L. A.; Bekenev, V. L.; Khyzhun, O. Y.

2018-02-01

Nitrate crystals reveal nonlinear optical properties and could be considered as converters of laser radiation in the short-wave region. The conditions for obtaining and basic properties of K2Ba(NO3)4 double nitrate crystals were investigated. Crystal growth was implemented by slow cooling in the temperature range of 72-49 °C and low rate evaporation. The structural analysis of K2Ba(NO3)4 formation on the basis of two mixed simple nitrate structures is discussed. The main groups of oscillations in K2Ba(NO3)4 crystal were revealed using Raman and IR spectroscopy, and the table of vibrations for this compound was compiled. The electronic structure of K2Ba(NO3)4 was elucidated in the present work from both experimental and theoretical viewpoints. In particular, X-ray photoelectron spectroscopy (XPS) was employed in the present work to measure binding energies of the atoms constituting the titled compound and its XPS valence-band spectrum for both pristine and Ar+ ion-bombarded surfaces. Further, total and partial densities of states of constituent atoms of K2Ba(NO3)4 have been calculated. The calculations reveal that the O 2p states dominate in the total valence-band region of K2Ba(NO3)4 except of its bottom, where K 3p and Ba 5p states are the principal contributors, while the bottom of the conduction band is composed mainly of the unoccupied O 2p states, with somewhat smaller contributions of the N 2p∗ states as well. With respect to the occupation of the valence band by the O 2p states, the present band-structure calculations are confirmed by comparison on a common energy scale of the XPS valence-band spectrum and the X-ray emission O Kα band for the K2Ba(NO3)4 crystal under study. Furthermore, the present calculations indicate that the K2Ba(NO3)4 compound is a direct-gap material.

Momentum-Space Imaging of the Dirac Band Structure in Molecular Graphene via Quasiparticle Interference

NASA Astrophysics Data System (ADS)

Stephenson, Anna; Gomes, Kenjiro K.; Ko, Wonhee; Mar, Warren; Manoharan, Hari C.

2014-03-01

Molecular graphene is a nanoscale artificial lattice composed of carbon monoxide molecules arranged one by one, realizing a dream of exploring exotic quantum materials by design. This assembly is done by atomic manipulation with a scanning tunneling microscope (STM) on a Cu(111) surface. To directly probe the transformation of normal surface state electrons into massless Dirac fermions, we map the momentum space dispersion through the Fourier analysis of quasiparticle scattering maps acquired at different energies with the STM. The Fourier analysis not only bridges the real-space and momentum-space data but also reveals the chiral nature of those quasiparticles, through a set of selection rules of allowed scattering involving the pseudospin and valley degrees of freedom. The graphene-like band structure can be reshaped with simple alterations to the lattice, such as the addition of a strain. We analyze the effect on the momentum space band structure of multiple types of strain on our system. Supported by DOE, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under contract DE-AC02-76SF00515.

X-ray photoemission spectroscopy investigation of CaTiO{sub 3}:Eu for luminescence property: effect of Eu{sup 3+} ion

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

Wang, Kaichen; Zhao, Baijun; Gao, Lu, E-mail: gaolu@jlu.edu.cn

2016-06-15

Graphical abstract: The influence on the photoluminescent performance due to the electronic structure change in Eu-doped CaTiO{sub 3} of the specific core-level and valence band spectrum via X-ray photoemission spectroscopy were characterized. - Highlights: • Single phase CaTiO{sub 3} and CaTiO{sub 3}: Eu crystals were prepared under mild hydrothermal method. • Crystal structure, doping level and the relations to their luminescent property were discussed. • Charge compensation mechanism was discussed via valance band spectrum by XPS. - Abstract: Charge compensation of on-site Eu 4f–5d transition that determines the luminescent performance was confirmed with valance band spectrum. Influence of photoelectrons frommore » CaTiO{sub 3}: Eu to the corresponding luminescent performance was discussed based on the crystal structure, doping level and the relations to their luminescent property. This paper is important to further optimize the luminescent performance for improving the efficiency and reducing the cost in light emitting diode industry.« less

The profile of the bending mode band in solid CO2

NASA Astrophysics Data System (ADS)

Baratta, G. A.; Palumbo, M. E.

2017-12-01

Context. Solid carbon dioxide (CO2) is one of the most abundant species detected in icy grain mantles in dense molecular clouds. Its identification is based on the comparison between astronomical and laboratory spectra. In the past 30 yr the profile of solid CO2 infrared absorption bands has been extensively studied experimentally, however, the debate on the structure (amorphous versus crystalline) of CO2 samples obtained in laboratory by the thin-film technique is still open. Aims: The aim of this work is to investigate if the presence of the double peak feature in the profile of the CO2 bending mode band is related to the crystalline or amorphous structure of the sample. Methods: We performed new laboratory experiments depositing CO2 under ultra high vacuum (UHV) conditions at 17 K. We investigated, using infrared transmission spectroscopy, the influence of various experimental parameters on the profile of the CO2 bands, namely deposition rate, sample thickness, annealing, and presence of H2O, CH3OH or CO co-deposited with CO2. Results: We found that, within experimental uncertainties, under UHV conditions the profile of the CO2 bands in pure solid samples does not depend on the deposition rate or the sample thickness in the ranges investigated. In all cases the bending mode band profile shows a double peak (at 660 and 655 cm-1). The spectra also show the Fermi resonance features that cannot be active in crystalline samples. On the other hand, when a small fraction of H2O or CH3OH is co-deposited with CO2 the double peak is not observed while it is observed when a CO2:CO mixture is considered. Furthermore, we measured the density of solid CO2 and the refractive index (at 543.5 nm) at 17 K and at 70 K: ρ(17 K)= 1.17 g cm-3, ρ(70K)= 1.49 g cm-3, n(17K)= 1.285, and n(70K)= 1.372. Conclusions: Our experimental results indicate that the presence of the double peak in the profile of the bending mode band is not an indication of a crystalline structure of the sample and they do not exclude the presence of amorphous solid CO2 in space.

Structural evolution of fault zones in sandstone by multiple deformation mechanisms: Moab fault, southeast Utah

USGS Publications Warehouse

Davatzes, N.C.; Eichhubl, P.; Aydin, A.

2005-01-01

Faults in sandstone are frequently composed of two classes of structures: (1) deformation bands and (2) joints and sheared joints. Whereas the former structures are associated with cataclastic deformation, the latter ones represent brittle fracturing, fragmentation, and brecciation. We investigated the distribution of these structures, their formation, and the underlying mechanical controls for their occurrence along the Moab normal fault in southeastern Utah through the use of structural mapping and numerical elastic boundary element modeling. We found that deformation bands occur everywhere along the fault, but with increased density in contractional relays. Joints and sheared joints only occur at intersections and extensional relays. In all locations , joints consistently overprint deformation bands. Localization of joints and sheared joints in extensional relays suggests that their distribution is controlled by local variations in stress state that are due to mechanical interaction between the fault segments. This interpretation is consistent with elastic boundary element models that predict a local reduction in mean stress and least compressive principal stress at intersections and extensional relays. The transition from deformation band to joint formation along these sections of the fault system likely resulted from the combined effects of changes in remote tectonic loading, burial depth, fluid pressure, and rock properties. In the case of the Moab fault, we conclude that the structural heterogeneity in the fault zone is systematically related to the geometric evolution of the fault, the local state of stress associated with fault slip , and the remote loading history. Because the type and distribution of structures affect fault permeability and strength, our results predict systematic variations in these parameters with fault evolution. ?? 2004 Geological Society of America.

Surface and bulk electronic structures of unintentionally and Mg-doped In0.7Ga0.3N epilayer by hard X-ray photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Imura, Masataka; Tsuda, Shunsuke; Takeda, Hiroyuki; Nagata, Takahiro; Banal, Ryan G.; Yoshikawa, Hideki; Yang, AnLi; Yamashita, Yoshiyuki; Kobayashi, Keisuke; Koide, Yasuo; Yamaguchi, Tomohiro; Kaneko, Masamitsu; Uematsu, Nao; Wang, Ke; Araki, Tsutomu; Nanishi, Yasushi

2018-03-01

The surface and bulk electronic structures of In0.7Ga0.3N epilayers are investigated by angle-resolved hard X-ray photoelectron spectroscopy (HX-PES) combined with soft X-PES. The unintentionally and Mg-doped In0.7Ga0.3N (u-In0.7Ga0.3N and In0.7Ga0.3N:Mg, respectively) epilayers are grown by radio-frequency plasma-assisted molecular beam epitaxy. Here three samples with different Mg concentrations ([Mg] = 0, 7 × 1019, and 4 × 1020 cm-3) are chosen for comparison. It is found that a large downward energy band bending exists in all samples due to the formation of a surface electron accumulation (SEA) layer. For u-In0.7Ga0.3N epilayer, band bending as large as 0.8 ± 0.05 eV occurs from bulk to surface. Judged from the valence band spectral edge and numerical analysis of energy band with a surface quantum well, the valence band maximum (VBM) with respect to Fermi energy (EF) level in the bulk is determined to be 1.22 ± 0.05 eV. In contrast, for In0.7Ga0.3N:Mg epilayers, the band bending increases and the VBM only in the bulk tends to shift toward the EF level owing to the Mg acceptor doping. Hence, the energy band is considered to exhibit a downward bending structure due to the coexistence of the n+ SEA layer and Mg-doped p layer formed in the bulk. When [Mg] changes from 7 × 1019 to 4 × 1020 cm-3, the peak split occurs in HX-PES spectra under the bulk sensitive condition. This result indicates that the energy band forms an anomalous downward bending structure with a singular point due to the generation of a thin depleted region at the n+ p interface. For In0.7Ga0.3N:Mg epilayers, the VBM in the bulk is assumed to be slightly lower than EF level within 0.1 eV.

Bias Selectable Dual Band AlGaN Ultra-violet Detectors

NASA Technical Reports Server (NTRS)

Yan, Feng; Miko, Laddawan; Franz, David; Guan, Bing; Stahle, Carl M.

2007-01-01

Bias selectable dual band AlGaN ultra-violet (UV) detectors, which can separate UV-A and UV-B using one detector in the same pixel by bias switching, have been designed, fabricated and characterized. A two-terminal n-p-n photo-transistor-like structure was used. When a forward bias is applied between the top electrode and the bottom electrode, the detectors can successfully detect W-A and reject UV-B. Under reverse bias, they can detect UV-B and reject UV-A. The proof of concept design shows that it is feasible to fabricate high performance dual-band UV detectors based on the current AlGaN material growth and fabrication technologies.

Strain-Mediated Interlayer Coupling Effects on the Excitonic Behaviors in an Epitaxially Grown MoS2/WS2 van der Waals Heterobilayer.

PubMed

Pak, Sangyeon; Lee, Juwon; Lee, Young-Woo; Jang, A-Rang; Ahn, Seongjoon; Ma, Kyung Yeol; Cho, Yuljae; Hong, John; Lee, Sanghyo; Jeong, Hu Young; Im, Hyunsik; Shin, Hyeon Suk; Morris, Stephen M; Cha, SeungNam; Sohn, Jung Inn; Kim, Jong Min

2017-09-13

van der Waals heterostructures composed of two different monolayer crystals have recently attracted attention as a powerful and versatile platform for studying fundamental physics, as well as having great potential in future functional devices because of the diversity in the band alignments and the unique interlayer coupling that occurs at the heterojunction interface. However, despite these attractive features, a fundamental understanding of the underlying physics accounting for the effect of interlayer coupling on the interactions between electrons, photons, and phonons in the stacked heterobilayer is still lacking. Here, we demonstrate a detailed analysis of the strain-dependent excitonic behavior of an epitaxially grown MoS 2 /WS 2 vertical heterostructure under uniaxial tensile and compressive strain that enables the interlayer interactions to be modulated along with the electronic band structure. We find that the strain-modulated interlayer coupling directly affects the characteristic combined vibrational and excitonic properties of each monolayer in the heterobilayer. It is further revealed that the relative photoluminescence intensity ratio of WS 2 to MoS 2 in our heterobilayer increases monotonically with tensile strain and decreases with compressive strain. We attribute the strain-dependent emission behavior of the heterobilayer to the modulation of the band structure for each monolayer, which is dictated by the alterations in the band gap transitions. These findings present an important pathway toward designing heterostructures and flexible devices.

Kink-style detachment folding in Bachu fold belt of central Tarim Basin, China: geometry and seismic interpretation

NASA Astrophysics Data System (ADS)

Bo, Zhang; Jinjiang, Zhang; Shuyu, Yan; Jiang, Liu; Jinhai, Zhang; Zhongpei, Zhang

2010-05-01

The phenomenon of Kink banding is well known throughout the engineering and geophysical sciences. Associated with layered structures compressed in a layer-parallel direction, it arises for example in stratified geological systems under tectonic compression. Our work documented it is also possible to develop super large-scale kink-bands in sedimentary sequences. We interpret the Bachu fold uplift belt of the central Tarim basin in western China to be composed of detachment folds flanked by megascopic-scale kink-bands. Those previous principal fold models for the Bachu uplift belt incorporated components of large-scale thrust faulting, such as the imbricate fault-related fold model and the high-angle, reverse-faulted detachment fold model. Based on our observations in the outcrops and on the two-dimension seismic profiles, we interpret that first-order structures in the region are kink-band style detachment folds to accommodate regional shortening, and thrust faulting can be a second-order deformation style occurring on the limb of the detachment folds or at the cores of some folds to accommodate the further strain of these folds. The belt mainly consists of detachment folds overlying a ductile decollement layer. The crests of the detachment folds are bounded by large-scale kink-bands, which are zones of angularly folded strata. These low-signal-tonoise, low-reflectivity zones observed on seismic profiles across the Bachu belt are poorly imaged sections, which resulted from steeply dipping bedding in the kink-bands. The substantial width (beyond 200m) of these low-reflectivity zones, their sub-parallel edges in cross section, and their orientations at a high angle to layering between 50 and 60 degrees, as well as their conjugate geometry, support a kink-band interpretation. The kink-band interpretation model is based on the Maximum Effective Moment Criteria for continuous deformation, rather than Mohr-Column Criteria for brittle fracture. Seismic modeling is done to identify the characteristics and natures of seismic waves within the kink-band and its fold structure, which supplies the further evidences for the kink-band interpretation in the region.

Electronic Subband Reconfiguration in a d0-Perovskite Induced by Strain-Driven Structural Transformations

NASA Astrophysics Data System (ADS)

Laukhin, V.; Copie, O.; Rozenberg, M. J.; Weht, R.; Bouzehouane, K.; Reyren, N.; Jacquet, E.; Bibes, M.; Barthélémy, A.; Herranz, G.

2012-11-01

It is well known that transport in lightly n-doped SrTiO3 involves light and heavy electron bands. We have found that upon application of moderate quasi-isotropic pressures, the relative positions of these subbands are changed by a few meV and, eventually, a band inversion occurs at ˜1kbar. Such effects are, however, suppressed in the closely related KTaO3 perovskite. We show that the extremely subtle electronic reconfiguration in SrTiO3 is triggered by strain-induced structural transformations that are accompanied by remarkable mobility enhancements up to about Δμ/μ≈300%. Our results provide a microscopic rationale for the recently discovered transport enhancement under strain and underscore the role of the internal structural degrees of freedom in the modulation of the perovskite electronic properties.

DFT calculation and experimental study on structural, optical and magnetic properties of Co-doped SrTiO3

NASA Astrophysics Data System (ADS)

Sikam, Pornsawan; Moontragoon, Pairot; Sararat, Chayanin; Karaphun, Attaphol; Swatsitang, Ekaphan; Pinitsoontorn, Supree; Thongbai, Prasit

2018-07-01

SrTiO3 (STO) is an attractive material that offers a wide range of technological applications, e.g., ferroelectricity, solar cell and photocatalysis. An application that the STO might be utilized is diluted magnetic semiconductors. Here, we would like to improve magnetic property of the STO by Ti site substitution using Co atoms. In this work, we present the structural, optical and magnetic properties of perfect and oxygen defect structures of STO and Co-doped SrTiO3 via experimental and theoretical aspects. In first-principles calculation, the structural properties, electronic band structure and magnetic properties of undoped STO and Co-doped STO supercells have been investigated by density functional theory using GGA with Hubbard model scheme (GGA+U) on Vienna Ab initio Simulation Package (VASP). In calculation detail, pure phase of STO with nanometer scale size of undoped STO and Co-doped STO have been synthesized using hydrothermal technique. The findings obtained from DFT computation reveal that the new states in gap between the valence band and conduction band of the STO were induced after Co atom was doped into the host structure. These impurity states narrow the band gap corresponding to experimental results. In addition, band splitting was observed on O defect and dopant systems, indicating that missing O and doping Co on STO could induce magnetization on none-magnetic material of STO. In case of synthesized powder, ferromagnetic behaviors are determined in the dopant system annealed in Ar. Additionally, another appreciated point of Co doping is that surface area of the STO is improved. Thus, it is expected that the surface activity, such as photocatalytic performance, of the STO will be enhanced. From all referred results, they introduce that the Co-doped STO might be a potential candidate to be a photocatalyst for the high photocatalytic performance under visible light radiation and the diluted magnetic semiconductor in spintronic devices.

Band Edge Dynamics and Multiexciton Generation in Narrow Band Gap HgTe Nanocrystals.

PubMed

Livache, Clément; Goubet, Nicolas; Martinez, Bertille; Jagtap, Amardeep; Qu, Junling; Ithurria, Sandrine; Silly, Mathieu G; Dubertret, Benoit; Lhuillier, Emmanuel

2018-04-11

Mercury chalcogenide nanocrystals and especially HgTe appear as an interesting platform for the design of low cost mid-infrared (mid-IR) detectors. Nevertheless, their electronic structure and transport properties remain poorly understood, and some critical aspects such as the carrier relaxation dynamics at the band edge have been pushed under the rug. Some of the previous reports on dynamics are setup-limited, and all of them have been obtained using photon energy far above the band edge. These observations raise two main questions: (i) what are the carrier dynamics at the band edge and (ii) should we expect some additional effect (multiexciton generation (MEG)) as such narrow band gap materials are excited far above the band edge? To answer these questions, we developed a high-bandwidth setup that allows us to understand and compare the carrier dynamics resonantly pumped at the band edge in the mid-IR and far above the band edge. We demonstrate that fast (>50 MHz) photoresponse can be obtained even in the mid-IR and that MEG is occurring in HgTe nanocrystal arrays with a threshold around 3 times the band edge energy. Furthermore, the photoresponse can be effectively tuned in magnitude and sign using a phototransistor configuration.

Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

PubMed Central

Zhao, Zhao; Zhang, Haijun; Yuan, Hongtao; Wang, Shibing; Lin, Yu; Zeng, Qiaoshi; Xu, Gang; Liu, Zhenxian; Solanki, G. K.; Patel, K. D.; Cui, Yi; Hwang, Harold Y.; Mao, Wendy L.

2015-01-01

Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. Here, we systematically investigated the pressurized behavior of MoSe2 up to ∼60 GPa using multiple experimental techniques and ab-initio calculations. MoSe2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS2. The role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSe2 possesses highly tunable transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy-variable optoelectronics applications in pressurized transition-metal dichalcogenides. PMID:26088416

Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

DOE PAGES

Zhao, Zhao; Zhang, Haijun; Yuan, Hongtao; ...

2015-06-19

Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. Here, we systematically investigated the pressurized behavior of MoSe 2 up to ~60 GPa using multiple experimental techniques and ab-initio calculations. MoSe 2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS 2. The role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSemore » 2 possesses highly tunable transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy-variable optoelectronics applications in pressurized transition-metal dichalcogenides.« less

Gamma band oscillations: a key to understanding schizophrenia symptoms and neural circuit abnormalities.

PubMed

McNally, James M; McCarley, Robert W

2016-05-01

We review our current understanding of abnormal γ band oscillations in schizophrenia, their association with symptoms and the underlying cortical circuit abnormality, with a particular focus on the role of fast-spiking parvalbumin gamma-aminobutyric acid (GABA) neurons in the disease state. Clinical electrophysiological studies of schizophrenia patients and pharmacological models of the disorder show an increase in spontaneous γ band activity (not stimulus-evoked) measures. These findings provide a crucial link between preclinical and clinical work examining the role of γ band activity in schizophrenia. MRI-based experiments measuring cortical GABA provides evidence supporting impaired GABAergic neurotransmission in schizophrenia patients, which is correlated with γ band activity level. Several studies suggest that stimulation of the cortical circuitry, directly or via subcortical structures, has the potential to modulate cortical γ activity, and improve cognitive function. Abnormal γ band activity is observed in patients with schizophrenia and disease models in animals, and is suggested to underlie the psychosis and cognitive/perceptual deficits. Convergent evidence from both clinical and preclinical studies suggest the central factor in γ band abnormalities is impaired GABAergic neurotransmission, particularly in a subclass of neurons which express parvalbumin. Rescue of γ band abnormalities presents an intriguing option for therapeutic intervention.

Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics

DOE PAGES

Isaacs, Eric B.; Wolverton, Chris

2018-02-26

Electronic band structure contains a wealth of information on the electronic properties of a solid and is routinely computed. However, the more difficult problem of designing a solid with a desired band structure is an outstanding challenge. In order to address this inverse band structure design problem, we devise an approach using materials database screening with materials attributes based on the constituent elements, nominal electron count, crystal structure, and thermodynamics. Our strategy is tested in the context of thermoelectric materials, for which a targeted band structure containing both flat and dispersive components with respect to crystal momentum is highly desirable.more » We screen for thermodynamically stable or metastable compounds containing d 8 transition metals coordinated by anions in a square planar geometry in order to mimic the properties of recently identified oxide thermoelectrics with such a band structure. In doing so, we identify 157 compounds out of a total of over half a million candidates. After further screening based on electronic band gap and structural anisotropy, we explicitly compute the band structures for the several of the candidates in order to validate the approach. We successfully find two new oxide systems that achieve the targeted band structure. Electronic transport calculations on these two compounds, Ba 2PdO 3 and La 4PdO 7, confirm promising thermoelectric power factor behavior for the compounds. This methodology is easily adapted to other targeted band structures and should be widely applicable to a variety of design problems.« less

Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics

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

Isaacs, Eric B.; Wolverton, Chris

Electronic band structure contains a wealth of information on the electronic properties of a solid and is routinely computed. However, the more difficult problem of designing a solid with a desired band structure is an outstanding challenge. In order to address this inverse band structure design problem, we devise an approach using materials database screening with materials attributes based on the constituent elements, nominal electron count, crystal structure, and thermodynamics. Our strategy is tested in the context of thermoelectric materials, for which a targeted band structure containing both flat and dispersive components with respect to crystal momentum is highly desirable.more » We screen for thermodynamically stable or metastable compounds containing d 8 transition metals coordinated by anions in a square planar geometry in order to mimic the properties of recently identified oxide thermoelectrics with such a band structure. In doing so, we identify 157 compounds out of a total of over half a million candidates. After further screening based on electronic band gap and structural anisotropy, we explicitly compute the band structures for the several of the candidates in order to validate the approach. We successfully find two new oxide systems that achieve the targeted band structure. Electronic transport calculations on these two compounds, Ba 2PdO 3 and La 4PdO 7, confirm promising thermoelectric power factor behavior for the compounds. This methodology is easily adapted to other targeted band structures and should be widely applicable to a variety of design problems.« less

Border Structure of Intercalary Heterochromatin Bands of Drosophila melanogaster Polytene Chromosomes.

PubMed

Khoroshko, V A; Zykova, T Yu; Popova, O O; Zhimulev, I F

2018-03-01

The precise genomic localization of the borders of 62 intercalary heterochromatin bands in Drosophila polytene chromosomes was determined. A new type of bands containing chromatin of different states was identified. This type is a combination of the gray band and the intercalary heterochromatin band, creating a genetic structure that with a light microscope is identified as a continuous band. The border structure of such bands includes the coding regions of genes with ubiquitous activity.

Photocatalytic activity of ZnWO₄: band structure, morphology and surface modification.

PubMed

Zhang, Cuiling; Zhang, Hulin; Zhang, Kaiyou; Li, Xiaoyan; Leng, Qiang; Hu, Chenguo

2014-08-27

Photocatalytic degradation of organic contaminants is an important application area in solar energy utilization. To improve material photocatalytic properties, understanding their photocatalytic mechanism is indispensable. Here, the photocatalytic performance of ZnWO4 nanocrystals was systematicly investigated by the photodegradation of tetraethylated rhodamine (RhB) under simulated sunlight irradiation, including the influence of morphology, AgO/ZnWO4 heterojunction and comparison with CoWO4 nanowires. The results show that the photocatalytic activity of ZnWO4 is higher than that of CoWO4, and the ZnWO4 nanorods exhibit better photocatalytic activity than that of ZnWO4 nanowires. In addition, the mechanism for the difference of the photocatalytic activity was also investigated by comparison of their photoluminescence and photocurrents. AgO nanoparticles were assembled uniformly on the surface of ZnWO4 nanowires to form a heterojunction that exhibited enhanced photocatalytic activity under irradiation at the initial stage. We found that a good photocatalyst should not only have an active structure for electrons directly to transfer from the valence band to the conduction band without the help of phonons but also a special electronic configuration for the high mobility, to ensure more excited electrons and holes in a catalytic reaction.

Phase Stability and Electronic Structure of Prospective Sb-Based Mixed Sulfide and Iodide 3D Perovskite (CH3NH3)SbSI2.

PubMed

Li, Tianyang; Wang, Xiaoming; Yan, Yanfa; Mitzi, David B

2018-06-29

Lead-free antimony-based mixed sulfide and iodide perovskite phases have recently been reported to be synthesized experimentally and to exhibit reasonable photovoltaic performance. Through a combination of experimental validation and computational analysis, we show no evidence of the formation of the mixed sulfide and iodide perovskite phase, MASbSI 2 (MA = CH 3 NH 3 + ), and instead that the main products are a mixture of the binary and ternary compounds (Sb 2 S 3 and MA 3 Sb 2 I 9 ). Density functional theory calculations also indicate that such a mixed sulfide and iodide perovskite phase should be thermodynamically less stable compared with binary/ternary anion-segregated secondary phases and less likely to be synthesized under equilibrium conditions. Additionally, band structure calculations show that this mixed sulfide and iodide phase, if possible to synthesize (e.g., under nonequilibrium conditions), should have a suitable direct band gap for photovoltaic application.

Structural investigations in the Massif-Central, France

NASA Technical Reports Server (NTRS)

Scanvic, J. Y.

1974-01-01

This survey covered the French Massif-Central (where crystalline and volcanic rocks outcrop) and its surrounding sedimentaries, Bassin de Paris, Bassin d'Aquitaine and Rhodanian valley. One objective was the mapping of fracturing and the surveying of its relationship with known ore deposits. During this survey it was found that ERTS imagery outlines lithology in some sedimentary basins. On the other hand, in a basement area, under temperature climate conditions, lithology is rarely expressed. These observations can be related to the fact that band 5 gives excellent results above sedimentary basins in France and generally band 7 is the most useful in a basement area. Several examples show clearly the value of ERTS imagery for mapping linear features and circular structures. All the main fractures are identified with the exception of new ones found both in sedimentaries and basement areas. Other interesting findings concern sun elevation which, stereoscopic effect not being possible, simulates relief in a better way under certain conditions.

X-band RF gun and linac for medical Compton scattering X-ray source

NASA Astrophysics Data System (ADS)

Dobashi, Katsuhito; Uesaka, Mitsuru; Fukasawa, Atsushi; Sakamoto, Fumito; Ebina, Futaro; Ogino, Haruyuki; Urakawa, Junji; Higo, Toshiyasu; Akemoto, Mitsuo; Hayano, Hitoshi; Nakagawa, Keiichi

2004-12-01

Compton scattering hard X-ray source for 10-80 keV are under construction using the X-band (11.424 GHz) electron linear accelerator and YAG laser at Nuclear Engineering Research laboratory, University of Tokyo. This work is a part of the national project on the development of advanced compact medical accelerators in Japan. National Institute for Radiological Science is the host institute and U.Tokyo and KEK are working for the X-ray source. Main advantage is to produce tunable monochromatic hard (10-80 keV) X-rays with the intensities of 108-1010 photons/s (at several stages) and the table-top size. Second important aspect is to reduce noise radiation at a beam dump by adopting the deceleration of electrons after the Compton scattering. This realizes one beamline of a 3rd generation SR source at small facilities without heavy shielding. The final goal is that the linac and laser are installed on the moving gantry. We have designed the X-band (11.424 GHz) traveling-wave-type linac for the purpose. Numerical consideration by CAIN code and luminosity calculation are performed to estimate the X-ray yield. X-band thermionic-cathode RF-gun and RDS(Round Detuned Structure)-type X-band accelerating structure are applied to generate 50 MeV electron beam with 20 pC microbunches (104) for 1 microsecond RF macro-pulse. The X-ray yield by the electron beam and Q-switch Nd:YAG laser of 2 J/10 ns is 107 photons/RF-pulse (108 photons/sec at 10 pps). We design to adopt a technique of laser circulation to increase the X-ray yield up to 109 photons/pulse (1010 photons/s). 50 MW X-band klystron and compact modulator have been constructed and now under tuning. The construction of the whole system has started. X-ray generation and medical application will be performed in the early next year.

Superlattice-induced minigaps in graphene band structure due to underlying one-dimensional nanostructuration

NASA Astrophysics Data System (ADS)

Celis, A.; Nair, M. N.; Sicot, M.; Nicolas, F.; Kubsky, S.; Malterre, D.; Taleb-Ibrahimi, A.; Tejeda, A.

2018-05-01

We have studied the influence of one-dimensional periodic nanostructured substrates on graphene band structure. One-monolayer-thick graphene is extremely sensitive to periodic terrace arrays, as demonstrated on two different nanostructured substrates, namely Ir(332) and multivicinal curved Pt(111). Photoemission shows the presence of minigaps related to the spatial periodicity. The potential barrier strength of the one-dimensional periodic nanostructuration can be tailored with the step-edge type and the nature of the substrate. The minigap opening further demonstrates the presence of backward scattered electronic waves on the surface and the absence of Klein tunneling on the substrate, probably due to the fast variation of the potential, of a spatial extent of the order of the lattice parameter of graphene.

XANES: observation of quantum confinement in the conduction band of colloidal PbS quantum dots

NASA Astrophysics Data System (ADS)

Demchenko, I. N.; Chernyshova, M.; He, X.; Minikayev, R.; Syryanyy, Y.; Derkachova, A.; Derkachov, G.; Stolte, W. C.; Piskorska-Hommel, E.; Reszka, A.; Liang, H.

2013-04-01

The presented investigations aimed at development of inexpensive method for synthesized materials suitable for utilization of solar energy. This important issue was addressed by focusing, mainly, on electronic local structure studies with supporting x-ray diffraction (XRD) and transmission electron microscopy (TEM) analysis of colloidal galena nano-particles (NPs) and quantum dots (QDs) synthesized using wet chemistry under microwave irradiation. Performed x-ray absorption near edge structure (XANES) analysis revealed an evidence of quantum confinement for the sample with QDs, where the bottom of the conduction band was shifted to higher energy. The QDs were found to be passivated with oxides at the surface. Existence of sulfate/sulfite and thiosulfate species in pure PbS and QDs, respectively, was identified.

DFT calculations of electronic and optical properties of SrS with LDA, GGA and mGGA functionals

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

Sharma, Shatendra, E-mail: shatendra@gmai.com; Sharma, Jyotsna; Sharma, Yogita

2016-05-06

The theoretical investigations of electronic and optical properties of SrS are made using the first principle DFT calculations. The calculations are performed for the local-density approximation (LDA), generalized gradient approximation (GGA) and for an alternative form of GGA i.e. metaGGA for both rock salt type (B1, Fm3m) and cesium chloride (B2, Pm3m) structures. The band structure, density of states and optical spectra are calculated under various available functional. The calculations with LDA and GGA functional underestimate the values of band gaps with all functional, however the values with mGGA show reasonably good agreement with experimental and those calculated by usingmore » other methods.« less

Computational prediction of the electronic structure and optical properties of graphene-like β-CuN3.

PubMed

Zhang, Xu; Zhao, Xudong; Jing, Yu; Wu, Dihua; Zhou, Zhen

2015-12-21

Recently, a new polymorph of the highly energetic phase β-CuN3 has been synthesized. By hybrid density functional computations, we investigated the structural, electronic and optical properties of β-CuN3 bulk and layers. Due to the quantum confinement effect, the band gap of the monolayer (2.39 eV) is larger than that of the bulk (2.23 eV). The layer number affects the configuration and the band gap. β-CuN3 shows both ionic and covalent characters, and could be stable in the infrared and visible spectrum and would decompose under ultraviolet light. The results imply that bulk β-CuN3 could be used as an energetic material.

New rare earth hafnium oxynitride perovskites with photocatalytic activity in water oxidation and reduction.

PubMed

Black, Ashley P; Suzuki, Hajime; Higashi, Masanobu; Frontera, Carlos; Ritter, Clemens; De, Chandan; Sundaresan, A; Abe, Ryu; Fuertes, Amparo

2018-02-06

RHfO 2 N perovskites with R = La, Nd and Sm show a GdFeO 3 -type structure and are semiconductors with band gaps of 3.35, 3.40 and 2.85 eV and relative dielectric constants of 30, 16 and 28 respectively. These compounds have adequate reduction and oxidation potentials to conduct the overall water splitting reaction, and the analogous perovskite LaZrO 2 N with a band gap of 2.8 eV shows photocatalytic activity under visible light irradiation for O 2 evolution.

Cross-linked g-C3 N4 /rGO nanocomposites with tunable band structure and enhanced visible light photocatalytic activity.

PubMed

Li, Yibing; Zhang, Haimin; Liu, Porun; Wang, Dan; Li, Ying; Zhao, Huijun

2013-10-11

Cross-linked rather than non-covalently bonded graphitic carbon nitride (g-C3 N4 )/reduced graphene oxide (rGO) nanocomposites with tunable band structures have been successfully fabricated by thermal treatment of a mixture of cyanamide and graphene oxide with different weight ratios. The experimental results indicate that compared to pure g-C3 N4 , the fabricated CN/rGO nanocomposites show narrowed bandgaps with an increased in the rGO ratio. Furthermore, the band structure of the CN/rGO nanocomposites can be readily tuned by simply controlling the weight ratio of the rGO. It is found that an appropriate rGO ratio in nanocomposite leads to a noticeable positively shifted valence band edge potential, meaning an increased oxidation power. The tunable band structure of the CN/rGO nanocomposites can be ascribed to the formation of C-O-C covalent bonding between the rGO and g-C3 N4 layers, which is experimentally confirmed by Fourier transform infrared (FT-IR) and X-ray photoelectron (XPS) data. The resulting nanocomposites are evaluated as photocatalysts by photocatalytic degradation of rhodamine B (RhB) and 4-nitrophenol under visible light irradiation (λ > 400 nm). The results demonstrate that the photocatalytic activities of the CN/rGO nanocomposites are strongly influenced by rGO ratio. With a rGO ratio of 2.5%, the CN/rGO-2.5% nanocomposite exhibits the highest photocatalytic efficiency, which is almost 3.0 and 2.7 times that of pure g-C3 N4 toward photocatalytic degradation of RhB and 4-nitrophenol, respectively. This improved photocatalytic activity could be attributed to the improved visible light utilization, oxidation power, and electron transport property, due to the significantly narrowed bandgap, positively shifted valence band-edge potential, and enhanced electronic conductivity. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

First principles study of the electronic properties and band gap modulation of two-dimensional phosphorene monolayer: Effect of strain engineering

NASA Astrophysics Data System (ADS)

Phuc, Huynh V.; Hieu, Nguyen N.; Ilyasov, Victor V.; Phuong, Le T. T.; Nguyen, Chuong V.

2018-06-01

The effect of strain on the structural and electronic properties of monolayer phosphorene is studied by using first-principle calculations based on the density functional theory. The intra- and inter-bond length and bond angle for monolayer phosphorene is also evaluated. The intra- and inter-bond length and the bond angle for phosphorene show an opposite tendency under different directions of the applied strain. At the equilibrium state, monolayer phosphorene is a semiconductor with a direct band gap at the Γ-point of 0.91 eV. A direct-indirect band gap transition is found in monolayer phosphorene when both the compression and tensile strain are simultaneously applied along both zigzag and armchair directions. Under the applied compression strain, a semiconductor-metal transition for monolayer phosphorene is observed at -13% and -10% along armchair and zigzag direction, respectively. The direct-indirect and phase transition will largely constrain application of monolayer phosphorene to electronic and optical devices.

Mechanical Anisotropic and Electronic Properties of Amm2-carbon under Pressure*

NASA Astrophysics Data System (ADS)

Xing, Meng-Jiang; Li, Xiao-Zhen; Yu, Shao-Jun; Wang, Fu-Yan

2017-09-01

Structural, electronic properties and mechanical anisotropy of Amm2-carbon are investigated utilizing frist-principles calculations by Cambridge Serial Total Energy Package (CASTEP) code. The work is performed with the generalized gradient approximation in the form of Perdew-Burke-Ernzerhof (PBE), PBEsol, Wu and Cohen (WC) and local density approximation in the form of Ceperley and Alder data as parameterized by Perdew and Zunger (CA-PZ). The mechanical anisotropy calculations show that Amm2-carbon exhibit large anisotropy in elastic moduli, such as Poisson’s ratio, shear modulus and Young’s modulus, and other anisotropy factors, such as the shear anisotropic factor and the universal anisotropic index AU. It is interestingly that the anisotropy in shear modulus and Young’s modulus, universal anisotropic index and the shear anisotropic factor all increases with increasing pressure, but the anisotropy in Poisson’s ratio decreases. The band structure calculations reveal that Amm2-carbon is a direct-band-gap semiconductor at ambient pressure, but with the pressure increasing, it becomes an indirect-band-gap semiconductor.

Tunable dual-band graphene-based infrared reflectance filter

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

Goldflam, Michael D.; Ruiz, Isaac; Howell, Stephen W.

Here, we experimentally demonstrated an actively tunable optical filter that controls the amplitude of reflected long-wave-infrared light in two separate spectral regions concurrently. Our device exploits the dependence of the excitation energy of plasmons in a continuous and unpatterned sheet of graphene on the Fermi-level, which can be controlled via conventional electrostatic gating. The filter enables simultaneous modification of two distinct spectral bands whose positions are dictated by the device geometry and graphene plasmon dispersion. Within these bands, the reflected amplitude can be varied by over 15% and resonance positions can be shifted by over 90 cm –1. Electromagnetic simulationsmore » verify that tuning arises through coupling of incident light to graphene plasmons by a grating structure. Importantly, the tunable range is determined by a combination of graphene properties, device structure, and the surrounding dielectrics, which dictate the plasmon dispersion. Thus, the underlying design shown here is applicable across a broad range of infrared frequencies.« less

Tunable dual-band graphene-based infrared reflectance filter

DOE PAGES

Goldflam, Michael D.; Ruiz, Isaac; Howell, Stephen W.; ...

2018-03-23

Here, we experimentally demonstrated an actively tunable optical filter that controls the amplitude of reflected long-wave-infrared light in two separate spectral regions concurrently. Our device exploits the dependence of the excitation energy of plasmons in a continuous and unpatterned sheet of graphene on the Fermi-level, which can be controlled via conventional electrostatic gating. The filter enables simultaneous modification of two distinct spectral bands whose positions are dictated by the device geometry and graphene plasmon dispersion. Within these bands, the reflected amplitude can be varied by over 15% and resonance positions can be shifted by over 90 cm –1. Electromagnetic simulationsmore » verify that tuning arises through coupling of incident light to graphene plasmons by a grating structure. Importantly, the tunable range is determined by a combination of graphene properties, device structure, and the surrounding dielectrics, which dictate the plasmon dispersion. Thus, the underlying design shown here is applicable across a broad range of infrared frequencies.« less

Symmetries and band gaps in nanoribbons

NASA Astrophysics Data System (ADS)

Zhang, Zhiwei; Tian, Yiteng; Fernando, Gayanath; Kocharian, Armen

In ideal graphene-like systems, time reversal and sublattice symmetries preserve the degeneracies at the Dirac point(s). We have examined such degeneracies in the band structure as well as the transport properties in various arm-twisted (graphene-related) nanoribbons. A twist angle is defined such that at 0 degrees the ribbon is a rectangular ribbon and at 60 degrees the ribbon is cut from a honeycomb lattice. Using model Hamiltonians and first principles calculations in these nanoribbons with Z2 topology, we have monitored the band structure as a function of the twist angle θ. In twisted ribbons, it turns out that the introduction of an extra hopping term leads to a gap opening. We have also calculated the size and temperature broadening effects in similar ribbons in addition to Rashba-induced transport properties. The authors acknowledge the computing facilities provided by the Center for Functional Nanomaterials, Brookhaven National Laboratory supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No.DE-AC02- 98CH10886.

Ultra-High Gradient S-band Linac for Laboratory and Industrial Applications

NASA Astrophysics Data System (ADS)

Faillace, L.; Agustsson, R.; Dolgashev, V.; Frigola, P.; Murokh, A.; Rosenzweig, J.; Yakimenko, V.

2010-11-01

A strong demand for high gradient structures arises from the limited real estate available for linear accelerators. RadiaBeam Technologies is developing a Doubled Energy Compact Accelerator (DECA) structure: an S-band standing wave electron linac designed to operate at accelerating gradients of up to 50 MV/m. In this paper, we present the radio-frequency design of the DECA S-band accelerating structure, operating at 2.856 GHz in the π-mode. The structure design is heavily influenced by NLC collaboration experience with ultra high gradient X-band structures; S-band, however, is chosen to take advantage of commonly available high power S-band klystrons.

Single layers and multilayers of GaN and AlN in square-octagon structure: Stability, electronic properties, and functionalization

NASA Astrophysics Data System (ADS)

Gürbüz, E.; Cahangirov, S.; Durgun, E.; Ciraci, S.

2017-11-01

Further to planar single-layer hexagonal structures, GaN and AlN can also form free-standing, single-layer structures constructed from squares and octagons. We performed an extensive analysis of dynamical and thermal stability of these structures in terms of ab initio finite-temperature molecular dynamics and phonon calculations together with the analysis of Raman and infrared active modes. These single-layer square-octagon structures of GaN and AlN display directional mechanical properties and have wide, indirect fundamental band gaps, which are smaller than their hexagonal counterparts. These density functional theory band gaps, however, increase and become wider upon correction. Under uniaxial and biaxial tensile strain, the fundamental band gaps decrease and can be closed. The electronic and magnetic properties of these single-layer structures can be modified by adsorption of various adatoms, or by creating neutral cation-anion vacancies. The single-layer structures attain magnetic moment by selected adatoms and neutral vacancies. In particular, localized gap states are strongly dependent on the type of vacancy. The energetics, binding, and resulting electronic structure of bilayer, trilayer, and three-dimensional (3D) layered structures constructed by stacking the single layers are affected by vertical chemical bonds between adjacent layers. In addition to van der Waals interaction, these weak vertical bonds induce buckling in planar geometry and enhance their binding, leading to the formation of stable 3D layered structures. In this respect, these multilayers are intermediate between van der Waals solids and wurtzite crystals, offering a wide range of tunability.

Local structural distortion and electrical transport properties of Bi(Ni 1/2Ti 1/2)O 3 perovskite under high pressure

DOE PAGES

Zhu, Jinlong; Yang, Liuxiang; Wang, Hsiu -Wen; ...

2015-12-16

Perovskite-structure materials generally exhibit local structural distortions that are distinct from long-range, average crystal structure. The characterization of such distortion is critical to understanding the structural and physical properties of materials. In this work, we combined Pair Distribution Function (PDF) technique with Raman spectroscopy and electrical resistivity measurement to study Bi(Ni 1/2Ti 1/2)O 3 perovskite under high pressure. PDF analysis reveals strong local structural distortion at ambient conditions. As pressure increases, the local structure distortions are substantially suppressed and eventually vanish around 4 GPa, leading to concurrent changes in the electronic band structure and anomalies in the electrical resistivity. Wemore » find, consistent with PDF analysis, Raman spectroscopy data suggest that the local structure changes to a higher ordered state at pressures above 4 GPa.« less

Local structural distortion and electrical transport properties of Bi(Ni1/2Ti1/2)O3 perovskite under high pressure.

PubMed

Zhu, Jinlong; Yang, Liuxiang; Wang, Hsiu-Wen; Zhang, Jianzhong; Yang, Wenge; Hong, Xinguo; Jin, Changqing; Zhao, Yusheng

2015-12-16

Perovskite-structure materials generally exhibit local structural distortions that are distinct from long-range, average crystal structure. The characterization of such distortion is critical to understanding the structural and physical properties of materials. In this work, we combined Pair Distribution Function (PDF) technique with Raman spectroscopy and electrical resistivity measurement to study Bi(Ni1/2Ti1/2)O3 perovskite under high pressure. PDF analysis reveals strong local structural distortion at ambient conditions. As pressure increases, the local structure distortions are substantially suppressed and eventually vanish around 4 GPa, leading to concurrent changes in the electronic band structure and anomalies in the electrical resistivity. Consistent with PDF analysis, Raman spectroscopy data suggest that the local structure changes to a higher ordered state at pressures above 4 GPa.

Effects of strain and thickness on the electronic and optical behaviors of two-dimensional hexagonal gallium nitride

NASA Astrophysics Data System (ADS)

Behzad, Somayeh

2017-06-01

The full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory has been used to study effects of strain and thickness on the electronic and optical properties of two-dimensional GaN. The band gap of monolayer and bilayer GaN under compressive in-plane strain change from indirect to direct with bond length shortening. Also, the semiconductor to semimetal transition occurs for monolayer and bilayer GaN under in-plane tensile strain with bond length elongation. It is found that the tensile and compressive strains cause the red and blue shifts in the optical spectra, respectively, for both monolayer and bilayer GaN. Applying the perpendicular strain on the bilayer GaN by decreasing the inter layer distance leads to the shift of valence band maximum towards the Γ point in the band structure and shift of peak positions and variation of peak intensities in ε2(ω) spectrum. The results show that the n-layer GaN has an indirect band gap for n < 16. The results suggest that monolayer and multilayer GaN are good candidates for application in optoelectronics and flexible electronics.

Functional brain networks in healthy subjects under acupuncture stimulation: An EEG study based on nonlinear synchronization likelihood analysis

NASA Astrophysics Data System (ADS)

Yu, Haitao; Liu, Jing; Cai, Lihui; Wang, Jiang; Cao, Yibin; Hao, Chongqing

2017-02-01

Electroencephalogram (EEG) signal evoked by acupuncture stimulation at "Zusanli" acupoint is analyzed to investigate the modulatory effect of manual acupuncture on the functional brain activity. Power spectral density of EEG signal is first calculated based on the autoregressive Burg method. It is shown that the EEG power is significantly increased during and after acupuncture in delta and theta bands, but decreased in alpha band. Furthermore, synchronization likelihood is used to estimate the nonlinear correlation between each pairwise EEG signals. By applying a threshold to resulting synchronization matrices, functional networks for each band are reconstructed and further quantitatively analyzed to study the impact of acupuncture on network structure. Graph theoretical analysis demonstrates that the functional connectivity of the brain undergoes obvious change under different conditions: pre-acupuncture, acupuncture, and post-acupuncture. The minimum path length is largely decreased and the clustering coefficient keeps increasing during and after acupuncture in delta and theta bands. It is indicated that acupuncture can significantly modulate the functional activity of the brain, and facilitate the information transmission within different brain areas. The obtained results may facilitate our understanding of the long-lasting effect of acupuncture on the brain function.

Orbital controlled band gap engineering of tetragonal BiFeO 3 for optoelectronic applications

DOE PAGES

Qiao, L.; Zhang, S.; Xiao, H. Y.; ...

2018-01-01

Bismuth ferrite BiFeO 3 (BFO) is an important ferroelectric material for thin-film optoelectronic sensing and potential photovoltaic applications. Its relatively large band gap, however, limits the conversion efficiency of BFO absorber-based PV devices. In this study, based on density functional theory calculations we demonstrate that with well-designed Fe-site elemental substitution, tetragonal BFO can exhibit a much lower fundamental band gap than conventional rhombohedral BFO without forming in-gap electronic states and unravel the underlying mechanisms. Cation atomic size, electronegativity, and crystallographic symmetry are evidenced as critical parameters to tailor the metal 3d – oxygen 2p orbital interactions and thus intrinsically modifymore » electronic structure, particularly, the shape and character of the valence and conduction band edges. With reduced band gap, improved mobility, and uncompromised ferroelectric and magnetic ground states, the present results provide a new strategy of designing high symmetry BFO for efficient optoelectronic applications.« less

Orbital controlled band gap engineering of tetragonal BiFeO 3 for optoelectronic applications

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

Qiao, L.; Zhang, S.; Xiao, H. Y.

Bismuth ferrite BiFeO 3 (BFO) is an important ferroelectric material for thin-film optoelectronic sensing and potential photovoltaic applications. Its relatively large band gap, however, limits the conversion efficiency of BFO absorber-based PV devices. In this study, based on density functional theory calculations we demonstrate that with well-designed Fe-site elemental substitution, tetragonal BFO can exhibit a much lower fundamental band gap than conventional rhombohedral BFO without forming in-gap electronic states and unravel the underlying mechanisms. Cation atomic size, electronegativity, and crystallographic symmetry are evidenced as critical parameters to tailor the metal 3d – oxygen 2p orbital interactions and thus intrinsically modifymore » electronic structure, particularly, the shape and character of the valence and conduction band edges. With reduced band gap, improved mobility, and uncompromised ferroelectric and magnetic ground states, the present results provide a new strategy of designing high symmetry BFO for efficient optoelectronic applications.« less

Elucidation of band structure of charge storage in conducting polymers using a redox reaction.

PubMed

Contractor, Asfiya Q; Juvekar, Vinay A

2014-07-01

A novel technique to investigate charge storage characteristics of intrinsically conducting polymer films has been developed. A redox reaction is conducted on a polymer film on a rotating disk electrode under potentiostatic condition so that the rate of charging of the film equals the rate of removal of the charge by the reaction. The voltammogram obtained from the experiment on polyaniline film using Fe(2+)/Fe(3+) in HCl as the redox system shows five distinct linear segments (bands) with discontinuity in the slope at specific transition potentials. These bands are the same as those indicated by electron spin resonance (ESR)/Raman spectroscopy with comparable transition potentials. From the dependence of the slopes of the bands on concentration of ferrous and ferric ions, it was possible to estimate the energies of the charge carriers in different bands. The film behaves as a redox capacitor and does not offer resistance to charge transfer and electronic conduction.

Intrinsic properties of high-spin band structures in triaxial nuclei

NASA Astrophysics Data System (ADS)

Jehangir, S.; Bhat, G. H.; Sheikh, J. A.; Palit, R.; Ganai, P. A.

2017-12-01

The band structures of 68,70Ge, 128,130,132,134Ce and 132,134,136,138Nd are investigated using the triaxial projected shell model (TPSM) approach. These nuclei depict forking of the ground-state band into several s-bands and in some cases, both the lowest two observed s-bands depict neutron or proton character. It was discussed in our earlier work that this anomalous behaviour can be explained by considering γ-bands based on two-quasiparticle configurations. As the parent band and the γ-band built on it have the same intrinsic structure, g-factors of the two bands are expected to be similar. In the present work, we have undertaken a detailed investigation of g-factors for the excited band structures of the studied nuclei and the available data for a few high-spin states are shown to be in fair agreement with the predicted values.

Binding of Myomesin to Obscurin-Like-1 at the Muscle M-Band Provides a Strategy for Isoform-Specific Mechanical Protection.

PubMed

Pernigo, Stefano; Fukuzawa, Atsushi; Beedle, Amy E M; Holt, Mark; Round, Adam; Pandini, Alessandro; Garcia-Manyes, Sergi; Gautel, Mathias; Steiner, Roberto A

2017-01-03

The sarcomeric cytoskeleton is a network of modular proteins that integrate mechanical and signaling roles. Obscurin, or its homolog obscurin-like-1, bridges the giant ruler titin and the myosin crosslinker myomesin at the M-band. Yet, the molecular mechanisms underlying the physical obscurin(-like-1):myomesin connection, important for mechanical integrity of the M-band, remained elusive. Here, using a combination of structural, cellular, and single-molecule force spectroscopy techniques, we decode the architectural and functional determinants defining the obscurin(-like-1):myomesin complex. The crystal structure reveals a trans-complementation mechanism whereby an incomplete immunoglobulin-like domain assimilates an isoform-specific myomesin interdomain sequence. Crucially, this unconventional architecture provides mechanical stability up to forces of ∼135 pN. A cellular competition assay in neonatal rat cardiomyocytes validates the complex and provides the rationale for the isoform specificity of the interaction. Altogether, our results reveal a novel binding strategy in sarcomere assembly, which might have implications on muscle nanomechanics and overall M-band organization. Copyright © 2016 The Author(s). Published by Elsevier Ltd.. All rights reserved.

Electromodulation spectroscopy of direct optical transitions in Ge{sub 1−x}Sn{sub x} layers under hydrostatic pressure and built-in strain

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

Dybała, F.; Żelazna, K.; Maczko, H.

Unstrained Ge{sub 1−x}Sn{sub x} layers of various Sn concentration (1.5%, 3%, 6% Sn) and Ge{sub 0.97}Sn{sub 0.03} layers with built-in compressive (ε = −0.5%) and tensile (ε = 0.3%) strain are grown by molecular beam epitaxy and studied by electromodulation spectroscopy (i.e., contactless electroreflectance and photoreflectance (PR)). In order to obtain unstrained GeSn layers and layers with different built-in in-plane strains, virtual InGaAs substrates of different compositions are grown prior to the deposition of GeSn layers. For unstrained Ge{sub 1−x}Sn{sub x} layers, the pressure coefficient for the direct band gap transition is determined from PR measurements at various hydrostatic pressures to be 12.2 ± 0.2 meV/kbar, whichmore » is very close to the pressure coefficient for the direct band gap transition in Ge (12.9 meV/kbar). This suggests that the hydrostatic deformation potentials typical of Ge can be applied to describe the pressure-induced changes in the electronic band structure of Ge{sub 1−x}Sn{sub x} alloys with low Sn concentrations. The same conclusion is derived for the uniaxial deformation potential, which describes the splitting between heavy-hole (HH) and light-hole (LH) bands as well as the strain-related shift of the spin-orbit (SO) split-off band. It is observed that the HH, LH, and SO related transitions shift due to compressive and tensile strain according to the Bir-Pikus theory. The dispersions of HH, LH, and SO bands are calculated for compressive and tensile strained Ge{sub 0.97}Sn{sub 0.03} with the 8-band kp Hamiltonian including strain effects, and the mixing of HH and LH bands is discussed. In addition, the dispersion of the electronic band structure is calculated for unstrained Ge{sub 1−x}Sn{sub x} layers (3% and 6% Sn) at high hydrostatic pressure with the 8-band kp Hamiltonian, and the pressure-induced changes in the electronic band structure are discussed.« less

Observations of banding in first-year Arctic sea ice

NASA Astrophysics Data System (ADS)

Cole, David M.; Eicken, Hajo; Frey, Karoline; Shapiro, Lewis H.

2004-08-01

Horizontal banding features, alternating dark and bright horizontal bands apparent in ice cores and stratigraphic cross sections have long been observed in first-year sea ice and are frequently associated with bands of high and low brine or gas porosity. Observations on the land-fast ice near Barrow, Alaska, in recent years have revealed particularly striking banding patterns and prompted a study of their macroscopic and microscopic characteristics. The banding patterns are quantified from photographs of full-depth sections of the ice, and examples are presented from the Chukchi Sea and Elson Lagoon. Statistics on band spacing are presented, and the growth records for three seasons are employed to estimate their time of formation. These data provide insight into the periodicity of the underlying phenomena. Micrographs are used to examine the microstructural variations associated with various banding features and to quantify the geometry of the constituent brine inclusions associated with high- and low-porosity bands. The micrography revealed that the area fraction of brine inclusions varied by a factor of nearly 3 through the more pronounced high- and low-porosity bands. Vertical micrographs obtained shortly after the materials' removal from the ice sheet showed that significantly larger inclusions form abruptly at the start of the high-porosity bands and frequently terminate abruptly at the end of the band. Crystallographic observations indicated that the high-porosity bands supported the nucleation and growth of crystals having substantially different orientations from the very well aligned columnar structure that characterized the bulk of the sheet.

Investigation of plasma dynamics during the growth of amorphous titanium dioxide thin films

NASA Astrophysics Data System (ADS)

Kim, Jin-Soo; Jee, Hyeok; Yu, Young-Hun; Seo, Hye-Won

2018-06-01

We have grown amorphous titanium dioxide thin films by reactive DC sputtering method using a different argon/oxygen partial pressure at a room temperature. The plasma dynamics of the process, reactive and sputtered gas particles was investigated via optical emission spectroscopy. We then studied the correlations between the plasma states and the structural/optical properties of the films. The growth rate and morphology of the titanium dioxide thin films turned out to be contingent with the population and the energy profile of Ar, O, and TiO plasma. In particular, the films grown under energetic TiO plasma have shown a direct band-to-band transition with an optical energy band gap up to ∼4.2 eV.

Broad emission band of Yb3+ in the nonlinear Nb:RbTiOPO4 crystal: origin and applications.

PubMed

Carvajal, J J; Ciatto, G; Mateos, X; Schmidt, A; Griebner, U; Petrov, V; Boulon, G; Brenier, A; Peña, A; Pujol, M C; Aguiló, M; Díaz, F

2010-03-29

By means of micro-structural and optical characterization of the Yb:Nb:RbTiOPO(4) crystal, we demonstrated that the broad emission band of Yb(3+) in these crystals is due to the large splitting of the ytterbium ground state only, and not to a complex multisite occupation by the ytterbium ions in the crystals. We used this broad emission band to demonstrate wide laser tuning range and generation of femtosecond laser pulses. Passive mode-locked laser operation has been realized by using a semiconductor saturable absorber mirror, generating ultra short laser pulses of 155 fs, which were very stable in time, under Ti:sapphire laser pumping at 1053 nm.

Carbon nanohorns under cold compression to 40 GPa: Raman scattering and X-ray diffraction experiments

NASA Astrophysics Data System (ADS)

Li, Bo; Nan, Yanli; Zhao, Xiang; Song, Xiaolong; Li, Haining; Wu, Jie; Su, Lei

2017-11-01

We report a high-pressure behavior of carbon nanohorns (CNHs) to 40 GPa at ambient temperature by in situ Raman spectroscopy and synchrotron radiation x-ray diffraction (XRD) in a diamond anvil cell. In Raman measurement, multiple structural transitions are observed. In particular, an additional band at ˜1540 cm-1 indicative of sp3 bonding is shown above 35 GPa, but it reverses upon releasing pressure, implying the formation of a metastable carbon phase having both sp2 and sp3 bonds. Raman frequencies of all bands (G, 2D, D + G, and 2D') are dependent upon pressure with respective pressure coefficients, among which the value for the G band is as small as ˜2.65 cm-1 GPa-1 above 10 GPa, showing a superior high-pressure structural stability. Analysis based on mode Grüneisen parameter demonstrates the similarity of high-pressure behavior between CNHs and single-walled carbon nanotubes. Furthermore, the bulk modulus and Grüneisen parameter for the G band of CNHs are calculated to be ˜33.3 GPa and 0.1, respectively. In addition, XRD data demonstrate that the structure of post-graphite phase derives from surface nanohorns. Based on topological defects within conical graphene lattice, a reasonable transformation route from nanohorns to the post-graphite phase is proposed.

Photoluminescence studies of a perceived white light emission from a monolithic InGaN/GaN quantum well structure

PubMed Central

Ben Sedrine, N.; Esteves, T. C.; Rodrigues, J.; Rino, L.; Correia, M. R.; Sequeira, M. C.; Neves, A. J.; Alves, E.; Bockowski, M.; Edwards, P. R.; O’Donnell, K. P.; Lorenz, K.; Monteiro, T.

2015-01-01

In this work we demonstrate by photoluminescence studies white light emission from a monolithic InGaN/GaN single quantum well structure grown by metal organic chemical vapour deposition. As-grown and thermally annealed samples at high temperature (1000 °C, 1100 °C and 1200 °C) and high pressure (1.1 GPa) were analysed by spectroscopic techniques, and the annealing effect on the photoluminescence is deeply explored. Under laser excitation of 3.8 eV at room temperature, the as-grown structure exhibits two main emission bands: a yellow band peaked at 2.14 eV and a blue band peaked at 2.8 eV resulting in white light perception. Interestingly, the stability of the white light is preserved after annealing at the lowest temperature (1000 °C), but suppressed for higher temperatures due to a deterioration of the blue quantum well emission. Moreover, the control of the yellow/blue bands intensity ratio, responsible for the white colour coordinate temperatures, could be achieved after annealing at 1000 °C. The room temperature white emission is studied as a function of incident power density, and the correlated colour temperature values are found to be in the warm white range: 3260–4000 K. PMID:26336921

First-principles calculation of the structure and electronic properties of Fe-substituted Bi2Ti2O7

NASA Astrophysics Data System (ADS)

Huang, Jin-Dou; Zhang, Zhenyi; Lin, Feng; Dong, Bin

2017-12-01

We performed first-principles calculations to investigate the formation energy, geometry structure, and electronic property of Fe-doped Bi2Ti2O7 systems with different Fe doping content. The calculated formation energies indicate that the substitutional configurations of Fe-doping Bi2Ti2O7 are easy to obtain under O-rich growth condition, but their thermodynamic stability decreases with the increase of Fe content. The calculated spin-resolved density of states and band structures indicate that the introduction of Fe into Bi2Ti2O7 brings high spin polarization. The spin-down impurity levels in Fe x Bi2-x Ti2O7 and spin-up impurity levels in Fe x Bi2Ti2-x O7 systems locate in the bottom of conduction band and narrow the band gap significantly, thus leading to the absorption of visible light. Interestingly, the impurity states in Fe x Bi2-x Ti2O7 are the efficient separation center of photogenerated electron and hole, and less affected by Fe doping content, in comparison, the levels of impurity band in Fe x Bi2Ti2-x O7 systems are largely effected by the Fe doping content, and high Fe doping content is the key factor to improve the separating rate of photogenerated electron and hole.

Metal-like Band Structures of Ultrathin Si {111} and {112} Surface Layers Revealed through Density Functional Theory Calculations.

PubMed

Tan, Chih-Shan; Huang, Michael H

2017-09-04

Density functional theory calculations have been performed on Si (100), (110), (111), and (112) planes with tunable number of planes for evaluation of their band structures and density of states profiles. The purpose is to see whether silicon can exhibit facet-dependent properties derived from the presence of a thin surface layer having different band structures. No changes have been observed for single to multiple layers of Si (100) and (110) planes with a consistent band gap between the valence band and the conduction band. However, for 1, 2, 4, and 5 Si (111) and (112) planes, metal-like band structures were obtained with continuous density of states going from the valence band to the conduction band. For 3, 6, and more Si (111) planes, as well as 3 and 6 Si (112) planes, the same band structure as that seen for Si (100) and (110) planes has been obtained. Thus, beyond a layer thickness of five Si (111) planes at ≈1.6 nm, normal semiconductor behavior can be expected. The emergence of metal-like band structures for the Si (111) and (112) planes are related to variation in Si-Si bond length and bond distortion plus 3s and 3p orbital electron contributions in the band structure. This work predicts possession of facet-dependent electrical properties of silicon with consequences in FinFET transistor design. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Optical properties of II-VI structures for solar energy utilization

NASA Astrophysics Data System (ADS)

Schrier, Joshua; Demchenko, Denis; Wang, Lin-Wang

2007-03-01

Although II-VI semiconductor materials are abundant, stable, and have direct band gaps, the band gaps are too large for optimal photovoltaic efficiency. However, staggered band alignments of pairs of these materials, and also the formation of intermediate impurity levels in the band gap (which has been demonstrated to increase the efficiency as compared to both single-junction devices), could be utilized to improve the suitability of these materials for solar energy utilization. Previous theoretical studies of these materials are limited, due to the well-known band gap underestimation by density-functional theory. To calculate the absorption spectra, we utilize a band-corrected planewave pseudopotential approach, which gives agreements of within 0.1 eV of the bulk optical gaps values. In this talk, I will present our work on predicting the optical properties of ZnO/ZnS and ZnO/ZnTe heterostructures, nanostructures, and alloys. This work was supported by U.S. Department of Energy under Contract No.DE-AC02-05CH11231 and used the resources of the National Energy Research Scientific Computing Center.

Mechanical control of the electro-optical properties of monolayer and bilayer BC3 by applying the in-plane biaxial strain

NASA Astrophysics Data System (ADS)

Behzad, Somayeh

2017-11-01

Recently, a new two-dimensional (2D) material, the 2D BC3 crystal, has been synthesized. Here, the mechanical control of the electro-optical properties of monolayer and bilayer BC3 by applying the biaxial strain is investigated. The electronic structure calculations showed that the strain-free monolayer and bilayer BC3 are indirect band-gap semiconductors with band gap of 0.62 and 0.29 eV, respectively, where the conduction band minimum (CBM) is at the M point whereas the valence band maximum (VBM) is at the Γ point. The doubly degenerated bands in the monolayer BC3 are splitted in the bilayer BC3 due to the interlayer interactions. Both monolayer and bilayer BC3 remain indirect gap semiconductor under biaxial tensile strain and their band gaps increases with strain. On the other hand, by increasing the magnitude of tensile strain, the optical spectra shift to the lower energies and the static dielectric constant increases. These findings suggest the potential of strain-engineered 2D BC3 in electronic and optoelectronic device applications.

Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions.

PubMed

Dixit, H; Lamoen, D; Partoens, B

2013-01-23

CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass.

Electronic structure investigation of MoS2 and MoSe2 using angle-resolved photoemission spectroscopy and ab initio band structure studies.

PubMed

Mahatha, S K; Patel, K D; Menon, Krishnakumar S R

2012-11-28

Angle-resolved photoemission spectroscopy (ARPES) and ab initio band structure calculations have been used to study the detailed valence band structure of molybdenite, MoS(2) and MoSe(2). The experimental band structure obtained from ARPES has been found to be in good agreement with the theoretical calculations performed using the linear augmented plane wave (LAPW) method. In going from MoS(2) to MoSe(2), the dispersion of the valence bands decreases along both k(parallel) and k(perpendicular), revealing the increased two-dimensional character which is attributed to the increasing interlayer distance or c/a ratio in these compounds. The width of the valence band and the band gap are also found to decrease, whereas the valence band maxima shift towards the higher binding energy from MoS(2) to MoSe(2).

Electronic band structure of LaCoO3/Y/Mn compounds

NASA Astrophysics Data System (ADS)

Rahnamaye Aliabad, H. A.; Hesam, V.; Ahmad, Iftikhar; Khan, Imad

2013-02-01

Spin polarization effects on electronic properties of pure LaCoO3 and doped compounds (La0.5Y0.5CoO3, LaCo0.5Mn0.5O3) in the rhombohedral phase have been studied. We have employed the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA+U) under density functional theory (DFT). The calculated band structures along with total as well as partial densities of states reveal that Y and Mn impurities have a significant effect on the structural and electronic properties of LaCoO3. It is found that Mn alters insulating behavior of this compound to the half metallic for spin up state. Obtained results show that the magnetic moment for the Co-3d state is near 3.12μB in LaCoO3 compound which increases and decreases with addition of Y and Mn dopants respectively.

Metastable modular metastructures for on-demand reconfiguration of band structures and nonreciprocal wave propagation

NASA Astrophysics Data System (ADS)

Wu, Z.; Zheng, Y.; Wang, K. W.

2018-02-01

We present an approach to achieve adaptable band structures and nonreciprocal wave propagation by exploring and exploiting the concept of metastable modular metastructures. Through studying the dynamics of wave propagation in a chain composed of finite metastable modules, we provide experimental and analytical results on nonreciprocal wave propagation and unveil the underlying mechanisms that facilitate such unidirectional energy transmission. In addition, we demonstrate that via transitioning among the numerous metastable states, the proposed metastructure is endowed with a large number of bandgap reconfiguration possibilities. As a result, we illustrate that unprecedented adaptable nonreciprocal wave propagation can be realized using the metastable modular metastructure. Overall, this research elucidates the rich dynamics attainable through the combinations of periodicity, nonlinearity, spatial asymmetry, and metastability and creates a class of adaptive structural and material systems capable of realizing tunable bandgaps and nonreciprocal wave transmissions.

Decoupling of epitaxial graphene via gold intercalation probed by dispersive Raman spectroscopy

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

Pillai, P. B., E-mail: p.pillai@sheffield.ac.uk, E-mail: m.desouza@sheffield.ac.uk; DeSouza, M., E-mail: p.pillai@sheffield.ac.uk, E-mail: m.desouza@sheffield.ac.uk; Narula, R.

Signatures of a superlattice structure composed of a quasi periodic arrangement of atomic gold clusters below an epitaxied graphene (EG) layer are examined using dispersive Raman spectroscopy. The gold-graphene system exhibits a laser excitation energy dependant red shift of the 2D mode as compared to pristine epitaxial graphene. The phonon dispersions in both the systems are mapped using the experimentally observed Raman signatures and a third-nearest neighbour tight binding electronic band structure model. Our results reveal that the observed excitation dependent Raman red shift in gold EG primarily arise from the modifications of the phonon dispersion in gold-graphene and showsmore » that the extent of decoupling of graphene from the underlying SiC substrate can be monitored from the dispersive nature of the Raman 2D modes. The intercalated gold atoms restore the phonon band structure of epitaxial graphene towards free standing graphene.« less

Computational investigations of the band structure, and thermodynamic and optical features of thorium-based oxide ThGeO4 using the full-potential linearized augmented plane-wave plus local orbital approach

NASA Astrophysics Data System (ADS)

Chiker, F.; Khachai, H.; Mathieu, C.; Bin-Omran, S.; Kada, Belkacem; Sun, Xiao-Wei; Sandeep; Rai, D. P.; Khenata, R.

2018-05-01

In this study, first-principles investigations were performed using the full-potential linearized augmented plane-wave method of the structural and optoelectronic properties of thorium germinate (ThGeO4), a high-K dielectric material. Under ambient conditions, the structural properties calculated for ThGeO4 in the zircon phase were in excellent agreement with the available experimental data. Furthermore, using the modified Becke -Johnson correction method, the calculated band gaps and optical constants accurately described this compound. Finally, the thermal properties were predicted over a temperature range of 0-700 K and pressures up to 11 GPa using the quasi-harmonic Debye model, where the variations in the heat capacity, primitive cell volume, and thermal expansion coefficients were determined successfully.

Exploring the Structure and Evolution of the Universe: Multi-Band Profiles of the Known Gamma-Ray Pulsars

NASA Technical Reports Server (NTRS)

1998-01-01

As summarized in this pamphlet, some of the far-reaching underlying issues to be addressed include: What is the origin of the universe and its destiny; Why is the universe lumpy; How did the known structures of the universe evolve; How do galaxies evolve; How do massive black holes grow; How did the elemental composition of the universe evolve; What is the structure and behavior of matter in the extreme; and Is Einstein's general relativity theory right.

Novel chromium doped perovskites A2ZnTiO6 (A = Pr, Gd): Synthesis, crystal structure and photocatalytic activity under simulated solar light irradiation

NASA Astrophysics Data System (ADS)

Zhu, Hekai; Fang, Minghao; Huang, Zhaohui; Liu, Yan'gai; Chen, Kai; Guan, Ming; Tang, Chao; Zhang, Lina; Wang, Meng

2017-01-01

Double perovskite related oxides A2ZnTiO6 (A = Pr, Gd) have been successfully synthesized by solid state reaction and investigated as photocatalysts for the first time. The two layered titanates mainly demonstrate absorbances under UV irradiation, except for several sharp absorption bands above 400 nm for Pr2ZnTiO6. Therefore, a series of photocatalysts by doping A2ZnTiO6 (A = Pr, Gd) with Cr have been developed in the hope to improve their absorption in the visible light region. The successful incorporation of Cr was detected by XRD and XPS, and the prepared samples have also been characteriazed by SEM, UV-vis DRS and PL. The characterization results suggested that Cr was present mainly in the form of Cr3+, with only a small amount of Cr6+ species. It served as an efficient dopant for the extension of visible light absorbance and improved photocatalytic activities under solar light irradiation. For both Pr2ZnTiO6 and Gd2ZnTiO6, the valence band (VB) was composed of hybridized states of the Zn 3d, O 2p and the conduction band (CB) has major contribution from Zn 4s, Ti 3d orbitals. For Cr doped samples, the newly formed spin-polarized valence band in the middle of the band gap that primarily arises from Cr 3d orbitals was responsible for the improved optical and photocatalytic properties.

Band structure of an electron in a kind of periodic potentials with singularities

NASA Astrophysics Data System (ADS)

Hai, Kuo; Yu, Ning; Jia, Jiangping

2018-06-01

Noninteracting electrons in some crystals may experience periodic potentials with singularities and the governing Schrödinger equation cannot be defined at the singular points. The band structure of a single electron in such a one-dimensional crystal has been calculated by using an equivalent integral form of the Schrödinger equation. Both the perturbed and exact solutions are constructed respectively for the cases of a general singular weak-periodic system and its an exactly solvable version, Kronig-Penney model. Any one of them leads to a special band structure of the energy-dependent parameter, which results in an effective correction to the previous energy-band structure and gives a new explanation for forming the band structure. The used method and obtained results could be a valuable aid in the study of energy bands in solid-state physics, and the new explanation may trigger investigation to different physical mechanism of electron band structures.

Magnetic quantization in monolayer bismuthene

NASA Astrophysics Data System (ADS)

Chen, Szu-Chao; Chiu, Chih-Wei; Lin, Hui-Chi; Lin, Ming-Fa

The magnetic quantization in monolayer bismuthene is investigated by the generalized tight-binding model. The quite large Hamiltonian matrix is built from the tight-binding functions of the various sublattices, atomic orbitals and spin states. Due to the strong spin orbital coupling and sp3 bonding, monolayer bismuthene has the diverse low-lying energy bands such as the parabolic, linear and oscillating energy bands. The main features of band structures are further reflected in the rich magnetic quantization. Under a uniform perpendicular magnetic field (Bz) , three groups of Landau levels (LLs) with distinct features are revealed near the Fermi level. Their Bz-dependent energy spectra display the linear, square-root and non-monotonous dependences, respectively. These LLs are dominated by the combinations of the 6pz orbital and (6px,6py) orbitals as a result of strong sp3 bonding. Specifically, the LL anti-crossings only occur between LLs originating from the oscillating energy band.

Electro-optical properties of zigzag and armchair boron nitride nanotubes under a transverse electric field: Tight binding calculations

NASA Astrophysics Data System (ADS)

Chegel, Raad; Behzad, Somayeh

2012-02-01

The electro-optical properties of zigzag and armchair BNNTs in a uniform transverse electric field are investigated within tight binding approximation. It is found that the electric field modifies the band structure and splits band degeneracy where these effects reflect in the DOS and JDOS spectra. A decrease in the band gap, as a function of the electric field, is observed. This gap reduction increases with the diameter and it is independent of chirality. An analytic function to estimate the electric field needed for band gap closing is proposed which is in good agreement with DFT results. In additional, we show that the larger diameter tubes are more sensitive than small ones. Number and position of peaks in DOS and JDOS spectra for armchair and zigzag tubes with similar radius are dependent on electric field strength.

Design of Quad-Band Terahertz Metamaterial Absorber Using a Perforated Rectangular Resonator for Sensing Applications.

PubMed

Xie, Qin; Dong, Guangxi; Wang, Ben-Xin; Huang, Wei-Qing

2018-05-08

Quad-band terahertz absorber with single-sized metamaterial design formed by a perforated rectangular resonator on a gold substrate with a dielectric gap in between is investigated. The designed metamaterial structure enables four absorption peaks, of which the first three peaks have large absorption coefficient while the last peak possesses a high Q (quality factor) value of 98.33. The underlying physical mechanisms of these peaks are explored; it is found that their near-field distributions are different. Moreover, the figure of merit (FOM) of the last absorption peak can reach 101.67, which is much higher than that of the first three absorption modes and even absorption bands of other works operated in the terahertz frequency. The designed device with multiple-band absorption and high FOM could provide numerous potential applications in terahertz technology-related fields.

Design of Quad-Band Terahertz Metamaterial Absorber Using a Perforated Rectangular Resonator for Sensing Applications

NASA Astrophysics Data System (ADS)

Xie, Qin; Dong, Guangxi; Wang, Ben-Xin; Huang, Wei-Qing

2018-05-01

Quad-band terahertz absorber with single-sized metamaterial design formed by a perforated rectangular resonator on a gold substrate with a dielectric gap in between is investigated. The designed metamaterial structure enables four absorption peaks, of which the first three peaks have large absorption coefficient while the last peak possesses a high Q (quality factor) value of 98.33. The underlying physical mechanisms of these peaks are explored; it is found that their near-field distributions are different. Moreover, the figure of merit (FOM) of the last absorption peak can reach 101.67, which is much higher than that of the first three absorption modes and even absorption bands of other works operated in the terahertz frequency. The designed device with multiple-band absorption and high FOM could provide numerous potential applications in terahertz technology-related fields.

Nanocomposites of AgInZnS and graphene nanosheets as efficient photocatalysts for hydrogen evolution

NASA Astrophysics Data System (ADS)

Tang, Xiaosheng; Chen, Weiwei; Zu, Zhiqiang; Zang, Zhigang; Deng, Ming; Zhu, Tao; Sun, Kuan; Sun, Lidong; Xue, Junmin

2015-11-01

In this study, AgInZnS-reduced graphene (AIZS-rGO) nanocomposites with tunable band gap absorption and large specific surface area were synthesized by a simple hydrothermal route, which showed highly efficient photocatalytic hydrogen evolution under visible-light irradiation. The relationships between their crystal structures, morphology, surface chemical states and photocatalytic activity have been explored in detail. Importantly, the AIZS-rGO nanocomposites with 0.02 wt% of graphene exhibited the highest hydrogen production rate of 1.871 mmol h-1 g-1, which was nearly 2 times the hydrogen production rate when using pure AIZS nanoparticles as the photocatalyst. This high photocatalytic H2-production activity was attributed predominantly to the incorporation of graphene sheets, which demonstrated an obvious influence on the structure and optical properties of the AIZS nanoparticles. In the AIZS-rGO nanocomposites, graphene could not only serve as an effective supporting layer but also is a recombination center for conduction band electrons and valence band holes. It is believed that this kind of graphene-based material would attract much attention as a promising photocatalyst with a high efficiency and a low cost for photocatalytic H2 evolution and facilitates their application in the environmental protection field.In this study, AgInZnS-reduced graphene (AIZS-rGO) nanocomposites with tunable band gap absorption and large specific surface area were synthesized by a simple hydrothermal route, which showed highly efficient photocatalytic hydrogen evolution under visible-light irradiation. The relationships between their crystal structures, morphology, surface chemical states and photocatalytic activity have been explored in detail. Importantly, the AIZS-rGO nanocomposites with 0.02 wt% of graphene exhibited the highest hydrogen production rate of 1.871 mmol h-1 g-1, which was nearly 2 times the hydrogen production rate when using pure AIZS nanoparticles as the photocatalyst. This high photocatalytic H2-production activity was attributed predominantly to the incorporation of graphene sheets, which demonstrated an obvious influence on the structure and optical properties of the AIZS nanoparticles. In the AIZS-rGO nanocomposites, graphene could not only serve as an effective supporting layer but also is a recombination center for conduction band electrons and valence band holes. It is believed that this kind of graphene-based material would attract much attention as a promising photocatalyst with a high efficiency and a low cost for photocatalytic H2 evolution and facilitates their application in the environmental protection field. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr05145b

New quaternary thallium indium germanium selenide TlInGe2Se6: Crystal and electronic structure

NASA Astrophysics Data System (ADS)

Khyzhun, O. Y.; Parasyuk, O. V.; Tsisar, O. V.; Piskach, L. V.; Myronchuk, G. L.; Levytskyy, V. O.; Babizhetskyy, V. S.

2017-10-01

Crystal structure of a novel quaternary thallium indium germanium selenide TlInGe2Se6 was investigated by means of powder X-ray diffraction method. It was determined that the compound crystallizes in the trigonal space group R3 with the unit cell parameters a = 10.1798(2) Å, c = 9.2872(3) Å. The relationship with similar structures was discussed. The as-synthesized TlInGe2Se6 ingot was tested with X-ray photoelectron spectroscopy (XPS) and X-ray emission spectroscopy (XES). In particular, the XPS valence-band and core-level spectra were recorded for initial and Ar+ ion-bombarded surfaces of the sample under consideration. The XPS data allow for statement that the TlInGe2Se6 surface is rigid with respect to Ar+ ion-bombardment. Particularly, Ar+ ion-bombardment (3.0 keV, 5 min duration, ion current density fixed at 14 μA/cm2) did not cause substantial modifications of stoichiometry in topmost surface layers. Furthermore, comparison on a common energy scale of the XES Se Kβ2 and Ge Kβ2 bands and the XPS valence-band spectrum reveals that the principal contributions of the Se 4p and Ge 4p states occur in the upper and central portions of the valence band of TlInGe2Se6, respectively, with also their substantial contributions in other portions of the band. The bandgap energy of TlInGe2Se6 at the level of αg=103 cm-1 is equal to 2.38 eV at room temperature.

Band structures in fractal grading porous phononic crystals

NASA Astrophysics Data System (ADS)

Wang, Kai; Liu, Ying; Liang, Tianshu; Wang, Bin

2018-05-01

In this paper, a new grading porous structure is introduced based on a Sierpinski triangle routine, and wave propagation in this fractal grading porous phononic crystal is investigated. The influences of fractal hierarchy and porosity on the band structures in fractal graidng porous phononic crystals are clarified. Vibration modes of unit cell at absolute band gap edges are given to manifest formation mechanism of absolute band gaps. The results show that absolute band gaps are easy to form in fractal structures comparatively to the normal ones with the same porosity. Structures with higher fractal hierarchies benefit multiple wider absolute band gaps. This work provides useful guidance in design of fractal porous phononic crystals.

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals.

PubMed

Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo

2015-12-28

We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H(+)/H2 level defining the standard hydrogen electrode, the OH(-)/OH(∗) level corresponding to the oxidation of the hydroxyl ion, and the H2O/OH(∗) level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band-edge positions, and redox levels in overall good agreement with experiment.

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

NASA Astrophysics Data System (ADS)

Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo

2015-12-01

We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H+/H2 level defining the standard hydrogen electrode, the OH-/OH∗ level corresponding to the oxidation of the hydroxyl ion, and the H2O/OH∗ level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band-edge positions, and redox levels in overall good agreement with experiment.

Strengthening of stable Cr-Ni austenitic stainless steel under thermomechanical treatments

NASA Astrophysics Data System (ADS)

Akkuzin, S. A.; Litovchenko, I. Yu.; Tyumentsev, A. N.

2017-12-01

The features of microstructure and mechanical properties of stable austenitic steel after thermomechanical treatment consisted of low-temperature deformation, deformation in the temperature range T = 273-873 K, and subsequent annealing were investigated. It is shown that under such treatment direct (γ → α')- and reverse (α'→γ)-martensitic transformations occur in the steel. As a result of the thermomechanical treatment submicrocrystalline structural states with high density of micro- and nanotwins and localized deformation bands are formed. The strength of the steel in these structural states is several times higher than that in the initial state.

Beyond Radar Backscatter: Estimating Forest Structure and Biomass with Radar Interferometry and Lidar Remote Sensing

NASA Astrophysics Data System (ADS)

Lavalle, M.; Ahmed, R.

2014-12-01

Mapping forest structure and aboveground biomass globally is a major challenge that the remote sensing community has been facing for decades. Radar backscatter is sensitive to biomass only up to a certain amount (about 150 tons/ha at L-band and 300 tons/ha at P-band), whereas lidar remote sensing is strongly limited by poor spatial coverage. In recent years radar interferometry, including its extension to polarimetric radar interferometry (PolInSAR), has emerged as a new technique to overcome the limitations of radar backscatter. The idea of PolInSAR is to use jointly interferometric and polarimetric radar techniques to separate different scattering mechanisms and retrieve the vertical structure of forests. The advantage is to map ecosystem structure continuously over large areas and independently of cloud coverage. Experiments have shown that forest height - an important proxy for biomass - can be estimated using PolInSAR with accuracy between 15% and 20% at plot level. At AGU we will review the state-of-art of repeat-pass PolInSAR for biomass mapping, including its potential and limitations, and discuss how merging lidar data with PolInSAR data can be beneficial not only for product cross-validation but also for achieving better estimation of ecosystem properties over large areas. In particular, lidar data are expected to aid the inversion of PolInSAR models by providing (1) better identification of ground under the canopy, (2) approximate information of canopy structure in limited areas, and (3) maximum tree height useful for mapping PolInSAR temporal decorrelation. We will show our tree height and biomass maps using PolInSAR L-band JPL/UAVSAR data collected in tropical and temperate forests, and P-band ONERA/TROPISAR data acquired in French Guiana. LVIS lidar data will be used, as well as SRTM data, field measurements and inventory data to support our study. The use of two different radar frequencies and repeat-pass JPL UAVSAR data will offer also the opportunity to compare our results with the new airborne P-band ECOSAR and L-band DBSAR instruments developed at the NASA Goddard Space Flight Center.

Pressure effects on band structures in dense lithium

NASA Astrophysics Data System (ADS)

Goto, Naoyuki; Nagara, Hitose

2012-07-01

We studied the change of the band structures in some structures of Li predicted at high pressures, using GGA and GW calculations. The width of the 1s band coming from the 1s electron of Li shows broadening by the pressurization, which is the normal behavior of bands at high pressure. The width of the band just below the Fermi level decreases by the pressurization, which is an opposite behavior to the normal bands. The character of this narrowing band is mostly p-like with a little s-like portion. The band gaps in some structures are really observed even by the GGA calculations. The gaps by the GW calculations increase to about 1.5 times the GGA values. Generally the one-shot GW calculation (diagonal only calculations) gives more reliable values than the GGA, but it may fail to predict band gaps for the case where band dispersion shows complex crossing near the Fermi level. There remains some structures for which GW calculations with off-diagonal elements taken into account are needed to identify the phase to be metallic or semiconducting.

Raman Spectrum of Er-Y-codoped ZrO2 and Fluorescence Properties of Er3+

NASA Astrophysics Data System (ADS)

He, Jun; Luo, Meng-fei; Jin, Ling-yun; He, Mai; Fang, Ping; Xie, Yun-long

2007-02-01

Er-Y-codoped ZrO2 mixed oxides with monoclinic, tetragonal and cubic structures were prepared by a sol-gel method. The crystal structure of ZrO2 matrix and the effect of the ZrO2 phases on the fluorescence properties of Er3+ were studied using Raman spectroscopy. The results indicated that the fluorescence properties of Er3+ depend on its local ZrO2 crystal structures. As ZrO2 matrix transferred from monoclinic to tetragonal and cubic phase, the Raman and fluorescence bands of Er3+ decreased in intensities and tended to form a single peak. With 632.8 nm excitation, the bands between 640 and 680 nm were attributed to the fluorescence of Er3+ in the ZrO2 environment. However, only the fluorescence was observed and no Raman spectra were seen under 514.5 nm excitation, while only Raman spectra were observed under 325 nm excitation. UV Raman spectroscopy was found to be more sensitive in the surface region while the information provided by XRD mainly came from the bulk. The phase with lower symmetry forms more easily on the surface than in the bulk.

Ab Initio Study of Electronic Excitation Effects on SrTiO 3

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

Zhao, Shijun; Zhang, Yanwen; Weber, William J.

Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO 3 (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronicmore » excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.« less

Ab Initio Study of Electronic Excitation Effects on SrTiO 3

DOE PAGES

Zhao, Shijun; Zhang, Yanwen; Weber, William J.

2017-11-14

Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO 3 (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronicmore » excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.« less

Continuous-wave mid-infrared photonic crystal light emitters at room temperature

NASA Astrophysics Data System (ADS)

Weng, Binbin; Qiu, Jijun; Shi, Zhisheng

2017-01-01

Mid-infrared photonic crystal enhanced lead-salt light emitters operating under continuous-wave mode at room temperature were investigated in this work. For the device, an active region consisting of 9 pairs of PbSe/Pb0.96Sr0.04Se quantum wells was grown by molecular beam epitaxy method on top of a Si(111) substrate which was initially dry-etched with a two-dimensional photonic crystal structure in a pattern of hexagonal holes. Because of the photonic crystal structure, an optical band gap between 3.49 and 3.58 µm was formed, which matched with the light emission spectrum of the quantum wells at room temperature. As a result, under optical pumping, using a near-infrared continuous-wave semiconductor laser, the device exhibited strong photonic crystal band-edge mode emissions and delivered over 26.5 times higher emission efficiency compared to the one without photonic crystal structure. The output power obtained was up to 7.68 mW (the corresponding power density was 363 mW/cm2), and a maximum quantum efficiency reached to 1.2%. Such photonic crystal emitters can be used as promising light sources for novel miniaturized gas-sensing systems.

Superconductivity in SnO: a nonmagnetic analog to Fe-based superconductors?

PubMed

Forthaus, M K; Sengupta, K; Heyer, O; Christensen, N E; Svane, A; Syassen, K; Khomskii, D I; Lorenz, T; Abd-Elmeguid, M M

2010-10-08

We discovered that under pressure SnO with α-PbO structure, the same structure as in many Fe-based superconductors, e.g., β-FeSe, undergoes a transition to a superconducting state for p≳6 GPa with a maximum Tc of 1.4 K at p=9.3 GPa. The pressure dependence of Tc reveals a domelike shape and superconductivity disappears for p≳16 GPa. It is further shown from band structure calculations that SnO under pressure exhibits a Fermi surface topology similar to that reported for some Fe-based superconductors and that the nesting between the hole and electron pockets correlates with the change of Tc as a function of pressure.

Electronic compressibility of bilayer graphene

NASA Astrophysics Data System (ADS)

Henriksen, Erik

2011-03-01

We have recently measured the electronic compressibility of bilayer graphene, allowing exploration of the thermodynamic density of states as a function of applied electric and magnetic fields. Utilizing dual-gated field-effect devices, we can independently vary both the carrier density and the size of the tunable band gap. An oscillating voltage applied to a back gate generates corresponding signals in the top gate via electric fields lines which penetrate the graphene, thereby allowing a direct measurement of the inverse compressibility, K-1 , of the bilayer. We have mapped K-1 , which is proportional to the inverse density of states, as a function of the top and back gate voltages in zero and finite magnetic field. A sharp increase in K-1 near zero density is observed with increasing electric field strength, signaling the controlled opening of a band gap. At high magnetic fields, broad Landau level (LL) oscillations are observed, directly revealing the doubled degeneracy of the lowest LL and allowing for a determination of the disorder broadening of the levels. We compare our results to tight-binding calculations of the bilayer band structure, and to recent theoretical studies of the compressibility of bilayer graphene. Together, these clearly illustrate the unusual hyperbolic nature of the low energy band structure, reveal a sizeable electron-hole asymmetry, and suggest that many-body interactions play only a small role in bilayer-on-substrate devices. This work is a collaboration with J. P. Eisenstein of Caltech, and is supported by the NSF under Grant No. DMR-0552270 and the DOE under Grant No. DE-FG03-99ER45766.

Photocatalytic hydrogen production from water-methanol mixtures using N-doped Sr2Nb2O7 under visible light irradiation: effects of catalyst structure.

PubMed

Ji, Sang Min; Borse, Pramod H; Kim, Hyun Gyu; Hwang, Dong Won; Jang, Jum Suk; Bae, Sang Won; Lee, Jae Sung

2005-03-21

Nitrogen-doped perovskite type materials, Sr2Nb2O7-xNx (0, 1.5 < x < 2.8), have been studied as visible light-active photocatalysts for hydrogen production from methanol-water mixtures. Nitrogen doping in Sr2Nb2O7 red-shifted the light absorption edge into the visible light range and induced visible light photocatalytic activity. There existed an optimum amount of nitrogen doping that showed the maximum rate of hydrogen production. Among the potential variables that might cause this activity variation, the crystal structure appeared to be the most important. Thus, as the extent of N-doping increased, the original orthorhombic structure of the layered perovskite was transformed into an unlayered cubic oxynitride structure. The most active catalytic phase was an intermediate phase still maintaining the original layered perovskite structure, but with a part of its oxygen replaced by nitrogen and oxygen vacancy to adjust the charge difference between oxygen and doped nitrogen. These experimental observations were explained by density functional theory calculations. Thus, in Sr2Nb2O7-xNx, N2p orbital was the main contributor to the top of the valence band, causing band gap narrowing while the bottom of conduction band due to Nb 4d orbital remained almost unchanged.

Anatomic and Histological Investigation of the Anterolateral Capsular Complex in the Fetal Knee.

PubMed

Sabzevari, Soheil; Rahnemai-Azar, Amir Ata; Albers, Marcio; Linde, Monica; Smolinski, Patrick; Fu, Freddie H

2017-05-01

There is currently disagreement with regard to the presence of a distinct ligament in the anterolateral capsular complex of the knee and its role in the pivot-shift mechanism and rotatory laxity of the knee. To investigate the anatomic and histological properties of the anterolateral capsular complex of the fetal knee to determine whether there exists a distinct ligamentous structure running from the lateral femoral epicondyle inserting into the anterolateral tibia. Descriptive laboratory study. Twenty-one unpaired, fresh fetal lower limbs, gestational age 18 to 22 weeks, were used for anatomic investigation. Two experienced orthopaedic surgeons performed the anatomic dissection using loupes (magnification ×3.5). Attention was focused on the anterolateral and lateral structures of the knee. After the skin and superficial fascia were removed, the iliotibial band was carefully separated from underlying structures. The anterolateral capsule was then examined under internal and external rotation and varus-valgus manual loading and at different knee flexion angles for the presence of any ligamentous structures. Eight additional unpaired, fetal lower limbs, gestational age 11 to 23 weeks, were used for histological analysis. This study was not able to prove the presence of a distinct capsular or extracapsular ligamentous structure in the anterolateral capsular complex area. The presence of the fibular collateral ligament, a distal attachment of the biceps femoris, the entire lateral capsule, the iliotibial band, and the popliteus tendon in the anterolateral and lateral area of the knee was confirmed in all the samples. Histological analysis of the anterolateral capsule revealed a loose, hypocellular connective tissue with less organized collagen fibers compared with ligament and tendinous structures. The main finding of this study was that the presence of a distinct ligamentous structure in the anterolateral complex is not supported from a developmental point of view, while all other anatomic structures were present. The inability to prove the existence of a distinct ligamentous structure, called the anterolateral ligament, in the anterolateral knee capsule may indicate that the other components of the anterolateral complex, such as the lateral capsule, the iliotibial band, and its capsule-osseous layer, are more important for knee rotatory stability.

Controlled modification of resonant tunneling in metal-insulator-insulator-metal structures

NASA Astrophysics Data System (ADS)

Mitrovic, I. Z.; Weerakkody, A. D.; Sedghi, N.; Ralph, J. F.; Hall, S.; Dhanak, V. R.; Luo, Z.; Beeby, S.

2018-01-01

We present comprehensive experimental and theoretical work on tunnel-barrier rectifiers comprising bilayer (Nb2O5/Al2O3) insulator configurations with similar (Nb/Nb) and dissimilar (Nb/Ag) metal electrodes. The electron affinity, valence band offset, and metal work function were ascertained by X-ray photoelectron spectroscopy, variable angle spectroscopic ellipsometry, and electrical measurements on fabricated reference structures. The experimental band line-up parameters were fed into a theoretical model to predict available bound states in the Nb2O5/Al2O3 quantum well and generate tunneling probability and transmittance curves under applied bias. The onset of strong resonance in the sub-V regime was found to be controlled by a work function difference of Nb/Ag electrodes in agreement with the experimental band alignment and theoretical model. A superior low-bias asymmetry of 35 at 0.1 V and a responsivity of 5 A/W at 0.25 V were observed for the Nb/4 nm Nb2O5/1 nm Al2O3/Ag structure, sufficient to achieve a rectification of over 90% of the input alternate current terahertz signal in a rectenna device.

Computational design of materials for solar hydrogen generation

NASA Astrophysics Data System (ADS)

Umezawa, Naoto

Photocatalysis has a great potential for the production of hydrogen from aquerous solution under solar light. In this talk, two different approaches toward the computational materials desing for solar hydrogen generation will be presented. Tin (Sn), which has two major oxidation states, Sn2+ and Sn4+, is abundant on the earth's crust. Recently, visible-light responsive photocatalytc H2 evolution reaction was identified over a mixed valence tin oxide Sn3O4. We have carried out crystal structure prediction for mixed valence tin oxides in different atomic compositions under ambient pressure condition using advanced computational methods based on the evolutionary crystal-structure search and density-functional theory. The predicted novel crystal structures realize the desirable band gaps and band edge positions for H2 evolution under visible light irradiation. It is concluded that multivalent tin oxides have a great potential as an abundant, cheap and environmentally-benign solar-energy conversion photofunctional materials. Transition metal doping is effective for sensitizing SrTiO3 under visible light. We have theoretically investigated the roles of the doped Cr in STO based on hybrid density-functional calculations. Cr atoms are preferably substituting for Ti under any equilibrium growth conditions. The lower oxidation state Cr3+, which is stabilized under an n-type condition of STO, is found to be advantageous for the photocatalytic performance. It is firther predicted that lanthanum is the best codopant for stabilizing the favorable oxidation state, Cr3+. The prediction was validated by our experiments that La and Cr co-doped STO shows the best performance among examined samples. This work was supported by the Japan Science and Technology Agency (JST) Precursory Research for Embryonic Science and Technology (PRESTO) and International Research Fellow program of Japan Society for the Promotion of Science (JSPS) through project P14207.

Complex band structure and electronic transmission eigenchannels

NASA Astrophysics Data System (ADS)

Jensen, Anders; Strange, Mikkel; Smidstrup, Søren; Stokbro, Kurt; Solomon, Gemma C.; Reuter, Matthew G.

2017-12-01

It is natural to characterize materials in transport junctions by their conductance length dependence, β. Theoretical estimations of β are made employing two primary theories: complex band structure and density functional theory (DFT) Landauer transport. It has previously been shown that the β value derived from total Landauer transmission can be related to the β value from the smallest |ki| complex band; however, it is an open question whether there is a deeper relationship between the two. Here we probe the details of the relationship between transmission and complex band structure, in this case individual eigenchannel transmissions and different complex bands. We present calculations of decay constants for the two most conductive states as determined by complex band structure and standard DFT Landauer transport calculations for one semi-conductor and two molecular junctions. The molecular junctions show that both the length dependence of the total transmission and the individual transmission eigenvalues can be, almost always, found through the complex band structure. The complex band structure of the semi-conducting material, however, does not predict the length dependence of the total transmission but only of the individual channels, at some k-points, due to multiple channels contributing to transmission. We also observe instances of vertical bands, some of which are the smallest |ki| complex bands, that do not contribute to transport. By understanding the deeper relationship between complex bands and individual transmission eigenchannels, we can make a general statement about when the previously accepted wisdom linking transmission and complex band structure will fail, namely, when multiple channels contribute significantly to the transmission.

Macroscopic inhomogeneous deformation behavior arising in single crystal Ni-Mn-Ga foils under tensile loading

NASA Astrophysics Data System (ADS)

Murasawa, Go; Yeduru, Srinivasa R.; Kohl, Manfred

2016-12-01

This study investigated macroscopic inhomogeneous deformation occurring in single-crystal Ni-Mn-Ga foils under uniaxial tensile loading. Two types of single-crystal Ni-Mn-Ga foil samples were examined as-received and after thermo-mechanical training. Local strain and the strain field were measured under tensile loading using laser speckle and digital image correlation. The as-received sample showed a strongly inhomogeneous strain field with intermittence under progressive deformation, but the trained sample result showed strain field homogeneity throughout the specimen surface. The as-received sample is a mainly polycrystalline-like state composed of the domain structure. The sample contains many domain boundaries and large domain structures in the body. Its structure would cause large local strain band nucleation with intermittence. However, the trained one is an ideal single-crystalline state with a transformation preferential orientation of variants after almost all domain boundary and large domain structures vanish during thermo-mechanical training. As a result, macroscopic homogeneous deformation occurs on the trained sample surface during deformation.

Tunable optical properties of ZnCdTe2-xSex(x =0.625) chalcopyrite for photovoltaics; a mBJLDA approach

NASA Astrophysics Data System (ADS)

Kashyap, Manish K.; Paudyal, D.; Harmon, B. N.

In the present study, we have performed ab-initio simulations of sp-element defect in ZnCdTe2-xSex (x =0.625) chalcopyrite to check the tuning of band gap as compared to the pristine case. The exchange and correlation (XC) effects are taken into account by an orbital independent modified Becke-Johnson (mBJ) potential as coupled with Local Density Approximation (LDA) for these calculations. The calculated energy band structures show a direct band gap at the point in the brillouin zone for the pristine as well as the defected case and the band gap decreases with inclusion of sp-disorder. The imaginary dielectric function predicts the optical band gap of pristine ZnCdTe2 very close to the experimental value and the results are in reasonable agreement without applying any scissor operator. With inclusion of sp-element defect, the optical spectra is tuned to optimal region, suitable for photovoltaics. It is apparent that mBJ functional is well suited for calculating electronic structure of pristine as well as defected ZnCdTe2chalcopyrite. MKK acknowledges financial support from UGC, India in the form of RAMAN Post-doctoral fellowship. This work at Ames Laboratory was supported by the DOE, Office of Basic Energy Sciences, Materials Sciences Division under contract No. DE-AC02-07CH11358.

Shot noise and Fano factor in tunneling in three-band pseudospin-1 Dirac-Weyl systems

NASA Astrophysics Data System (ADS)

Zhu, Rui; Hui, Pak Ming

2017-06-01

Tunneling through a potential barrier of height V0 in a two-dimensional system with a band structure consisting of three bands with a flat band intersecting the touching apices of two Dirac cones is studied. Results of the transmission coefficient at various incident angles, conductivity, shot noise, and Fano factor in this pseudospin-1 Dirac-Weyl system are presented and contrasted with those in graphene which is typical of a pseudospin-1/2 system. The pseudospin-1 system is found to show a higher transmission and suppressed shot noise in general. Significant differences in the shot noise and Fano factor due to the super Klein tunneling effect that allows perfect transmission at all incident angles under certain conditions are illustrated. For Fermi energy EF =V0 / 2, super Klein tunneling leads to a noiseless conductivity that takes on the maximum value 2e2 DkF / (πh) for 0 ≤EF ≤V0. This gives rise to a minimum Fano factor, in sharp contrast with that of a local maximum in graphene. For EF =V0, the band structure of pseudospin-1 system no longer leads to a quantized value of the conductivity as in graphene. Both the conductivity and the shot noise show a minimum with the Fano factor approaching 1/4, which is different from the value of 1/3 in graphene.

Ab-initio study of (Ga,Cr)N and (Ga,Mn)N DMSs: under hydrostatic pressure

NASA Astrophysics Data System (ADS)

Rani, Anita; Kumar, Ranjan

2018-03-01

The influence of hydrostatic pressure between 0-100 GPa on structural, electronic and magnetic properties of CrxGa1-xN and MnxGa1-xN (x = 0.25) diluted magnetic semiconductors has been studied. The calculations have been performed using DFT as implemented in code SIESTA. LDA + U as exchange-correlation (XC) potential have been used to study the parameters. Under external pressure, shifting in both valence band and conduction band energy levels from their actual positions has been observed, which lead to modification of electronic properties. Also, N0 α, s-d exchange constant and p-d exchange constants, N0 β have been calculated at different pressures. Both the compounds show half metallic nature at studied pressure range.

Multiwalled carbon nanotubes and dispersed nanodiamond novel hybrids: Microscopic structure evolution, physical properties, and radiation resilience

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

Gupta, S.; Farmer, J.

2011-01-01

We report the structure and physical properties of novel hybrids of multiwalled carbon nanotubes (MWCNTs) and ultradispersed diamond (UDD) forming nanocomposite ensemble that were subjected to 50, 100, and 10{sup 3} kGy gamma ray doses and characterized using various analytical tools to investigate hierarchical defects evolution. This work is prompted by recent work on single-walled CNTs and UDD ensemble [Gupta et al., J. Appl. Phys. 107, 104308 (2010)] where radiation-induced microscopic defects seem to be stabilized by UDD. The present experiments show similar effects where these hybrids display only a minimal structural modification under the maximum dose. Quantitative analyses ofmore » multiwavelength Raman spectra revealed lattice defects induced by irradiation assessed through the variation in prominent D, G, and 2D bands. A minimal change in the position of D, G, and 2D bands and a marginal increase in intensity of the defect-induced double resonant Raman scattered D and 2D bands are some of the implications suggesting the radiation coupling. The in-plane correlation length (L{sub a}) was also determined following Tunistra-Koenig relation from the ratio of D to G band (I{sub D}/I{sub G}) besides microscopic stress. However, we also suggest the following taking into account of intrinsic defects of the constituents: (a) charge transfer arising at the interface due to the difference in electronegativity of MWCNT C sp{sup 2} and UDD core (C sp{sup 3}) leading to phonon and electron energy renormalization; (b) misorientation of C sp{sup 2} at the interface of MWCNT and UDD shell (C sp{sup 2}) resulting in structural disorder; (c) softening or violation of the q{approx}0 selection rule leading to D band broadening and a minimal change in G band intensity; and (d) normalized intensity of D and G bands with 2D band help to distinguish defect-induced double resonance phenomena. The MWCNT when combined with nanodiamond showed a slight decrease in their conductance further affected by irradiation pointing at relatively good interfacial contact. Furthermore, owing to high thermal and electrical conductivity properties, they can facilitate potentially efficient heat-transfer applications and some results deduced using Nielsen's model is provided.« less

Carrier multiplication in semiconductor nanocrystals: theoretical screening of candidate materials based on band-structure effects.

PubMed

Luo, Jun-Wei; Franceschetti, Alberto; Zunger, Alex

2008-10-01

Direct carrier multiplication (DCM) occurs when a highly excited electron-hole pair decays by transferring its excess energy to the electrons rather than to the lattice, possibly exciting additional electron-hole pairs. Atomistic electronic structure calculations have shown that DCM can be induced by electron-hole Coulomb interactions, in an impact-ionization-like process whose rate is proportional to the density of biexciton states rho XX. Here we introduce a DCM "figure of merit" R2(E) which is proportional to the ratio between the biexciton density of states rhoXX and the single-exciton density of states rhoX, restricted to single-exciton and biexciton states that are coupled by Coulomb interactions. Using R2(E), we consider GaAs, InAs, InP, GaSb, InSb, CdSe, Ge, Si, and PbSe nanocrystals of different sizes. Although DCM can be affected by both quantum-confinement effects (reflecting the underly electronic structure of the confined dot-interior states) and surface effects, here we are interested to isolate the former. To this end the nanocrystal energy levels are obtained from the corresponding bulk band structure via the truncated crystal approximation. We find that PbSe, Si, GaAs, CdSe, and InP nanocrystals have larger DCM figure of merit than the other nanocrystals. Our calculations suggest that high DCM efficiency requires high degeneracy of the corresponding bulk band-edge states. Interestingly, by considering band structure effects we find that as the dot size increases the DCM critical energy E0 (the energy at which R2(E) becomes >or=1) is reduced, suggesting improved DCM. However, whether the normalized E0/epsilong increases or decreases as the dot size increases depends on dot material.

Magnetic field role on the structure and optical response of photonic crystals based on ferrofluids containing Co{sub 0.25}Zn{sub 0.75}Fe{sub 2}O{sub 4} nanoparticles

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

López, J., E-mail: javier.lopez@correounivalle.edu.co; González, Luz E.; Quiñonez, M. F.

2014-05-21

Ferrofluids based on magnetic Co{sub 0.25}Zn{sub 0.75}Fe{sub 2}O{sub 4} ferrite nanoparticles were prepared by co-precipitation method from aqueous salt solutions of Co (II), ZnSO{sub 4}, and Fe (III) in an alkaline medium. Ferrofluids placed in an external magnetic field show properties that make them interesting as magneto-controllable soft photonic crystals. Morphological and structural characterizations of the samples were obtained from Scanning Electron Microscopy and Transmission Electron Microscopy studies. Magnetic properties were investigated with the aid of a vibrating sample magnetometer at room temperature. Herein, the Co{sub 0.25}Zn{sub 0.75}Fe{sub 2}O{sub 4} samples showed superparamagnetic behavior, according to hysteresis loop results. Takingmore » in mind that the Co-Zn ferrite hysteresis loop is very small, our magnetic nanoparticles can be considered soft magnetic material with interesting technological applications. In addition, by using the plane-wave expansion method, we studied the photonic band structure of 2D photonic crystals made of ferrofluids with the same nanoparticles. Previous experimental results show that a magnetic field applied perpendicular to the ferrofluid plane agglomerates the magnetic nanoparticles in parallel rods to form a hexagonal 2D photonic crystal. We calculated the photonic band structure of photonic crystals by means of the effective refractive index of the magnetic fluid, basing the study on the Maxwell-Garnett theory, finding that the photonic band structure does not present any band gaps under the action of applied magnetic field strengths used in our experimental conditions.« less

Highly strained InAlP/InGaAs-based coupled double quantum wells on InP substrates

NASA Astrophysics Data System (ADS)

Gozu, Shin-ichiro; Mozume, Teruo

2018-05-01

InAlP/InGaAs based coupled double quantum wells (CDQWs) are proposed for optelectronic devices utilizing intersubband transitions. The aim of the proposed CDQW structure was to reduce the Al volume as compared with that in InGaAs/AlAsSb(AlAs/InAlAs) based CDQWs. By careful consideration of the band gap energy as well as conduction band offset and lattice constants for III–V materials, highly strained InAlP was chosen as the barrier material. With the appropriate CDQW structure and under the optimized growth conditions, proposed CDQWs exhibited clear X-ray diffraction satellite peaks, and almost identical optical absorption spectrum as compared with the InGaAs/AlAs/InAlAs CDQWs.

QWIP focal plane arrays performances from MWIR up to VLWIR

NASA Astrophysics Data System (ADS)

Robo, J. A.; Costard, E.; Truffer, J. P.; Nedelcu, A.; Marcadet, X.; Bois, P.

2009-05-01

Since 2002, the THALES Group has been manufacturing sensitive arrays using QWIP technology based on GaAs and related III-V compounds, at the Alcatel-Thales-III-V Lab (formerly part of THALES Research and Technology Laboratory). In the past researchers claimed many advantages of QWIPs. Uniformity was one of these and has been the key parameter for the production to start. Another widely claimed advantage for QWIPs was the so-called band-gap engineering and versatility of the III-V processing allowing the custom design of quantum structures at various wavelengths in MWIR, LWIR and VLWIR. An overview of the available performances of QWIPs in the whole infrared spectrum is presented here. We also discuss about the under-development products such as dual band and polarimetric structures.

Design and analysis of coplanar waveguide triple-band antenna based on defected ground structure

NASA Astrophysics Data System (ADS)

Lv, Hong; Chen, Wanli; Xia, Xinsheng; Qi, Peng; Sun, Quanling

2017-11-01

A kind of coplanar waveguide triple-band antenna based on defected ground structure is proposed, which has novel structure. Three batches with different frequency band are constructed by utilizing line combination, overlapping, and symmetry method. Stop band signals among three frequency bands are effectively suppressed by slots with different structures. More satisfactory impedance matching is realized by means of changing slot structure and improving return-loss. The presented antenna can operates simultaneously in various systems such as 3G / 4G wireless communication, Bluetooth, Worldwide Interoperability for Microwave Access, Wireless LAN. Test results show that the antenna has good radiation and gain in its working frequency band, and that it has great application potentials.

Gamma band oscillations: a key to understanding schizophrenia symptoms and neural circuit abnormalities

PubMed Central

McNally, James M.; McCarley, Robert W.

2016-01-01

Purpose of review We review our current understanding of abnormal γ band oscillations in schizophrenia, their association with symptoms and the underlying cortical circuit abnormality, with a particular focus on the role of fast-spiking parvalbumin gamma-aminobutyric acid (GABA) neurons in the disease state. Recent findings Clinical electrophysiological studies of schizophrenia patients and pharmacological models of the disorder show an increase in spontaneous γ band activity (not stimulus-evoked) measures. These findings provide a crucial link between preclinical and clinical work examining the role of γ band activity in schizophrenia. MRI-based experiments measuring cortical GABA provides evidence supporting impaired GABAergic neurotransmission in schizophrenia patients, which is correlated with γ band activity level. Several studies suggest that stimulation of the cortical circuitry, directly or via subcortical structures, has the potential to modulate cortical γ activity, and improve cognitive function. Summary Abnormal γ band activity is observed in patients with schizophrenia and disease models in animals, and is suggested to underlie the psychosis and cognitive/perceptual deficits. Convergent evidence from both clinical and preclinical studies suggest the central factor in γ band abnormalities is impaired GABAergic neurotransmission, particularly in a subclass of neurons which express parvalbumin. Rescue of γ band abnormalities presents an intriguing option for therapeutic intervention. PMID:26900672

A Minimized MIMO-UWB Antenna with High Isolation and Triple Band-Notched Functions

NASA Astrophysics Data System (ADS)

Kong, Yuanyuan; Li, Yingsong; Yu, Kai

2016-11-01

A compact high isolation MIMO-UWB antenna with triple frequency rejection bands is proposed for UWB communication applications. The proposed MIMO-UWB antenna consists of two identical UWB antennas and each antenna element has a semicircle ring shaped radiation patch fed by a bend microstrip feeding line for covering the UWB band, which operates from 2.85 GHz to 11.79 GHz with an impedance bandwidth of 122.1 %. By etching a L-shaped slot on the ground plane, and embedding an "anchor" shaped stub into the patch and integrating an open ring under the semicircle shaped radiation patch, three notch bands are realized to suppress WiMAX (3.3-3.6 GHz), WLAN(5.725-5.825 GHz) and uplink of X-band satellite (7.9-8.4 GHz) signals. The high isolation with S21<-20 dB in most UWB band is obtained by adding a protruded decoupling structure. The design procedure of the MIMO-UWB antenna is given in detail. The proposed MIMO-UWB antenna is simulated, fabricated and measured. Experimental results demonstrate that the proposed MIMO-UWB antenna has a stable gain, good impedance match, high isolation, low envelope correlation coefficient and good radiation pattern at the UWB operating band and it can provide three designated notch bands.

Tuning the Electronic and Optical Properties of Two-Dimensional Graphene-like C_2N Nanosheet by Strain Engineering

NASA Astrophysics Data System (ADS)

Phuc, Huynh V.; Tuan, Vu V.; Hieu, Nguyen N.; Ilyasov, Victor V.; Fedorov, Igor A.; Hoi, Bui D.; Phuong, Le T. T.; Hieu, Nguyen V.; Feddi, Elmustapha; Nguyen, Chuong V.

2018-05-01

Using density functional theory, we have studied the structural, electronic and optical properties of two-dimensional graphene-like C_2N nanosheet under in-plane strains. Our results indicate that the C_2N nanosheet is a semiconductor with a direct band gap of 1.70 eV at the equilibrium state opening between the highest valence band and lowest conduction band located at the Γ point. The band gap of the C_2N nanosheet decreases with the increasing of both uniaxial/biaxial strains. In the presence of the strain, we found band shift and band splitting of the occupied and unoccupied energy states of the valence and conduction bands, resulting in a decrease of the band gap. Furthermore, the absorption and reflectance spectra for the C_2N nanosheet have a broad peak around 2.6 eV, where a maximum absorption value is up to 3.2 × 10^{-5} cm^{-1} and reflectance is about 0.27%. Moreover, our calculations also show that the optical properties of the C_2N nanosheets can be controlled by applying the biaxial and uniaxial strains. The obtained results might provide potential applications for the C_2N nanosheets in nanoelectronics and optoelectronics.

A periodic piezoelectric smart structure with the integrated passive/active vibration-reduction performances

NASA Astrophysics Data System (ADS)

Wang, Yuxi; Niu, Shengkai; Hu, Yuantai

2017-06-01

The paper proposes a new piezoelectric smart structure with the integrated passive/active vibration-reduction performances, which is made of a series of periodic structural units. Every structural unit is made of two layers, one is an array of piezoelectric bimorphs (PBs) and one is an array of metal beams (MBs), both are connected as a whole by a metal plate. Analyses show that such a periodic smart structure possesses two aspects of vibration-reduction performance: one comes from its phonon crystal characteristics which can isolate those vibrations with the driving frequency inside the band gap(s). The other one comes from the electromechanical conversion of bent PBs, which is actively aimed at those vibrations with the driving frequency outside the band gap(s). By adjusting external inductance, the equivalent circuit of the proposed structure can be forced into parallel resonance such that most of the vibration energy is converted into electrical energy for dissipation by a resistance. Thus, an external circuit under the parallel resonance state is equivalent to a strong damping to the interrelated vibrating structure, which is just the action mechanism of the active vibration reduction performance of the proposed smart structure.

Towards band structure and band offset engineering of monolayer Mo(1-x)W(x)S2 via Strain

NASA Astrophysics Data System (ADS)

Kim, Joon-Seok; Ahmad, Rafia; Pandey, Tribhuwan; Rai, Amritesh; Feng, Simin; Yang, Jing; Lin, Zhong; Terrones, Mauricio; Banerjee, Sanjay K.; Singh, Abhishek K.; Akinwande, Deji; Lin, Jung-Fu

2018-01-01

Semiconducting transition metal dichalcogenides (TMDs) demonstrate a wide range of optoelectronic properties due to their diverse elemental compositions, and are promising candidates for next-generation optoelectronics and energy harvesting devices. However, effective band offset engineering is required to implement practical structures with desirable functionalities. Here, we explore the pressure-induced band structure evolution of monolayer WS2 and Mo0.5W0.5S2 using hydrostatic compressive strain applied in a diamond anvil cell (DAC) apparatus and theoretical calculations, in order to study the modulation of band structure and explore the possibility of band alignment engineering through different compositions. Higher W composition in Mo(1-x)W(x)S2 contributes to a greater pressure-sensitivity of direct band gap opening, with a maximum value of 54 meV GPa-1 in WS2. Interestingly, while the conduction band minima (CBMs) remains largely unchanged after the rapid gap increase, valence band maxima (VBMs) significantly rise above the initial values. It is suggested that the pressure- and composition-engineering could introduce a wide variety of band alignments including type I, type II, and type III heterojunctions, and allow to construct precise structures with desirable functionalities. No structural transition is observed during the pressure experiments, implying the pressure could provide selective modulation of band offset.

A Theoretical Structure of High School Concert Band Performance

ERIC Educational Resources Information Center

Bergee, Martin J.

2015-01-01

This study used exploratory (EFA) and confirmatory factor analysis (CFA) to verify a theoretical structure for high school concert band performance and to test that structure for viability, generality, and invariance. A total of 101 university students enrolled in two different bands rated two high school band performances (a "first"…

Some recent experimental results related to nuclear chirality

NASA Astrophysics Data System (ADS)

Timár, J.; Kuti, I.; Sohler, D.; Starosta, K.; Koike, T.; Paul, E. S.

2014-09-01

Detailed band structures of three chiral-candidate nuclei, 134Pr, 132La and 103Rh have been studied. The aim of the study was twofold. First, to try to explore the reasons behind the contradiction between the theoretically predicted chirality in these nuclei and the recently observed fingerprints that suggest non-chiral interpretation for the previous chiral candidate band doublets. Second, to search for multiple chiral bands of different types in these nuclei. In 134Pr a new πh11/2vh11/2 band has been observed besides the previously known chiral-candidate πh11/2vh11/2 doublet. This new band and the yrare πh11/2vh11/2 band show the expected features of a chiral doublet structure. This fact combined with the observed similarity between the band structures of 134Pr and 132La suggests that chirality might exist in these nuclei. The detailed study of the 103Rh band structure resulted in the observation of two new chiral-doublet looking structures besides the previously known one. This is indicative of possible existence of multiple chiral doublet structure in this nucleus.

Measuring the band structures of periodic beams using the wave superposition method

NASA Astrophysics Data System (ADS)

Junyi, L.; Ruffini, V.; Balint, D.

2016-11-01

Phononic crystals and elastic metamaterials are artificially engineered periodic structures that have several interesting properties, such as negative effective stiffness in certain frequency ranges. An interesting property of phononic crystals and elastic metamaterials is the presence of band gaps, which are bands of frequencies where elastic waves cannot propagate. The presence of band gaps gives this class of materials the potential to be used as vibration isolators. In many studies, the band structures were used to evaluate the band gaps. The presence of band gaps in a finite structure is commonly validated by measuring the frequency response as there are no direct methods of measuring the band structures. In this study, an experiment was conducted to determine the band structure of one dimension phononic crystals with two wave modes, such as a bi-material beam, using the frequency response at only 6 points to validate the wave superposition method (WSM) introduced in a previous study. A bi-material beam and an aluminium beam with varying geometry were studied. The experiment was performed by hanging the beams freely, exciting one end of the beams, and measuring the acceleration at consecutive unit cells. The measured transfer function of the beams agrees with the analytical solutions but minor discrepancies. The band structure was then determined using WSM and the band structure of one set of the waves was found to agree well with the analytical solutions. The measurements taken for the other set of waves, which are the evanescent waves in the bi-material beams, were inaccurate and noisy. The transfer functions at additional points of one of the beams were calculated from the measured band structure using WSM. The calculated transfer function agrees with the measured results except at the frequencies where the band structure was inaccurate. Lastly, a study of the potential sources of errors was also conducted using finite element modelling and the errors in the dispersion curve measured from the experiments were deduced to be a result of a combination of measurement noise, the different placement of the accelerometer with finite mass, and the torsional mode.

Band gap in tubular pillar phononic crystal plate.

PubMed

Shu, Fengfeng; Liu, Yongshun; Wu, Junfeng; Wu, Yihui

2016-09-01

In this paper, a phononic crystal (PC) plate with tubular pillars is presented and investigated. The band structures and mode displacement profiles are calculated by using finite element method. The result shows that a complete band gap opens when the ratio of the pillar height to the plate thickness is about 1.6. However, for classic cylinder pillar structures, a band gap opens when the ratio is equal or greater than 3. A tubular pillar design with a void room in it enhances acoustic multiple scattering and gives rise to the opening of the band gap. In order to verify it, a PC structure with double tubular pillars different in size (one within the other) is introduced and a more than 2times band gap enlargement is observed. Furthermore, the coupling between the resonant mode and the plate mode around the band gap is characterized, as well as the effect of the geometrical parameters on the band gap. The behavior of such structure could be utilized to design a pillar PC with stronger structural stability and to enlarge band gaps. Copyright © 2016 Elsevier B.V. All rights reserved.

Effect of uniaxial stress on electroluminescence, valence band modification, optical gain, and polarization modes in tensile strained p-AlGaAs/GaAsP/n-AlGaAs laser diode structures: Numerical calculations and experimental results

NASA Astrophysics Data System (ADS)

Bogdanov, E. V.; Minina, N. Ya.; Tomm, J. W.; Kissel, H.

2012-11-01

The effects of uniaxial compression in [110] direction on energy-band structures, heavy and light hole mixing, optical matrix elements, and gain in laser diodes with "light hole up" configuration of valence band levels in GaAsP quantum wells with different widths and phosphorus contents are numerically calculated. The development of light and heavy hole mixing caused by symmetry lowering and converging behavior of light and heavy hole levels in such quantum wells under uniaxial compression is displayed. The light or heavy hole nature of each level is established for all considered values of uniaxial stress. The results of optical gain calculations for TM and TE polarization modes show that uniaxial compression leads to a significant increase of the TE mode and a minor decrease of the TM mode. Electroluminescence experiments were performed under uniaxial compression up to 5 kbar at 77 K on a model laser diode structure (p-AlxGa1-xAs/GaAs1-yPy/n-AlxGa1-xAs) with y = 0.16 and a quantum well width of 14 nm. They reveal a maximum blue shift of 27 meV of the electroluminescence spectra that is well described by the calculated change of the optical gap and the increase of the intensity being referred to a TE mode enhancement. Numerical calculations and electroluminescence data indicate that uniaxial compression may be used for a moderate wavelength and TM/TE intensity ratio tuning.

Evolution of Structural and Electrical Properties of Oxygen-Deficient VO2 under Low Temperature Heating Process.

PubMed

Zhang, Jiasong; Zhao, Zhengjing; Li, Jingbo; Jin, Haibo; Rehman, Fida; Chen, Pengwan; Jiang, Yijie; Chen, Chunxu; Cao, Maosheng; Zhao, Yongjie

2017-08-16

Structural stability and functional performances of vanadium dioxide (VO 2 ) are strongly influenced by oxygen vacancies. However, the mechanism of metal-insulator transition (MIT) influenced by defects is still under debate. Here, we study the evolution of structure and electrical property of oxygen-deficient VO 2 by a low temperature annealing process (LTP) based on a truss-structured VO 2 nanonet. The oxygenation process of the oxygen-deficient VO 2 is greatly prolonged, which enables us to probe the gradual change of properties of the oxygen-deficient VO 2 . A continuous lattice reduction is observed during LTP. No recrystallization and structural collapse of the VO 2 nanonet can be found after LTP. The valence-band X-ray photoelectron spectroscopy (XPS) measurements indicate that the oxygen deficiency strongly affects the energy level of the valence band edge. Correspondingly, the resistance changes of the VO 2 films from 1 to 4.5 orders of magnitude are achieved by LTP. The effect of oxygen vacancy on the electric field driven MIT is investigated. The threshold value of voltage triggering the MIT decreases with increasing the oxygen vacancy concentration. This work demonstrates a novel and effective way to control the content of oxygen vacancies in VO 2 and the obvious impact of oxygen vacancy on MIT, facilitating further research on the role of oxygen vacancy in structure and MIT of VO 2 , which is important for the deep understanding of MIT and exploiting innovative functional application of VO 2 .

Use of Fourier Transform Infrared (FTIR) Spectroscopy to Study Cadmium-Induced Changes in Padina Tetrastromatica (Hauck)

PubMed Central

D’Souza, Lisette; Devi, Prabha; M.P., Divya Shridhar; Naik, Chandrakant G.

2008-01-01

The aim of this study is to adopt the approach of metabolic fingerprinting through the use of Fourier Transform Infrared (FTIR) technique to understand changes in the chemical structure in Padina tetrastromatica (Hauck). The marine brown alga under study was grown in two different environmental conditions; in natural seawater (P. tetrastromatica (c)) and in seawater suplemented with 50 ppm of cadmium (P. tetrastromatica (t)) for a three-week period in the laboratory. The second derivative, IR specrum in the mid-infrared region (4000–400 cm−1) was used for discriminating and identifying various functional groups present in P. tetrastromatica (c). On exposure to Cd, P. tetrastromatica (t) accumulated 412 ppm of Cd and showed perturbation in the band structure in the mid-IR absorption region. Variation in spectral features of the IR bands of P. tetrastromatica (untreated and treated) suggests that cadmium ions bind to hydroxyl, amino, carbonyl and phosphoryl functionalities. This was attributable to the presence of the following specific bands. A band at 3666 cm−1 in untreated P. tetrastromatica (c) while a band at 3560 cm−1 in Cd-treated P. tetrastromatica (t) due to non bonded and bonded O-H respectively. Similarly, non bonded N-H for P. tetrastromatica (c) showed two bands at 3500 cm−1 and 3450 cm−1 due to the N-H stretching vibrations and a band at 1577 cm−1 due to N-H bending vibrations, while an intense band at 3350 cm−1 due to bonded N-H stretching vibrations and at 1571 cm−1 due to bending vibrations was observed for Cd-treated P. tetrastromatica (t). Involvement of ester carbonyl group is characterized by the presence of a band at 1764 cm−1 in untreated P. tetrastromatica (c) while the Cd-treated P. tetrastromatica (t) showed the band at 1760 cm−1. The intensity of the band at 1710 cm−1 in the control samples decreased drastically after cadmium treatment indicating carbonyl of COOH to be involved in metal chelation. A band at 1224 cm−1 for untreated P. tetrastromatica (c) and at 1220 cm−1 for Cd-treated P. tetrastromatica (t) is indicative of the involvement of phosphoryl group in metal binding. Several other such changes were also evident and discussed in this paper. Based on our observation, FTIR technique proves to be an efficient tool for detecting structural changes and probable binding sites induced by the presence of a metal pollutant, cadmium, in the marine environment. PMID:19609397

Electronic Structures of Free-Standing Nanowires made from Indirect Bandgap Semiconductor Gallium Phosphide

PubMed Central

Liao, Gaohua; Luo, Ning; Chen, Ke-Qiu; Xu, H. Q.

2016-01-01

We present a theoretical study of the electronic structures of freestanding nanowires made from gallium phosphide (GaP)—a III-V semiconductor with an indirect bulk bandgap. We consider [001]-oriented GaP nanowires with square and rectangular cross sections, and [111]-oriented GaP nanowires with hexagonal cross sections. Based on tight binding models, both the band structures and wave functions of the nanowires are calculated. For the [001]-oriented GaP nanowires, the bands show anti-crossing structures, while the bands of the [111]-oriented nanowires display crossing structures. Two minima are observed in the conduction bands, while the maximum of the valence bands is always at the Γ-point. Using double group theory, we analyze the symmetry properties of the lowest conduction band states and highest valence band states of GaP nanowires with different sizes and directions. The band state wave functions of the lowest conduction bands and the highest valence bands of the nanowires are evaluated by spatial probability distributions. For practical use, we fit the confinement energies of the electrons and holes in the nanowires to obtain an empirical formula. PMID:27307081

Temperature dependent energy levels of methylammonium lead iodide perovskite

NASA Astrophysics Data System (ADS)

Foley, Benjamin J.; Marlowe, Daniel L.; Sun, Keye; Saidi, Wissam A.; Scudiero, Louis; Gupta, Mool C.; Choi, Joshua J.

2015-06-01

Temperature dependent energy levels of methylammonium lead iodide are investigated using a combination of ultraviolet photoemission spectroscopy and optical spectroscopy. Our results show that the valence band maximum and conduction band minimum shift down in energy by 110 meV and 77 meV as temperature increases from 28 °C to 85 °C. Density functional theory calculations using slab structures show that the decreased orbital splitting due to thermal expansion is a major contribution to the experimentally observed shift in energy levels. Our results have implications for solar cell performance under operating conditions with continued sunlight exposure and increased temperature.

Probing semiconductor gap states with resonant tunneling.

PubMed

Loth, S; Wenderoth, M; Winking, L; Ulbrich, R G; Malzer, S; Döhler, G H

2006-02-17

Tunneling transport through the depletion layer under a GaAs {110} surface is studied with a low temperature scanning tunneling microscope (STM). The observed negative differential conductivity is due to a resonant enhancement of the tunneling probability through the depletion layer mediated by individual shallow acceptors. The STM experiment probes, for appropriate bias voltages, evanescent states in the GaAs band gap. Energetically and spatially resolved spectra show that the pronounced anisotropic contrast pattern of shallow acceptors occurs exclusively for this specific transport channel. Our findings suggest that the complex band structure causes the observed anisotropies connected with the zinc blende symmetry.

Heterojunction between the delafossite TCO n-copper indium oxide and p-Si for solar cell applications

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

Keerthi, K.; Nair, B. G.; Philip, R. R., E-mail: reenatara@rediffmail.com

2016-05-23

Junction formation of n-copper indium oxide (CIO) (extrinsically undoped) with p-Si leading to conversion of photons in the UV-Vis range is being reported for the first time. I-V and temporal photoconductivity data confirm positively the carrier generation in CIO under irradiation while optical absorbance data furnish its band gap to be ~ 3.1 eV. Ultraviolet photoelectron spectroscopy is used to study the electronic band structure of CIO on Si and to construct a schematic diagram of the hetero-junction to explain the observed photovoltaic phenomena.

Methodological effects in Fourier transform infrared (FTIR) spectroscopy: Implications for structural analyses of biomacromolecular samples

NASA Astrophysics Data System (ADS)

Kamnev, Alexander A.; Tugarova, Anna V.; Dyatlova, Yulia A.; Tarantilis, Petros A.; Grigoryeva, Olga P.; Fainleib, Alexander M.; De Luca, Stefania

2018-03-01

A set of experimental data obtained by Fourier transform infrared (FTIR) spectroscopy (involving the use of samples ground and pressed with KBr, i.e. in a polar halide matrix) and by matrix-free transmission FTIR or diffuse reflectance infrared Fourier transform (DRIFT) spectroscopic methodologies (involving measurements of thin films or pure powdered samples, respectively) were compared for several different biomacromolecular substances. The samples under study included poly-3-hydroxybutyrate (PHB) isolated from cell biomass of the rhizobacterium Azospirillum brasilense; dry PHB-containing A. brasilense biomass; pectin (natural carboxylated heteropolysaccharide of plant origin; obtained from apple peel) as well as its chemically modified derivatives obtained by partial esterification of its galacturonide-chain hydroxyl moieties with palmitic, oleic and linoleic acids. Significant shifts of some FTIR vibrational bands related to polar functional groups of all the biomacromolecules under study, induced by the halide matrix used for preparing the samples for spectroscopic measurements, were shown and discussed. A polar halide matrix used for preparing samples for FTIR measurements was shown to be likely to affect band positions not only per se, by affecting band energies or via ion exchange (e.g., with carboxylate moieties), but also by inducing crystallisation of metastable amorphous biopolymers (e.g., PHB of microbial origin). The results obtained have important implications for correct structural analyses of polar, H-bonded and/or amphiphilic biomacromolecular systems using different methodologies of FTIR spectroscopy.

The Properties of Outer Retinal Band Three Investigated With Adaptive-Optics Optical Coherence Tomography.

PubMed

Jonnal, Ravi S; Gorczynska, Iwona; Migacz, Justin V; Azimipour, Mehdi; Zawadzki, Robert J; Werner, John S

2017-09-01

Optical coherence tomography's (OCT) third outer retinal band has been attributed to the zone of interdigitation between RPE cells and cone outer segments. The purpose of this paper is to investigate the structure of this band with adaptive optics (AO)-OCT. Using AO-OCT, images were obtained from two subjects. Axial structure was characterized by measuring band 3 thickness and separation between bands 2 and 3 in segmented cones. Lateral structure was characterized by correlation of band 3 with band 2 and comparison of their power spectra. Band thickness and separation were also measured in a clinical OCT image of one subject. Band 3 thickness ranged from 4.3 to 6.4 μm. Band 2 correlations ranged between 0.35 and 0.41 and power spectra of both bands confirmed peak frequencies that agree with histologic density measurements. In clinical images, band 3 thickness was between 14 and 19 μm. Measurements of AO-OCT of interband distance were lower than our corresponding clinical OCT measurements. Band 3 originates from a structure with axial extent similar to a single surface. Correlation with band 2 suggests an origin within the cone photoreceptor. These two observations indicate that band 3 corresponds predominantly to cone outer segment tips (COST). Conventional OCT may overestimate both the thickness of band 3 and outer segment length.

The Properties of Outer Retinal Band Three Investigated With Adaptive-Optics Optical Coherence Tomography

PubMed Central

Jonnal, Ravi S.; Gorczynska, Iwona; Migacz, Justin V.; Azimipour, Mehdi; Zawadzki, Robert J.; Werner, John S.

2017-01-01

Purpose Optical coherence tomography's (OCT) third outer retinal band has been attributed to the zone of interdigitation between RPE cells and cone outer segments. The purpose of this paper is to investigate the structure of this band with adaptive optics (AO)-OCT. Methods Using AO-OCT, images were obtained from two subjects. Axial structure was characterized by measuring band 3 thickness and separation between bands 2 and 3 in segmented cones. Lateral structure was characterized by correlation of band 3 with band 2 and comparison of their power spectra. Band thickness and separation were also measured in a clinical OCT image of one subject. Results Band 3 thickness ranged from 4.3 to 6.4 μm. Band 2 correlations ranged between 0.35 and 0.41 and power spectra of both bands confirmed peak frequencies that agree with histologic density measurements. In clinical images, band 3 thickness was between 14 and 19 μm. Measurements of AO-OCT of interband distance were lower than our corresponding clinical OCT measurements. Conclusions Band 3 originates from a structure with axial extent similar to a single surface. Correlation with band 2 suggests an origin within the cone photoreceptor. These two observations indicate that band 3 corresponds predominantly to cone outer segment tips (COST). Conventional OCT may overestimate both the thickness of band 3 and outer segment length. PMID:28877320

Influence of linear alkylbenzene sulfonate (LAS) on the structure of Alphaproteobacteria, Actinobacteria, and Acidobacteria communities in a soil microcosm.

PubMed

Sánchez-Peinado, M del Mar; González-López, Jesús; Martínez-Toledo, M Victoria; Pozo, Clementina; Rodelas, Belén

2010-03-01

Linear alkylbenzene sulfonate (LAS) is the most used anionic surfactant in a worldwide scale and is considered a high-priority pollutant. LAS is regarded as a readily biodegradable product under aerobic conditions in aqueous media and is mostly removed in wastewater treatment plants, but an important fraction (20-25%) is immobilized in sewage sludge and persists under anoxic conditions. Due to the application of the sludge as a fertilizer, LAS reaches agricultural soil, and therefore, microbial toxicity tests have been widely used to evaluate the influence of LAS on soil microbial ecology. However, molecular-based community-level analyses have been seldom applied in studies regarding the effects of LAS on natural or engineered systems, and, to our knowledge, there are no reports of their use for such appraisals in agricultural soil. In this study, a microcosm system is used to evaluate the effects of a commercial mixture of LAS on the community structure of Alphaproteobacteria, Actinobacteria, and Acidobacteria in an agricultural soil. The microcosms consisted of agricultural soil columns (800 g) fed with sterile water (8 ml h(-1)) added of different concentration of LAS (10 or 50 mg l(-1)) for periods of time up to 21 days. Sterile water was added to control columns for comparison. The structures of Alphaproteobacteria, Actinobacteria, and Acidobacteria communities were analyzed by a cultivation independent method (temperature gradient gel electrophoresis (TGGE) separation of polymerase chain reaction (PCR)-amplified partial 16S rRNA genes). Relevant populations were identified by subsequent reamplification, DNA sequencing, and database comparisons. Cluster analysis of the TGGE fingerprints taking into consideration both the number of bands and their relative intensities revealed that the structure of the Alphaproteobacteria community was significantly changed in the presence of LAS, at both concentrations tested. The average number of bands was significantly lower in the microcosms receiving 50 mg l(-1) LAS and in the lower portion of soil cores. The clear differentiation of the samples of the upper portion of the soil columns amended with LAS was specifically related to the presence and intensity of a distinctive major band (named band class 7). There was a statistically significant positive correlation between the concentrations of LAS detected in soil portions taken from LAS 10 mg l(-1) and LAS 50 mg l(-1) microcosms and the relative intensity of band class 7 in the corresponding TGGE profiles. Prevalent Alphaproteobacteria populations in the soil microcosms had close similarity (>99%) to cultivated species affiliated to genera of the Rhizobiaceae, Methylocystaceae, Hyphomicrobiaceae, Rhodospirillaceae, Brucellaceae, Bradyrhizobiaceae, and Caulobacteraceae families. The population represented by band class 7 was found closely related to the genus Phenylobacterium (Caulobacteraceae). According to cluster analysis of TGGE profiles, the structure of both Actinobacteria and Acidobacteria communities in the soil microcosms was remarkably stable in the presence of LAS at the two concentrations tested, as most bands were universally present in all samples and displayed fairly similar relative intensities. Previous studies by others authors, based on biological and chemical tests, concluded that LAS toxicity was not an important microbial selection factor in sludge amended soil, while work based on the use of molecular fingerprinting to evaluate the impact of LAS in aqueous media and marine sediments showed that concentrations as low as 1 mg l(-1) significantly influence the development of the bacterial community structure. Although TGGE is not a strictly quantitative method due to the bias introduced by the PCR reaction, changes of band intensity through experiments are a consequence of a change in the relative abundance of the corresponding populations in the community and can be used as a semiquantitative measure of bacterial diversity. Our results evidence that the Phenylobacterium population represented by band class 7 was favored by the presence of increasing concentrations of LAS in the soil and turned into a dominant population, suggesting its possible ability to use LAS in soil as a source of nutrients. As studies with pure cultures are required to confirm the ability of this population to degrade LAS, isolation strategies are currently under development in our laboratory. The weak effect of LAS on the structure of Actinobacteria and Acidobacteria communities is particularly interesting, as to our knowledge, there are no previous reports regarding the effects of LAS on these bacterial groups in soil. CONCLUSIONS, RECOMMENDATIONS, AND PERSPECTIVES: The Phenylobacterium-related alphaproteobacterial population identified in this work was selectively enriched in LAS polluted soil and is a plausible candidate to play a relevant role in the biotransformation of the surfactant under the conditions tested. The surfactant had no remarkable effects on the Actinobacteria and Acidobacteria fingerprints in soil, even when present at concentrations widely exceeding those reached in soil immediately after sludge application. TGGE fingerprinting provides a reliable and low time-consuming method for the monitoring of the bacterial community structure and dynamics, and we recommend its integration with the biological and chemical analyses usually applied in risk assessment of LAS in the environment.

Analyzing the photonic band gaps in two-dimensional plasma photonic crystals with fractal Sierpinski gasket structure based on the Monte Carlo method

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

Zhang, Hai-Feng, E-mail: hanlor@163.com; Key Laboratory of Radar Imaging and Microwave Photonics; Liu, Shao-Bin

2016-08-15

In this paper, the properties of photonic band gaps (PBGs) in two types of two-dimensional plasma-dielectric photonic crystals (2D PPCs) under a transverse-magnetic (TM) wave are theoretically investigated by a modified plane wave expansion (PWE) method where Monte Carlo method is introduced. The proposed PWE method can be used to calculate the band structures of 2D PPCs which possess arbitrary-shaped filler and any lattice. The efficiency and convergence of the present method are discussed by a numerical example. The configuration of 2D PPCs is the square lattices with fractal Sierpinski gasket structure whose constituents are homogeneous and isotropic. The type-1more » PPCs is filled with the dielectric cylinders in the plasma background, while its complementary structure is called type-2 PPCs, in which plasma cylinders behave as the fillers in the dielectric background. The calculated results reveal that the enough accuracy and good convergence can be obtained, if the number of random sampling points of Monte Carlo method is large enough. The band structures of two types of PPCs with different fractal orders of Sierpinski gasket structure also are theoretically computed for a comparison. It is demonstrate that the PBGs in higher frequency region are more easily produced in the type-1 PPCs rather than in the type-2 PPCs. Sierpinski gasket structure introduced in the 2D PPCs leads to a larger cutoff frequency, enhances and induces more PBGs in high frequency region. The effects of configurational parameters of two types of PPCs on the PBGs are also investigated in detail. The results show that the PBGs of the PPCs can be easily manipulated by tuning those parameters. The present type-1 PPCs are more suitable to design the tunable compacted devices.« less

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

Lawler, Keith V.; Childs, Bradley C.; Mast, Daniel S.

The molecular and electronic structures for the Group 7b heptoxides were investigated by computational methods as both isolated molecules and in the solid-state. The metal-oxygen-metal bending angle of the single molecule increased with increasing atomic number, with Re 2O 7 preferring a linear structure. Natural bond orbital and localized orbital bonding analyses indicate that there is a three-center covalent bond between the metal atoms and the bridging oxygen, and the increasing ionic character of the bonds favors larger bond angles. The calculations accurately reproduce the experimental crystal structures within a few percent. Analysis of the band structures and density ofmore » states shows similar bonding for all of the solid-state heptoxides, including the presence of the three-center covalent bond. DFT+U simulations show that PBE-D3 underpredicts the band gap by ~0.2 eV due to an under-correlation of the metal d conducting states. As a result, homologue and compression studies show that Re 2O 7 adopts a polymeric structure because the Re-oxide tetrahedra are easily distorted by packing stresses to form additional three-center covalent bonds.« less

First principles examination of electronic structure and optical features of 4H-GaN1-xPx polytype alloys

NASA Astrophysics Data System (ADS)

Laref, A.; Hussain, Z.; Laref, S.; Yang, J. T.; Xiong, Y. C.; Luo, S. J.

2018-04-01

By using first-principles calculations, we compute the electronic band structures and typical aspects of the optical spectra of hexagonally structured GaN1-xPx alloys. Although a type III-V semiconductor, GaP commonly possesses a zinc-blende structure with an indirect band gap; as such, it may additionally form hexagonal polytypes under specific growth conditions. The electronic structures and optical properties are calculated by combining a non-nitride III-V semiconductor and a nitride III-V semiconductor, as GaP and GaN crystallizing in a 4H polytype, with the N composition ranging between x = 0-1. For all studied materials, the energy gap is found to be direct. The optical properties of the hexagonal materials may illustrate the strong polarization dependence owing to the crystalline anisotropy. This investigation for GaN1-xPx alloys is anticipated to supply paramount information for applications in the visible/ultraviolet spectral regions. At a specific concentration, x, these alloys would be exclusively appealing candidates for solar-cell applications.

Improved target detection by IR dual-band image fusion

NASA Astrophysics Data System (ADS)

Adomeit, U.; Ebert, R.

2009-09-01

Dual-band thermal imagers acquire information simultaneously in both the 8-12 μm (long-wave infrared, LWIR) and the 3-5 μm (mid-wave infrared, MWIR) spectral range. Compared to single-band thermal imagers they are expected to have several advantages in military applications. These advantages include the opportunity to use the best band for given atmospheric conditions (e. g. cold climate: LWIR, hot and humid climate: MWIR), the potential to better detect camouflaged targets and an improved discrimination between targets and decoys. Most of these advantages have not yet been verified and/or quantified. It is expected that image fusion allows better exploitation of the information content available with dual-band imagers especially with respect to detection of targets. We have developed a method for dual-band image fusion based on the apparent temperature differences in the two bands. This method showed promising results in laboratory tests. In order to evaluate its performance under operational conditions we conducted a field trial in an area with high thermal clutter. In such areas, targets are hardly to detect in single-band images because they vanish in the clutter structure. The image data collected in this field trial was used for a perception experiment. This perception experiment showed an enhanced target detection range and reduced false alarm rate for the fused images compared to the single-band images.

Effect of intrinsic and extrinsic factors on the simulated D-band length of type I collagen.

PubMed

Varma, Sameer; Botlani, Mohsen; Hammond, Jeff R; Scott, H Larry; Orgel, Joseph P R O; Schieber, Jay D

2015-10-01

A signature feature of collagen is its axial periodicity visible in TEM as alternating dark and light bands. In mature, type I collagen, this repeating unit, D, is 67 nm long. This periodicity reflects an underlying packing of constituent triple-helix polypeptide monomers wherein the dark bands represent gaps between axially adjacent monomers. This organization is visible distinctly in the microfibrillar model of collagen obtained from fiber diffraction. However, to date, no atomistic simulations of this diffraction model under zero-stress conditions have reported a preservation of this structural feature. Such a demonstration is important as it provides the baseline to infer response functions of physiological stimuli. In contrast, simulations predict a considerable shrinkage of the D-band (11-19%). Here we evaluate systemically the effect of several factors on D-band shrinkage. Using force fields employed in previous studies we find that irrespective of the temperature/pressure coupling algorithms, assumed salt concentration or hydration level, and whether or not the monomers are cross-linked, the D-band shrinks considerably. This shrinkage is associated with the bending and widening of individual monomers, but employing a force field whose backbone dihedral energy landscape matches more closely with our computed CCSD(T) values produces a small D-band shrinkage of < 3%. Since this force field also performs better against other experimental data, it appears that the large shrinkage observed in earlier simulations is a force-field artifact. The residual shrinkage could be due to the absence of certain atomic-level details, such as glycosylation sites, for which we do not yet have suitable data. © 2015 Wiley Periodicals, Inc.

Isomerization Reaction of mer- to fac-Tris(2-phenylpyridinato-N,C2')Iridium(III) Monitored by Using Surface-Enhanced Raman Spectroscopy.

PubMed

Wu, Bo-Han; Huang, Min-Jie; Lai, Cheng-Chang; Cheng, Chien-Hong; Chen, I-Chia

2018-04-16

We developed a new method by enclosing the complex tris(2-phenylpyridinato-N,C2')Iridium(III), Ir(ppy) 3 with surfactant cetyltrimethylammonium bromide (CATB), coated with a thin layer of silica then bonded to the surface of silver nanoparticle. These samples were used to acquire surface-enhanced Raman scattering (SERS) spectra. The thickness of silica layer was controlled to have efficient phosphorescence quenching and Raman enhancement by metal nanoparticle. The SERS spectra of fac- and mer-Ir(ppy) 3 , recorded at 633 nm excitation, display distinct ring breathing mode features because the total symmetric vibrational bands were enhanced. This provides a convenient means to differentiate these isomers with great sensitivity and to study their isomerization process. A direct conversion reaction of mer- to fac- isomerization is identified with time constant 3.1 min when mer was irradiated with Xe light. Via thermal activation, under moderate conditions (pH 5.5 and 343 K), we observed an intermediate particularly with new bands 320/662 cm -1 after heating for 17.5 h, and then those bands disappeared to form fac-Ir(ppy) 3 . On the basis of DFT calculations, the intermediate is proposed to contain octahedral N-N Ir(ppy) 3 -HO-silica structure; band at 320 cm -1 is assigned to iridium oxygen stretching mode ν Ir-O of this intermediate. Under acidic conditions, pH 1-2 catalyzed by silanol in silica, byproduct with band at 353 cm -1 was observed. According to the SERS bands and the calculation, this byproduct is assigned to be iridium(III) siloxide, and the new band is assigned to ν Ir-O .

Phase Transition and Physical Properties of InS

NASA Astrophysics Data System (ADS)

Wang, Hai-Yan; Li, Xiao-Feng; Xu, Lei; Li, Xu-Sheng; Hu, Qian-Ku

2018-02-01

Using the crystal structure prediction method based on particle swarm optimization algorithm, three phases (Pnnm, C2/m and Pm-3m) for InS are predicted. The new phase Pm-3m of InS under high pressure is firstly reported in the work. The structural features and electronic structure under high pressure of InS are fully investigated. We predicted the stable ground-state structure of InS was the Pnnm phase and phase transformation of InS from Pnnm phase to Pm-3m phase is firstly found at the pressure of about 29.5 GPa. According to the calculated enthalpies of InS with four structures in the pressure range from 20 GPa to 45 GPa, we find the C2/m phase is a metastable phase. The calculated band gap value of about 2.08 eV for InS with Pnnm structure at 0 GPa agrees well with the experimental value. Moreover, the electronic structure suggests that the C2/m and Pm-3m phase are metallic phases. Supported by the National Natural Science Foundation of China under Grant Nos. 11404099, 11304140, 11147167 and Funds of Outstanding Youth of Henan Polytechnic University, China under Grant No. J2014-05

Electronic structure and metallization of cubic GdH{sub 3} under pressure: Ab initio many-body GW calculations

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

Kong, Bo, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn; Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018; Zhang, Yachao, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn

The electronic structures of the cubic GdH{sub 3} are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G{sub 0}W{sub 0} calculations give a fundamental band gap of 1.72 eV, while GGA+ GW{sub 0} or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localizationmore » of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn–Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH{sub 3} can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G{sub 0}W{sub 0} calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW{sub 0} and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G{sub 0}W{sub 0} calculations in the 4f-core case is the closest to the real result. By G{sub 0}W{sub 0} calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH{sub 3} occurs around 40 GPa, which might be a satisfied prediction.« less

Structural and electronic properties of armchair graphene nanoribbons under uniaxial strain

NASA Astrophysics Data System (ADS)

Qu, Li-Hua; Zhang, Jian-Min; Xu, Ke-Wei; Ji, Vincent

2014-02-01

We theoretically investigate the structures, relative stabilities and electronic properties of the armchair graphene nanoribbons (AGNRs) under uniaxial strain via first-principles calculations. The results show that, although each bond length decreases (increases) with increasing compression (tension) strain especially for the axial bonds a1, a4 and a7, the ribbon geometrical width d increases (decreases) with increasing compression (tension) strain due to the rotation of the zigzag bonds a2, a3, a5 and a6. For each nanoribbon, as expected, the lowest average energy corresponds to the unstrained state and the larger contract (elongate) deformation corresponds to the higher average energy. At a certain strain, the average energy increases with decreasing the ribbon width n. The average energy increases quadratically with the absolute value of the uniaxial strain, showing an elastic behavior. The dependence of the band gap on the strain is sensitive to the ribbon width n which can be classified into three distinct families n=3I, 3I+1 and 3I+2, where I is an integer. The ribbon width leads to oscillatory band gaps due to quantum confinement effect.

Density Functional Theory Calculations Revealing Metal-like Band Structures for Ultrathin Ge {111} and {211} Surface Layers.

PubMed

Tan, Chih-Shan; Huang, Michael Hsuan-Yi

2018-05-21

To find out if germanium should also possess facet-dependent electrical conductivity properties, surface state density functional theory (DFT) calculations were performed on 1-6 layers of Ge (100), (110), (111), and (211) planes. Tunable Ge (100) and (110) planes always present the same semiconducting band structure with a band gap of 0.67 eV expected of bulk germanium. In contrast, 1, 2, 4, and 5 layers of Ge (111) and (211) plane models show metal-like band structures with continuous density of states (DOS) throughout the entire band. For 3 and 6 layers of Ge (111) and (211) plane models, the normal semiconducting band structure was obtained. The plane layers with metal-like band structures also show Ge-Ge bond length deviations and bond distortions, as well as significantly different 4s and 4p frontier orbital electron count and their relative percentages integrated over the valence and conduction bands from those of the semiconducting state. These differences should contribute to strikingly dissimilar band structures. The calculation results suggest observation of facet-dependent electrical conductivity properties of germanium materials, and transistors made of germanium may also need to consider the facet effects with shrinking dimensions approaching 3 nm. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Mesoporous Ga-TiO₂: Role of Oxygen Vacancies for the Photocatalytic Degradation Under Visible Light.

PubMed

Myilsamy, M; Mahalakshmi, M; Subha, N; Murugesan, V

2018-02-01

Gallium doped mesoporous TiO2 with different weight percentages were synthesized by sol-gel method using Pluronic P123 as the structure directing template. The physico-chemical properties of all the synthesized catalysts were determined by XRD, TEM, SEM-EDAX, N2 adsorption-desorption studies, XPS, UV-vis DRS, FT-IR and photoluminescence spectroscopy. 1.0 wt% Ga-TiO2 exhibited the highest photocatalytic efficiency among all the synthesized materials under visible light due to the high surface area, reduced band gap and suppressed electron-hole recombination. Ga3+ ions substitutions for Ti4+ ions in TiO2 lattice created oxygen vacancies in TiO2 lattice, which created a defect energy level below the conduction band of TiO2 and hence the band gap was reduced. The oxygen vacancy defects was playing significant role to improve the adsorption of oxygen molecules, hydroxide ions and cationic rhodamine B (RhB) on TiO2 surface in an aqueous medium. The lifetime of the charge carriers was also enhanced by trapping the photogenerated electrons in oxygen vacancies and transferring them to the adsorbed O2 to produce superoxide anion radicals (O-. 2 ). The photo-induced holes at valence band reduced the adsorbed OH- ions and produced a large number of .OH radicals, which subsequently degraded the RhB. Hence oxygen vacancies created by gallium doping on TiO2 enhanced the photocatalytic efficiency for the degradation of RhB under visible light.

Synthesis and characterization of Mg2SiO4:Tb3+, Eu3+ phosphors for white light generation

NASA Astrophysics Data System (ADS)

Cho, Shinho

2016-09-01

The effect of Eu3+ codoping on the structural, morphological, and optical properties of Mg2SiO4:Tb3+ was investigated. The phosphor powders were synthesized by changing the molar concentration of Eu3+ at a fixed Tb3+ content of 5 mol% by using a conventional solid-state reaction. The X-ray diffraction patterns revealed that the crystal structure of all the phosphors, irrespective of the Eu3+ and the Tb3+ contents, showed an orthorhombic structure, and the surface morphology exhibited pebble-like crystalline grains. The emission spectra of Eu3+ and Tb3+-codoped Mg2SiO4 phosphors under an ultraviolet excitation of 252 nm consisted of one intense red band at 619 nm and five weak bands at 448, 488, 598, 658, and 707 nm originating from the transitions of Eu3+, in addition to the several emission bands located at 492, 552, 592, and 628 nm arising from the transitions of Tb3+. As the Eu3+ content was increased, the intensity of the main green emission band at 552 nm decreased markedly and disappeared at 10 mol% Eu3+, when complete energy transfer from Tb3+ to Eu3+ was observed. The results suggest that the emission wavelength and the luminescent intensity of the phosphors can be tuned by modulating the Eu3+ and the Tb3+ contents incorporated into the host matrix.

A first principles study of the mechanical, electronic, and vibrational properties of lead oxide

NASA Astrophysics Data System (ADS)

Zhuravlev, Yu. N.; Korabel'nikov, D. V.

2017-11-01

The first principles study of the crystal structure, chemical bonds, elastic and mechanical properties, electron energy band structure and density, and normal long-wave vibrations of nine phases of lead monoxide, dioxide, and tetraoxide has been performed under normal and external pressure within the framework of density functional theory (DFT) with the Perdew-Becke-Ernzerhof (PBE) gradient exchange-correlation functional and its hybrid version with a 25-% Hartree-Fock (HF) exchange contribution in the basis of localized atom orbitals. The behavior of physical parameters has been studied using the cold four- and threeparameter equations of state. The parameters of the crystal structures are in satisfactory agreement with experimental data, and elastic constants indicate their mechanical stability and anisotropy in the elastic properties. The elasticity, shear, and Young moduli, hardness, acoustic velocities, and Debye temperature of dioxide on the one hand and monoxide and tetraoxide on the other hand appreciably differ from each other. The difference between electron properties may be explained by the character of hybridization in the upper filled and lower empty energy bands as evident from the density of states. In monoxide, the indirect band gap width decreases with increasing pressure at a rate of 0.16 eV/GPa, and the direct band gap width increases at a rate of 0.13 eV/GPa. To identify crystalline phases, the frequencies and intensities of long-wave modes active in IR and Raman spectra have been calculated.

Electronic structure of germanium selenide investigated using ultra-violet photo-electron spectroscopy

NASA Astrophysics Data System (ADS)

Mishra, P.; Lohani, H.; Kundu, A. K.; Patel, R.; Solanki, G. K.; Menon, Krishnakumar S. R.; Sekhar, B. R.

2015-07-01

The valence band electronic structure of GeSe single crystals has been investigated using angle resolved photoemission spectroscopy (ARPES) and x-ray photoelectron spectroscopy. The experimentally observed bands from ARPES, match qualitatively with our LDA-based band structure calculations along the Γ-Z, Γ-Y and Γ-T symmetry directions. The valence band maximum occurs nearly midway along the Γ-Z direction, at a binding energy of -0.5 eV, substantiating the indirect band gap of GeSe. Non-dispersive features associated with surface states and indirect transitions have been observed. The difference in hybridization of Se and Ge 4p orbitals leads to the variation of dispersion along the three symmetry directions. The predominance of the Se 4pz orbitals, evidenced from theoretical calculations, may be the cause for highly dispersive bands along the Γ-T direction. Detailed electronic structure analysis reveals the significance of the cation-anion 4p orbitals hybridization in the valence band dispersion of IV-VI semiconductors. This is the first comprehensive report of the electronic structure of a GeSe single crystal using ARPES in conjugation with theoretical band structure analysis.

Pressure-induced phase transition of KTa1/2Nb1/2O3 solid solutions: A first-principles study

NASA Astrophysics Data System (ADS)

Zhang, Huadi; Liu, Bing; Zhang, Cong; Qiu, Chengcheng; Wang, Xuping; Zhang, Yuanyuan; Lv, Xianshun; Wei, Lei; Li, Qinggang

2018-05-01

The structures and electronic properties of KTa1/2Nb1/2O3 under high pressures have been investigated using the first-principles calculations. Three candidates with B site cation ordered along the [1 0 0], [1 1 0] and [1 1 1] directions are found stable under different pressures by thermodynamics, mechanics and dynamics stability criteria. Further electronic analysis indicates that three structures are semiconductors with different band-gap characteristics. The peculiar chemical bonds of Nb-O and Ta-O are expected to be related to the different electronegativity of the corresponding cations.

W-band PELDOR with 1 kW microwave power: molecular geometry, flexibility and exchange coupling.

PubMed

Reginsson, Gunnar W; Hunter, Robert I; Cruickshank, Paul A S; Bolton, David R; Sigurdsson, Snorri Th; Smith, Graham M; Schiemann, Olav

2012-03-01

A technique that is increasingly being used to determine the structure and conformational flexibility of biomacromolecules is Pulsed Electron-Electron Double Resonance (PELDOR or DEER), an Electron Paramagnetic Resonance (EPR) based technique. At X-band frequencies (9.5 GHz), PELDOR is capable of precisely measuring distances in the range of 1.5-8 nm between paramagnetic centres but the orientation selectivity is weak. In contrast, working at higher frequencies increases the orientation selection but usually at the expense of decreased microwave power and PELDOR modulation depth. Here it is shown that a home-built high-power pulsed W-band EPR spectrometer (HiPER) with a large instantaneous bandwidth enables one to achieve PELDOR data with a high degree of orientation selectivity and large modulation depths. We demonstrate a measurement methodology that gives a set of PELDOR time traces that yield highly constrained data sets. Simulating the resulting time traces provides a deeper insight into the conformational flexibility and exchange coupling of three bisnitroxide model systems. These measurements provide strong evidence that W-band PELDOR may prove to be an accurate and quantitative tool in assessing the relative orientations of nitroxide spin labels and to correlate those orientations to the underlying biological structure and dynamics. Copyright © 2012 Elsevier Inc. All rights reserved.

Prediction of the High Thermoelectric Performance of Pnictogen Dichalcogenide Layered Compounds with Quasi-One-Dimensional Gapped Dirac-like Band Dispersion

NASA Astrophysics Data System (ADS)

Ochi, Masayuki; Usui, Hidetomo; Kuroki, Kazuhiko

2017-12-01

Thermoelectric power generation has been recognized as one of the most important technologies, and high-performance thermoelectric materials have long been pursued. However, because of the large number of candidate materials, this quest is extremely challenging, and it has become clear that a firm theoretical concept from the viewpoint of band-structure engineering is needed. We theoretically demonstrate that pnictogen dichalcogenide layered compounds, which originally attracted attention as a family of superconductors and have recently been investigated as thermoelectric materials, can exhibit very high thermoelectric performance with elemental substitution. Specifically, we clarify a promising guiding principle for material design and find that LaOAsSe2, a material that has yet to be synthesized, has a power factor that is 6 times as large as that of the known compound LaOBiS2 and can exhibit a very large Z T under some plausible assumptions. This large enhancement of the thermoelectric performance originates from the quasi-one-dimensional gapped Dirac-like band dispersion, which is realized by the square-lattice network. We offer one ideal limit of the band structure for thermoelectric materials. Because our target materials have high controllability of constituent elements and feasibility of carrier doping, experimental studies along this line are eagerly awaited.

Rationally designed n-n heterojunction with highly efficient solar hydrogen evolution.

PubMed

Xu, Miao; Ye, Tiannan; Dai, Fang; Yang, Jindi; Shen, Jingmei; He, Qingquan; Chen, Wenlong; Liang, Na; Zai, Jiantao; Qian, Xuefeng

2015-04-13

In most of the reported n-n heterojunction photocatalysts, both the conduction and valence bands of one semiconductor are more negative than those of the other semiconductor. In this work, we designed and synthesized a novel n-n heterojunction photocatalyst, namely CdS-ZnWO4 heterojunctions, in which ZnWO4 has more negative conduction band and more positive valence band than those of CdS. The hydrogen evolution rate of CdS-30 mol %-ZnWO4 reaches 31.46 mmol h(-1)  g(-1) under visible light, which is approximately 8 and 755 times higher than that of pure CdS and ZnWO4 under similar conditions, respectively. The location of the surface active sites is researched and a plausible mechanism of performance enhancement by the tuning of the structure is proposed based on the photoelectrochemical characterization. The results illustrate that this kind of nonconventional n-n heterojunctions is also suitable and highly efficient for solar hydrogen evolution. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Integrative interactive visualization of crystal structure, band structure, and Brillouin zone

NASA Astrophysics Data System (ADS)

Hanson, Robert; Hinke, Ben; van Koevering, Matthew; Oses, Corey; Toher, Cormac; Hicks, David; Gossett, Eric; Plata Ramos, Jose; Curtarolo, Stefano; Aflow Collaboration

The AFLOW library is an open-access database for high throughput ab-initio calculations that serves as a resource for the dissemination of computational results in the area of materials science. Our project aims to create an interactive web-based visualization of any structure in the AFLOW database that has associate band structure data in a way that allows novel simultaneous exploration of the crystal structure, band structure, and Brillouin zone. Interactivity is obtained using two synchronized JSmol implementations, one for the crystal structure and one for the Brillouin zone, along with a D3-based band-structure diagram produced on the fly from data obtained from the AFLOW database. The current website portal (http://aflowlib.mems.duke.edu/users/jmolers/matt/website) allows interactive access and visualization of crystal structure, Brillouin zone and band structure for more than 55,000 inorganic crystal structures. This work was supported by the US Navy Office of Naval Research through a Broad Area Announcement administered by Duke University.

Symmetry-guaranteed nodal-line semimetals in an fcc lattice

NASA Astrophysics Data System (ADS)

Kawakami, Takuto; Hu, Xiao

2017-12-01

We demonstrate theoretically that nodal-line semimetals (NLSs) can be realized in an fcc lattice with orbitals belonging to the same irreducible representation, such as {px,py,pz} or {dx y,dy z,dz x} orbitals on every lattice site. The three orbitals are divided into two subgroups in terms of the parity with respect to the mirror reflections on high-symmetry planes of the fcc lattice, which, with rotation symmetry, endows symmetry-guaranteed NL passing through W points in the Brillouin zone. Depending on the parameters, there also appears an accidental NL around the Γ point. We notice that the symmetry-guaranteed NL addressed in the present work can be found in band structures of elemental solids taking the fcc structure, such as Cu, Ag, Au, In, Ga, etc., as well as opal, which is an fcc photonic crystal of SiO2 spheres. Furthermore, we clarify that the fcc lattice of Si spheres exhibits a NL in a frequency band where no other photonic band exists, which provides a unique platform to realize topological NLSs under intensive search, and can be explored for achieving slow light.

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.

Band structure engineering of 2D materials using patterned dielectric superlattices.

PubMed

Forsythe, Carlos; Zhou, Xiaodong; Watanabe, Kenji; Taniguchi, Takashi; Pasupathy, Abhay; Moon, Pilkyung; Koshino, Mikito; Kim, Philip; Dean, Cory R

2018-05-07

The ability to manipulate electrons in two-dimensional materials with external electric fields provides a route to synthetic band engineering. By imposing artificially designed and spatially periodic superlattice potentials, electronic properties can be further altered beyond the constraints of naturally occurring atomic crystals 1-5 . Here, we report a new approach to fabricate high-mobility superlattice devices by integrating surface dielectric patterning with atomically thin van der Waals materials. By separating the device assembly and superlattice fabrication processes, we address the intractable trade-off between device processing and mobility degradation that constrains superlattice engineering in conventional systems. The improved electrostatics of atomically thin materials allows smaller wavelength superlattice patterns relative to previous demonstrations. Moreover, we observe the formation of replica Dirac cones in ballistic graphene devices with sub-40 nm wavelength superlattices and report fractal Hofstadter spectra 6-8 under large magnetic fields from superlattices with designed lattice symmetries that differ from that of the host crystal. Our results establish a robust and versatile technique for band structure engineering of graphene and related van der Waals materials with dynamic tunability.

Cathodoluminescent UV-radiation sources

NASA Astrophysics Data System (ADS)

Vereschagina, N. Y.; Danilkin, M. I.; Kazaryan, M. A.; Ozol, D. I.; Sheshin, E. P.; Spassky, D. A.

2018-04-01

Mercury-free UV-radiation sources are described. An electron beam similar to cathode-ray tubes (CRT) excites a luminescent material in a vacuum bulb. A high density of excitation requires the cathode and the luminescent material to be resistant for that and provide the extended lifetime of the UV-radiation source. Carbon fibre and nano-carbon based field-emission cathodes produce long lasting stable emission with a high current density (up to 0.3-0.5 A/cm2 ). Li2B4O7:Cu and Li2B4O7:Ag luminescent ceramics survive under high radiation doses and provide UV luminescence bands peaked at 360-370 nm and 270 nm, respectively. The luminescence band at 360-370 nm has a good overlap with the fundamental absorption edge of TiO2, which is known as a photo-catalyst in air and water cleaning systems. The luminescence band at 270 nm overlaps with DNA absorption and provides a direct disinfection effect. We suggest the structure of complex luminescence centres and energy transfer mechanisms. The electron structure of lithium tetraborate and the contribution of impurities are also discussed in paper.

A projection-free method for representing plane-wave DFT results in an atom-centered basis

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

Dunnington, Benjamin D.; Schmidt, J. R., E-mail: schmidt@chem.wisc.edu

2015-09-14

Plane wave density functional theory (DFT) is a powerful tool for gaining accurate, atomic level insight into bulk and surface structures. Yet, the delocalized nature of the plane wave basis set hinders the application of many powerful post-computation analysis approaches, many of which rely on localized atom-centered basis sets. Traditionally, this gap has been bridged via projection-based techniques from a plane wave to atom-centered basis. We instead propose an alternative projection-free approach utilizing direct calculation of matrix elements of the converged plane wave DFT Hamiltonian in an atom-centered basis. This projection-free approach yields a number of compelling advantages, including strictmore » orthonormality of the resulting bands without artificial band mixing and access to the Hamiltonian matrix elements, while faithfully preserving the underlying DFT band structure. The resulting atomic orbital representation of the Kohn-Sham wavefunction and Hamiltonian provides a gateway to a wide variety of analysis approaches. We demonstrate the utility of the approach for a diverse set of chemical systems and example analysis approaches.« less

Modulation of band gap by an applied electric field in BN-based heterostructures

NASA Astrophysics Data System (ADS)

Luo, M.; Xu, Y. E.; Zhang, Q. X.

2018-05-01

First-principles density functional theory (DFT) calculations are performed on the structural and electronic properties of the SiC/BN van der Waals (vdW) heterostructures under an external electric field (E-field). Our results reveal that the SiC/BN vdW heterostructure has a direct band gap of 2.41 eV in the raw. The results also imply that electrons are likely to transfer from BN to SiC monolayer due to the deeper potential of BN monolayer. It is also observed that, by applying an E-field, ranging from -0.50 to +0.65 V/Å, the band gap decreases from 2.41 eV to zero, which presents a parabola-like relationship around 0.0 V/Å. Through partial density of states (PDOS) plots, it is revealed that, p orbital of Si, C, B, and N atoms are responsible for the significant variations of band gap. These obtained results predict that, the electric field tunable band gap of the SiC/BN vdW heterostructures carries potential applications for nanoelectronics and spintronic device applications.

Synthesis, DFT band structure calculations, optical and photoelectrical characterizations of the novel 5-hydroxy-4-methoxy-7-oxo-7H-furo[3,2-g]chromene-6-carbonitrile (HMOFCC)

NASA Astrophysics Data System (ADS)

Ibrahim, Magdy A.; Halim, Shimaa Abdel; Roushdy, N.; Farag, A. A. M.; El-Gohary, Nasser M.

2017-11-01

Reaction of 4-methoxy-5-oxo-5H-furo[3,2-g]chromene-6-carboxaldehyde (1) with hydroxylamine hydrochloride resulted in ring transformation producing the novel 5-hydroxy-4-methoxy-7-oxo-7H-furo[3,2-g]chromene-6-carbonitrile (HMOFCC). The structure was deduced based on its correct elemental analysis and spectral data (IR, 1H NMR, 13C NMR and mass spectra). The geometries of the HMOFCC were completely optimized by means of DFT-B3LYP/6-311++G (d,p) theoretical level. The ground state properties such as; total energy, the energy of HOMO and LUMO and Mulliken atomic charges were also determined. In addition, the two solvents; polar (methanol) and nonpolar (dioxane) were utilized to extract the electronic absorption spectra. The assignment of the detected bands was discussed by TD-DFT calculations. A cauliflower-like, as well as, needle-like leaves morphologies were observed using scanning electron microscope images. Two direct optical band gaps were extracted from the photon energy dependence of absorption coefficient at the band edges and found to be 1.16 and 2.56 eV. A characteristic emission peak of photoluminescence spectrum was observed and shifted depending on the solvent type. A remarkable rectification characteristic of HMOFCC/p-Si heterojunction confirms the diode-like behavior. The main important parameters like series resistance, shunt resistance and reverse saturation current show illumination dependence under influence of the illumination intensity range 20-100 mW/cm2. The heterojunction based HMOFCC showed phototransient properties under various illumination intensities which give the recommendation for the studied heterojunction in the field of optoelectronic device application.

Effect of the structure distortion on the high photocatalytic performance of C60/g-C3N4 composite

NASA Astrophysics Data System (ADS)

Ma, Xiaojuan; Li, Xinru; Li, Mengmeng; Ma, Xiangchao; Yu, Lin; Dai, Ying

2017-08-01

C60/g-C3N4 composite was reported experimentally to be of high photocatalytic activity in degrading organics. To investigate the underlying mechanism of high photocatalytic performance, the structural and electronic properties of g-C3N4 monolayers with adsorbing and removing fullerene C60 are studied by means of density functional theory calculations. After 25 possible configurations examination, it is found that C60 prefers to stay upon the ;junction nitrogen; with the carbon atom of fullerene being nearest to monolayers. Correspondingly, a type-I band alignment appears. Our results further demonstrate that the adsorption of C60 can lead to an irreversible structure distortion for g-C3N4 from flat to wrinkle, which plays a crucial role in improving photocatalytic performance other than the separation of carriers at interface due to the formation of type-II heterojunctions as previous report. Compared to flat one, the light absorption of wrinkled structure shows augmented, the valence band maximum shifts towards lower position along with a stronger photo-oxidation capability. Interestingly, the results indicate that the energy, light absorption and band edge all have a particular relationship with wrinkle degree. The work presented here can be helpful to understand the mechanism behind the better photocatalytic performance for C60 modified g-C3N4.

In-plane, commensurate GaN/AlN junctions: single-layer composite structures, multiple quantum wells and quantum dots

NASA Astrophysics Data System (ADS)

Durgun, Engin; Onen, Abdullatif; Kecik, Deniz; Ciraci, Salim

In-plane composite structures constructed of the stripes or core/shells of single-layer GaN and AlN, which are joined commensurately display diversity of electronic properties, that can be tuned by the size of their constituents. In heterostructures, the dimensionality of electrons change from 2D to 1D upon their confinements in wide constituent stripes leading to the type-I band alignment and hence multiple quantum well structure in the direct space. The δ-doping of one wide stripe by other narrow stripe results in local narrowing or widening of the band gap. The direct-indirect transition of the fundamental band gap of composite structures can be attained depending on the odd or even values of formula unit in the armchair edged heterojunction. In a patterned array of GaN/AlN core/shells, the dimensionality of the electronic states are reduced from 2D to 0D forming multiple quantum dots in large GaN-cores, while 2D electrons propagate in multiply connected AlN shell as if they are in a supercrystal. These predictions are obtained from first-principles calculations based on density functional theory on single-layer GaN and AlN compound semiconductors which were synthesized recently. This work was supported by the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No 115F088.

Electronic structures of [001]- and [111]-oriented InSb and GaSb free-standing nanowires

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

Liao, Gaohua; Department of Applied Physics and Key Laboratory for Micro-Nano Physics and Technology of Hunan Province, Hunan University, Changsha 410082; Luo, Ning

We report on a theoretical study of the electronic structures of InSb and GaSb nanowires oriented along the [001] and [111] crystallographic directions. The nanowires are described by atomistic, tight-binding models, including spin-orbit interaction. The band structures and the wave functions of the nanowires are calculated by means of a Lanczos iteration algorithm. For the [001]-oriented InSb and GaSb nanowires, the systems with both square and rectangular cross sections are considered. Here, it is found that all the energy bands are doubly degenerate. Although the lowest conduction bands in these nanowires show good parabolic dispersions, the top valence bands showmore » rich and complex structures. In particular, the topmost valence bands of the nanowires with a square cross section show a double maximum structure. In the nanowires with a rectangular cross section, this double maximum structure is suppressed, and the top valence bands gradually develop into parabolic bands as the aspect ratio of the cross section is increased. For the [111]-oriented InSb and GaSb nanowires, the systems with hexagonal cross sections are considered. It is found that all the bands at the Γ-point are again doubly degenerate. However, some of them will split into non-degenerate bands when the wave vector moves away from the Γ-point. Although the lowest conduction bands again show good parabolic dispersions, the topmost valence bands do not show the double maximum structure. Instead, they show a single maximum structure with its maximum at a wave vector slightly away from the Γ-point. The wave functions of the band states near the band gaps of the [001]- and [111]-oriented InSb and GaSb nanowires are also calculated and are presented in terms of probability distributions in the cross sections. It is found that although the probability distributions of the band states in the [001]-oriented nanowires with a rectangular cross section could be qualitatively described by one-band effective mass theory, the probability distributions of the band states in the [001]-oriented nanowires with a square cross section and the [111]-oriented nanowires with a hexagonal cross section show characteristic patterns with symmetries closely related to the irreducible representations of the relevant double point groups and, in general, go beyond the prediction of a simple one-band effective mass theory. We also investigate the effects of quantum confinement on the band structures of the [001]- and [111]-oriented InSb and GaSb nanowires and present an empirical formula for the description of quantization energies of the band edge states in the nanowires, which could be used to estimate the enhancement of the band gaps of the nanowires as a result of quantum confinement. The size dependencies of the electron and hole effective masses in these nanowires are also investigated and discussed.« less

Electronic structures of [001]- and [111]-oriented InSb and GaSb free-standing nanowires

NASA Astrophysics Data System (ADS)

Liao, Gaohua; Luo, Ning; Yang, Zhihu; Chen, Keqiu; Xu, H. Q.

2015-09-01

We report on a theoretical study of the electronic structures of InSb and GaSb nanowires oriented along the [001] and [111] crystallographic directions. The nanowires are described by atomistic, tight-binding models, including spin-orbit interaction. The band structures and the wave functions of the nanowires are calculated by means of a Lanczos iteration algorithm. For the [001]-oriented InSb and GaSb nanowires, the systems with both square and rectangular cross sections are considered. Here, it is found that all the energy bands are doubly degenerate. Although the lowest conduction bands in these nanowires show good parabolic dispersions, the top valence bands show rich and complex structures. In particular, the topmost valence bands of the nanowires with a square cross section show a double maximum structure. In the nanowires with a rectangular cross section, this double maximum structure is suppressed, and the top valence bands gradually develop into parabolic bands as the aspect ratio of the cross section is increased. For the [111]-oriented InSb and GaSb nanowires, the systems with hexagonal cross sections are considered. It is found that all the bands at the Γ-point are again doubly degenerate. However, some of them will split into non-degenerate bands when the wave vector moves away from the Γ-point. Although the lowest conduction bands again show good parabolic dispersions, the topmost valence bands do not show the double maximum structure. Instead, they show a single maximum structure with its maximum at a wave vector slightly away from the Γ-point. The wave functions of the band states near the band gaps of the [001]- and [111]-oriented InSb and GaSb nanowires are also calculated and are presented in terms of probability distributions in the cross sections. It is found that although the probability distributions of the band states in the [001]-oriented nanowires with a rectangular cross section could be qualitatively described by one-band effective mass theory, the probability distributions of the band states in the [001]-oriented nanowires with a square cross section and the [111]-oriented nanowires with a hexagonal cross section show characteristic patterns with symmetries closely related to the irreducible representations of the relevant double point groups and, in general, go beyond the prediction of a simple one-band effective mass theory. We also investigate the effects of quantum confinement on the band structures of the [001]- and [111]-oriented InSb and GaSb nanowires and present an empirical formula for the description of quantization energies of the band edge states in the nanowires, which could be used to estimate the enhancement of the band gaps of the nanowires as a result of quantum confinement. The size dependencies of the electron and hole effective masses in these nanowires are also investigated and discussed.

Increased visible-light photocatalytic activity of TiO2 via band gap manipulation

NASA Astrophysics Data System (ADS)

Pennington, Ashley Marie

Hydrogen gas is a clean burning fuel that has potential applications in stationary and mobile power generation and energy storage, but is commercially produced from non-renewable fossil natural gas. Using renewable biomass as the hydrocarbon feed instead could provide sustainable and carbon-neutral hydrogen. We focus on photocatalytic oxidation and reforming of methanol over modified titanium dioxide (TiO2) nanoparticles to produce hydrogen gas. Methanol is used as a model for biomass sugars. By using a photocatalyst, we aim to circumvent the high energy cost of carrying out endothermic reactions at commercial scale. TiO2 is a semiconductor metal oxide of particular interest in photocatalysis due to its photoactivity under ultraviolet illumination and its stability under catalytic reaction conditions. However, TiO2 primarily absorbs ultraviolet light, with little absorption of visible light. While an effective band gap for absorbance of photons from visible light is 1.7 eV, TiO2 polymorphs rutile and anatase, have band gaps of 3.03 eV and 3.20 eV respectively, which indicate ultraviolet light. As most of incident solar radiation is visible light, we hypothesize that decreasing the band gap of TiO2 will increase the efficiency of TiO2 as a visible-light active photocatalyst. We propose to modify the band gap of TiO2 by manipulating the catalyst structure and composition via metal nanoparticle deposition and heteroatom doping in order to more efficiently utilize solar radiation. Of the metal-modified Degussa P25 TiO2 samples (P25), the copper and nickel modified samples, 1%Cu/P25 and 1%Ni/P25 yielded the lowest band gap of 3.05 eV each. A difference of 0.22 eV from the unmodified P25. Under visible light illumination 1%Ni/P25 and 1%Pt/P25 had the highest conversion of methanol of 9.9% and 9.6%, respectively.

Dirac State in Giant Magnetoresistive Materials

NASA Astrophysics Data System (ADS)

Wu, Y.; Jo, N. H.; Ochi, M.; Huang, L.; Mou, D.; Kong, T.; Mun, E.; Wang, L.; Lee, Y.; Bud'Ko, S. L.; Canfield, P. C.; Trivedi, N.; Arito, R.; Kaminski, A.

We use ultrahigh resolution, tunable, vacuum ultraviolet laser-based angle-resolved photoemission spectroscopy (ARPES) to study the electronic properties of materials that recently were discovered to display titanic magnetoresistance. We find that that several of these materials have Dirac-like features in their band structure. In some materials those features are ``ordinary'' Dirac cones, while in others the linear Dirac dispersion of two crossing bands forms a linear object in 3D momentum space. Our observation poses an important question about the role of Dirac dispersion in the unusually high, non-saturating magnetoresistance of these materials. Research was supported by the US DOE, Office of Basic Energy Sciences under Contract No. DE-AC02-07CH11358; Gordon and Betty Moore Foundation EPiQS Initiative (Grant No. GBMF4411); CEM, a NSF MRSEC, under Grant No. DMR-1420451.

A numerical study of the nanoribbon field-effect transistors under the ballistic and dissipative transport

NASA Astrophysics Data System (ADS)

Ghoreishi, Seyed Saleh; Yousefi, Reza; Saghafi, Kamyar; Aderang, Habib

2017-08-01

In this article, a detailed performance comparison is made between ballistic and dissipative quantum transport of metal oxide semicondutor-like graphene nanoribbon field-effect transistor, in ON and OFF-state conditions. By the self-consistent mode-space non-equilibrium Green's function approach, inter- and intraband scattering is accounted and the role of acoustic and optical phonon scattering on the performance of the devices is evaluated. We found that in this structure the dominant mechanism of scattering changes according to the ranges of voltage bias. Under large biasing conditions, the influence of optical phonon scattering becomes important. Also, the ambipolar and OFF-current are impressed by the phonon-assisted band-to-band tunneling and increased considerably compared to the ballistic conditions, although sub-threshold swing degrades due to optical phonon scattering.

The refractive index and electronic gap of water and ice increase with increasing pressure

PubMed Central

Pan, Ding; Wan, Quan; Galli, Giulia

2014-01-01

Determining the electronic and dielectric properties of water at high pressure and temperature is an essential prerequisite to understand the physical and chemical properties of aqueous environments under supercritical conditions, for example, in the Earth interior. However, optical measurements of compressed ice and water remain challenging, and it has been common practice to assume that their band gap is inversely correlated with the measured refractive index, consistent with observations reported for hundreds of materials. Here we report ab initio molecular dynamics and electronic structure calculations showing that both the refractive index and the electronic gap of water and ice increase with increasing pressure, at least up to 30 GPa. Subtle electronic effects, related to the nature of interband transitions and band edge localization under pressure, are responsible for this apparently anomalous behaviour. PMID:24861665

Experiment and simulation on one-dimensional plasma photonic crystals

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

Zhang, Lin; Ouyang, Ji-Ting, E-mail: jtouyang@bit.edu.cn

2014-10-15

The transmission characteristics of microwaves passing through one-dimensional plasma photonic crystals (PPCs) have been investigated by experiment and simulation. The PPCs were formed by a series of discharge tubes filled with argon at 5 Torr that the plasma density in tubes can be varied by adjusting the discharge current. The transmittance of X-band microwaves through the crystal structure was measured under different discharge currents and geometrical parameters. The finite-different time-domain method was employed to analyze the detailed properties of the microwaves propagation. The results show that there exist bandgaps when the plasma is turned on. The properties of bandgaps depend onmore » the plasma density and the geometrical parameters of the PPCs structure. The PPCs can perform as dynamical band-stop filter to control the transmission of microwaves within a wide frequency range.« less

A repetitive S-band long-pulse relativistic backward-wave oscillator.

PubMed

Jin, Zhenxing; Zhang, Jun; Yang, Jianhua; Zhong, Huihuang; Qian, Baoliang; Shu, Ting; Zhang, Jiande; Zhou, Shengyue; Xu, Liurong

2011-08-01

This paper presents both numerical and experimental studies of a repetitive S-band long-pulse relativistic backward-wave oscillator. The dispersion relation curve of the main slow-wave structure is given by the numerical calculation. Experimental results show that a 1 GW microwaves with pulse duration of about 100 ns (full width of half magnitude) under 10 Hz repetitive operation mode are obtained. The microwave frequency is 3.6 GHz with the dominant mode of TM(01), and power conversion efficiency is about 20%. The single pulse energy is about 100 J. The experimental results are in good agreement with the simulation ones. By analyzing the experimental phenomenon, we obtain the conclusion that the explosive emission on the surface of the electrodynamics structure in intense radio frequency field mainly leads to the earlier unexpected termination of microwave output.

Electronic structures of anatase (TiO2)1-x(TaON)x solid solutions: a first-principles study.

PubMed

Dang, Wenqiang; Chen, Hungru; Umezawa, Naoto; Zhang, Junying

2015-07-21

Sensitizing wide band gap photo-functional materials under visible-light irradiation is an important task for efficient solar energy conversion. Although nitrogen doping into anatase TiO2 has been extensively studied for this purpose, it is hard to increase the nitrogen content in anatase TiO2 because of the aliovalent nitrogen substituted for oxygen, leading to the formation of secondary phases or defects that hamper the migration of photoexcited charge carriers. In this paper, electronic structures of (TiO2)1-x(TaON)x (0 ≤ x ≤ 1) solid solutions, in which the stoichiometry is satisfied with the co-substitution of Ti for Ta along with O for N, are investigated within the anatase crystal structure using first-principles calculations. Our computational results show that the solid solutions have substantially narrower band gaps than TiO2, without introducing any localized energy states in the forbidden gap. In addition, in comparison with the pristine TiO2, the solid solution has a direct band gap when the content of TaON exceeds 0.25, which is advantageous to light absorption. The valence band maximum (VBM) of the solid solutions, which is mainly composed of N 2p states hybridized with O 2p, Ti 3d or Ta 5d orbitals, is higher in energy than that of pristine anatase TiO2 consisting of non-bonding O 2p states. On the other hand, incorporating TaON into TiO2 causes the formation of d-d bonding states through π interactions and substantially lowers the conduction band minimum (CBM) because of the shortened distance between some metal atoms. As a result, the anatase (TiO2)1-x(TaON)x is expected to become a promising visible-light absorber. In addition, some atomic configurations are found to possess exceptionally narrow band gaps.

Role of 5f electrons in the structural stability of light actinide (Th-U) mononitrides under pressure.

PubMed

Modak, P; Verma, Ashok K

2016-03-28

Pressure induced structural sequences and their mechanism for light actinide (Th-U) mononitrides were studied as a function of 5f-electron number using first-principles total energy and electronic structure calculations. Zero pressure lattice constants, bulk module and C11 elastic module vary systematically with 5f-electron number implying its direct role on crystal binding. There is a critical 5f-electron number below which the system makes B1-B2 and above it B1-R3̄m-B2 structural sequence under pressure. Also, the B1-B2 transition pressure increases with increasing 5f-electron number whereas an opposite trend is obtained for the B1-R3̄m transition pressure. The ascending of N p anti-bonding states through the Fermi level at high pressure is responsible for the structural instability of the system. Above the critical 5f-electron number in the system a narrow 5f-band occurs very close to the Fermi level which allows the system to lower its symmetry via band Jahn-Teller type lattice distortion and the system undergoes a B1-R3̄m phase transition. However, below the critical 5f-electron number this mechanism is not favorable due to a lack of sufficient 5f-state occupancy and thus the system undergoes a B1-B2 phase transition like other ionic solids.

A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane.

PubMed

Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

2013-05-14

We report a detailed theoretical study of the structural and vibrational properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave pseudopotential code with either the local density approximation, the generalized gradient approximation, or with a correction to include van der Waals interactions. Our calculated equilibrium lattice parameters and volume using a dispersion correction are found to be in reasonable agreement with the experimental results. Also, our calculations reproduce the experimental trends in the structural properties at high pressure. We found a discontinuity in the bond length, bond angles, and also a weakening of hydrogen bond strength in the pressure range from 10 to 12 GPa, picturing the structural transition from phase I to phase II. Moreover, we predict the elastic constants of solid nitromethane and find that the corresponding bulk modulus is in good agreement with experiments. The calculated elastic constants show an order of C11> C22 > C33, indicating that the material is more compressible along the c-axis. We also calculated the zone center vibrational frequencies and discuss the internal and external modes of this material under pressure. From this, we found the softening of lattice modes around 8-11 GPa. We have also attempted the quasiparticle band structure of solid nitromethane with the G0W0 approximation and found that nitromethane is an indirect band gap insulator with a value of the band gap of about 7.8 eV with G0W0 approximation. Finally, the optical properties of this material, namely the absorptive and dispersive part of the dielectric function, and the refractive index and absorption spectra are calculated and the contribution of different transition peaks of the absorption spectra are analyzed. The static dielectric constant and refractive indices along the three inequivalent crystallographic directions indicate that this material has a considerable optical anisotropy.

Molecular and electronic structures of M 2O 7 (M = Mn, Tc, Re)

DOE PAGES

Lawler, Keith V.; Childs, Bradley C.; Mast, Daniel S.; ...

2017-02-21

The molecular and electronic structures for the Group 7b heptoxides were investigated by computational methods as both isolated molecules and in the solid-state. The metal-oxygen-metal bending angle of the single molecule increased with increasing atomic number, with Re 2O 7 preferring a linear structure. Natural bond orbital and localized orbital bonding analyses indicate that there is a three-center covalent bond between the metal atoms and the bridging oxygen, and the increasing ionic character of the bonds favors larger bond angles. The calculations accurately reproduce the experimental crystal structures within a few percent. Analysis of the band structures and density ofmore » states shows similar bonding for all of the solid-state heptoxides, including the presence of the three-center covalent bond. DFT+U simulations show that PBE-D3 underpredicts the band gap by ~0.2 eV due to an under-correlation of the metal d conducting states. As a result, homologue and compression studies show that Re 2O 7 adopts a polymeric structure because the Re-oxide tetrahedra are easily distorted by packing stresses to form additional three-center covalent bonds.« less

Synthesis and photochemical properties of ferrotitanate In4FeTi3O13.5 with layer structure

NASA Astrophysics Data System (ADS)

Liu, Xuanxuan; Huang, Yanlin; Qin, Chuanxiang; Seo, Hyo Jin

2018-01-01

In4FeTi3O13.5 (InTi0.75Fe0.25O3.375) semiconductor was prepared via sol-gel citrate-complexation synthesis. This ferrotitanate derives from a solid-solution with InFeO3:In2Ti2O7 = 2:3. Phase formation and crystal structure of the sample were confirmed via XRD Rietveld refinement. Structural analyses indicated that there were two dimensional layers in the structure. The mutual repulsion in the layers induces great displacements of oxygen ions. The optical properties of In4FeTi3O13.5 nanoparticles were investigated. The direct allowed band gap (2.56 eV) shows a characteristic charge-transfer (CT) transitions of (O2p + Fe3d) → (Ti/Fe)3d in visible-light region. The band structure and energy positions were discussed. In4FeTi3O13.5 nanoparticles are demonstrated to be efficient for the photodegradation of Rhodamine B (RhB) under visible light irradiation (λ > 420 nm). The photocatalytic activities were attributed to the special layer structure and the catalytic mediators of multivalent Ti4+/3+ and Fe3+/2+ confirmed by XPS measurements.

The investigation of topological phase of Gd1-xYxAuPb (x = 0, 0.25, 0.5, 0.75, 1) alloys under hydrostatic pressure

NASA Astrophysics Data System (ADS)

Saeidi, Parviz; Nourbakhsh, Zahra

2018-04-01

Topological phase of Gd1-xYxAuPb (x = 0, 0.25, 0.5, 0.75, 1) alloys have been studied utilizing density function theory by WIEN2k code. The generalized gradient approximation (GGA), generalized gradient approximation plus Hubbard parameter (GGA + U), Modified Becke and Johnson (MBJ) and GGA Engel-vosko in the presence of spin orbit coupling have been used to investigate the topological band structure of Gd1-xYxAuPb alloys at zero pressure. The topological phase and band order of these alloys within GGA and GGA + U approaches under hydrostatic pressure are also investigated. We find that under hydrostatic pressure in some percentages of Gd1-xYxAuPb (x = 0, 0.25, 0.5, 0.75, 1) alloys in both GGA and GGA + U approaches, the trivial topological phase is converted into nontrivial topological phase. In addition, the band inversion strength versus lattice constant of these alloys is studied. Moreover, the schematic plan is represented in order to show the trivial and nontrivial topological phase of Gd1-xYxAuPb (x = 0, 0.25, 0.5, 0.75, 1) alloys in both GGA and GGA + U approaches.

Electride and superconductivity behaviors in Mn5Si3-type intermetallics

NASA Astrophysics Data System (ADS)

Zhang, Yaoqing; Wang, Bosen; Xiao, Zewen; Lu, Yangfan; Kamiya, Toshio; Uwatoko, Yoshiya; Kageyama, Hiroshi; Hosono, Hideo

2017-08-01

Electrides are unique in the sense that they contain localized anionic electrons in the interstitial regions. Yet they exist with a diversity of chemical compositions, especially under extreme conditions, implying generalized underlying principles for their existence. What is rarely observed is the combination of electride state and superconductivity within the same material, but such behavior would open up a new category of superconductors. Here, we report a hexagonal Nb5Ir3 phase of Mn5Si3-type structure that falls into this category and extends the electride concept into intermetallics. The confined electrons in the one-dimensional cavities are reflected by the characteristic channel bands in the electronic structure. Filling these free spaces with foreign oxygen atoms serves to engineer the band topology and increase the superconducting transition temperature to 10.5 K in Nb5Ir3O. Specific heat analysis indicates the appearance of low-lying phonons and two-gap s-wave superconductivity. Strong electron-phonon coupling is revealed to be the pairing glue with an anomalously large ratio between the superconducting gap Δ0 and Tc, 2Δ0/kBTc = 6.12. The general rule governing the formation of electrides concerns the structural stability against the cation filling/extraction in the channel site.

Defect engineering of complex semiconductor alloys: Cu2-2xMxO1-yXy

NASA Astrophysics Data System (ADS)

Lany, Stephan; Stevanovic, Vladan

2013-03-01

The electrical properties of semiconductors are generally controlled via doping, i.e., the incorporation of dilute concentrations of aliovalent impurity atoms, whereas the band structure properties (gap, effective masses, optical properties) are manipulated by alloying, i.e., the incorporation of much larger amounts of isovalent elements. Theoretical approaches usually address either doping or alloying, but rarely both problems at the same time. By combining defect supercell calculations, GW quasi-particle energy calculation, and thermodynamic modeling, we study the range of electrical and band structure properties accessible by alloying aliovalent cations (M = Mg, Zn, Cd) and isovalent anions (X = S, Se) in Cu2O. In order to extend dilute defect models to higher concentrations, we take into account the association/dissociation of defect pairs and complexes, as well as the composition dependence of the band gap and the band edge energies. Considering a composition window for the Cu2-2xMxO1-yXy alloys of 0 <= (x,y) <= 0.2, we predict a wide range of possible band gaps from 1.7 to 2.6 eV, and net doping concentrations between p = 1019 cm-3 and n = 1017cm-3, notably achieving type conversion from p- to n-type at Zn or Cd compositions around x = 0.1. This work is supported as part of the SunShot initiative by the U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy under Contract No. DE-AC36-08GO28308 to NREL.

From Ba{sub 3}Ta{sub 5}O{sub 14}N to LaBa{sub 2}Ta{sub 5}O{sub 13}N{sub 2}: Decreasing the optical band gap of a photocatalyst

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

Anke, B.; Bredow, T.; Pilarski, M.

Yellow LaBa{sub 2}Ta{sub 5}O{sub 13}N{sub 2} was successfully synthesized as phase-pure material crystallizing isostructurally to previously reported Ba{sub 3}Ta{sub 5}O{sub 14}N and mixed-valence Ba{sub 3}Ta{sup V}{sub 4}Ta{sup IV}O{sub 15}. The electronic structure of LaBa{sub 2}Ta{sub 5}O{sub 13}N{sub 2} was studied theoretically with the range-separated hybrid method HSE06. The most stable structure was obtained when lanthanum was placed on 2a and nitrogen on 4h sites confirming Pauling's second rule. By incorporating nitrogen, the measured band gap decreases from ∼3.8 eV for the oxide via 2.74 eV for Ba{sub 3}Ta{sub 5}O{sub 14}N to 2.63 eV for the new oxide nitride, giving risemore » to an absorption band well in the visible-light region. Calculated fundamental band gaps confirm the experimental trend. The atom-projected density of states has large contributions from N2p orbitals close to the valence band edge. These are responsible for the observed band gap reduction. Photocatalytic hydrogen formation was investigated and compared with that of Ba{sub 3}Ta{sub 5}O{sub 14}N revealing significantly higher activity for LaBa{sub 2}Ta{sub 5}O{sub 13}N{sub 2} under UV-light. - Graphical abstract: X-ray powder diffraction pattern of LaBa{sub 2}Ta{sub 5}O{sub 13}N{sub 2} with the results of the Rietveld refinements. Inset: Unit cell of LaBa{sub 2}Ta{sub 5}O{sub 13}N{sub 2} and polyhedral representation of the crystal structure. - Highlights: • Synthesis of a new oxide nitride LaBa{sub 2}Ta{sub 5}O{sub 13}N{sub 2}. • Refinement of the crystal structure. • Quantum chemical calculations provided band gap close to the measured value. • New phase shows a higher photocatalytic H{sub 2} evolution rate compared to prior tested Ba{sub 3}Ta{sub 5}O{sub 14}N.« less

Sputtered Metal Oxide Broken Gap Junctions for Tandem Solar Cells

NASA Astrophysics Data System (ADS)

Johnson, Forrest

Broken gap metal oxide junctions have been created for the first time by sputtering using ZnSnO3 for the n-type material and Cu 2O or CuAlO2 for the p-type material. Films were sputtered from either ceramic or metallic targets at room temperature from 10nm to 220nm thick. The band structure of the respective materials have theoretical work functions which line up with the band structure for tandem CIAGS/CIGS solar cell applications. Multiple characterization methods demonstrated consistent ohmic I-V profiles for devices on rough surfaces such as ITO/glass and a CIAGS cell. Devices with total junction specific contact resistance of under 0.001 Ohm-cm2 have been achieved with optical transmission close to 100% using 10nm films. Devices showed excellent stability up to 600°C anneals over 1hr using ZnSnO3 and CuAlO2. These films were also amorphous -a great diffusion barrier during top cell growth at high temperatures. Rapid Thermal Anneal (RTA) demonstrated the ability to shift the band structure of the whole device, allowing for tuning it to align with adjacent solar layers. These results remove a key barrier for mass production of multi-junction thin film solar cells.

Identification of crystalline structures in jet-cooled acetylene large clusters studied by two-dimensional correlation infrared spectroscopy

NASA Astrophysics Data System (ADS)

Matsumoto, Yoshiteru; Yoshiura, Ryuto; Honma, Kenji

2017-07-01

We investigated the crystalline structures of jet-cooled acetylene (C2H2) large clusters by laser spectroscopy and chemometrics. The CH stretching vibrations of the C2H2 large clusters were observed by infrared (IR) cavity ringdown spectroscopy. The IR spectra of C2H2 clusters were measured under the conditions of various concentrations of C2H2/He mixture gas for supersonic jets. Upon increasing the gas concentration from 1% to 10%, we observed a rapid intensity enhancement for a band in the IR spectra. The strong dependence of the intensity on the gas concentration indicates that the band was assigned to CH stretching vibrations of the large clusters. An analysis of the IR spectra by two-dimensional correlation spectroscopy revealed that the IR absorption due to the C2H2 large cluster is decomposed into two CH stretching vibrations. The vibrational frequencies of the two bands are almost equivalent to the IR absorption of the pure- and poly-crystalline orthorhombic structures in the aerosol particles. The characteristic temperature behavior of the IR spectra implies the existence of the other large cluster, which is discussed in terms of the phase transition of a bulk crystal.

Compositional Dependence of Optical and Structural Properties of Nanogranular Mixed ZrO2/ZnO/SnO2 Thin Film

NASA Astrophysics Data System (ADS)

Salari, S.; Ghodsi, F. E.

2018-06-01

A study on the optical properties and photoluminescence (PL) spectra of ternary oxide nanogranular thin films comprising Zr, Zn, and Sn revealed that the change in component ratio could direct the roadmap to improve characteristics of the films. Grazing angle X-ray diffraction analysis showed that incorporation of Sn atoms into the tetragonal structure of Zn/Zr thin film resulted in an amorphous structure. The band gap of film was tunable by precisely controlling the concentration of components. The widening of band gap could correlate to the quantum confinement effect. PL spectra of the composite thin films under excitation at 365 nm showed a sharp red emission with relatively Gaussian line shape, which was intensified in the optimum percentage ratio of 50/30/20. This nearly red emission is attributed to the radiative emission of electrons captured at low-energy traps located near the valence band. An optimum red emission is strongly desirable for use in white LEDs. The comparative study on FTIR spectra of unary, binary, and ternary thin films confirmed successful composition of three different metal oxides in ternary thin films. Detailed investigation on FTIR spectra of ternary compounds revealed that the quenching in PL emission at higher percentage of Sn was originally due to the hydroxyl group.

The Very Specific Vortex Shedding Test on VEGA Launch Vehicle

NASA Astrophysics Data System (ADS)

Leofanti, Jose Luis; Fotio, Domenico; Grillenbeck, Anton; Dillinger, Stephan; Scaccia, Aldo

2012-07-01

When tall structures are subjected to lateral wind flow, under certain conditions, vortices are shed from alternate sides of the structure inducing periodic cross wind loads on the structure. The periodic loads, in a relatively narrow and stable frequency band, can couple with the structure’s natural frequencies. To avoid this effect the VEGA Launch System (LS) comprised a decoupling device at the launch vehicle (LV) base called Anti Vortex Shedding (AVS). During the LV-Ground Segment combined test campaign in Kourou, the LV mounted on AVS was experimentally verified, including a modal characterization test, a verification under artificial operational loads and finally tested under real wind environment. The paper gives an overview on the particular aspects of test planning, the test setup preparation inside the launch pad gantry, the test performance, test results and the conclusion for the VEGA launch system’s operational readiness.

Betavoltaic effect in titanium dioxide nanotube arrays under build-in potential difference

NASA Astrophysics Data System (ADS)

Zhang, Qiang; Chen, Ranbin; San, Haisheng; Liu, Guohua; Wang, Kaiying

2015-05-01

We report the fabrication of sandwich-type metal/TiO2 nanotube (TNT) array/metal structures as well as their betavoltaic effects under build-in voltage through contact potential difference. The sandwiched structure is integrated by immobilized TNT arrays on Ti foil with radioisotope 63Ni planar source on Ni substrate (Ni-63Ni/TNT array/Ti). Under irradiation of the 63Ni source with activity of 8 mCi, the structure (TNT diameter ∼ 130 nm, length ∼ 11 μm) presents optimum energy conversion efficiency of 7.30% with open-circuit voltage of 1.54 V and short-circuit current of 12.43 nA. The TNT arrays exhibit a highly potential for developing betavoltaic batteries due to its wide band gap and nanotube array configuration. The TNT-betavoltaic concept offers a facile solution for micro/nano electronics with high efficiency and long life-time instead of conventional planar junction-type batteries.

Ultrabroadband Design for Linear Polarization Conversion and Asymmetric Transmission Crossing X- and K- Band

PubMed Central

Zhang, Linbo; Zhou, Peiheng; Chen, Haiyan; Lu, Haipeng; Xie, Haiyan; Zhang, Li; Li, En; Xie, Jianliang; Deng, Longjiang

2016-01-01

In this work, a high-efficiency and broadband reflective converter using ultrathin planar metamaterial (MM) composed of single-layered SRR is firstly realized. Numerical and experimental results demonstrate that the cross-polarization conversion reflectance above 0.84 is achieved from 8.6 to 18.6 GHz for linearly polarized (LP) incident waves under normal incidence. Subsequently, a multi-layered MM based on SRR enables a dramatic improvement of the recently demonstrated asymmetric transmission (AT) effect. Theoretical and measured results present that strong one-way transmission of two orthogonally polarized waves crossing C- and K- band has been observed. These two separated AT pass-bands have a function of selective polarization filter, which can be switched on/off by changing the polarization state of incident waves. The physical mechanisms are elucidated by taking advantage of electric fields and current distributions. Considering the broad bandwidth and the dual band, we believe that these two structures will be beneficial for designing polarization-controlled and selective transmission converter. PMID:27658929

Balanced electron-hole transport in spin-orbit semimetal SrIrO3 heterostructures

NASA Astrophysics Data System (ADS)

Manca, Nicola; Groenendijk, Dirk J.; Pallecchi, Ilaria; Autieri, Carmine; Tang, Lucas M. K.; Telesio, Francesca; Mattoni, Giordano; McCollam, Alix; Picozzi, Silvia; Caviglia, Andrea D.

2018-02-01

Relating the band structure of correlated semimetals to their transport properties is a complex and often open issue. The partial occupation of numerous electron and hole bands can result in properties that are seemingly in contrast with one another, complicating the extraction of the transport coefficients of different bands. The 5 d oxide SrIrO3 hosts parabolic bands of heavy holes and light electrons in gapped Dirac cones due to the interplay between electron-electron interactions and spin-orbit coupling. We present a multifold approach relying on different experimental techniques and theoretical calculations to disentangle its complex electronic properties. By combining magnetotransport and thermoelectric measurements in a field-effect geometry with first-principles calculations, we quantitatively determine the transport coefficients of different conduction channels. Despite their different dispersion relationships, electrons and holes are found to have strikingly similar transport coefficients, yielding a holelike response under field-effect and thermoelectric measurements and a linear electronlike Hall effect up to 33 T.

First-principles studies of Ce and Eu doped inorganic scintillator gamma ray detectors

NASA Astrophysics Data System (ADS)

Canning, Andrew; Chaudhry, Anurag; Boutchko, Rostyslav; Derenzo, Stephen

2011-03-01

We have performed DFT based band structure calculations for new Ce and Eu doped wide band gap inorganic materials to determine their potential as candidates for gamma ray scintillator detectors. These calculations are based on determining the 4f ground state level of the Ce and Eu relative to the valence band of the host as well as the position of the Ce and Eu 5d excited state relative to the conduction band of the host. Host hole and electron traps as well as STEs (self trapped excitons) can also limit the transfer of energy from the host to the Ce or Eu site and therefore limit the light output. We also present calculations for host hole traps and STEs to compare the energies to the Ce and Eu excited states. The work was supported by the U.S. Department of Homeland Security and carried out at the Lawrence Berkeley National Laboratory under U.S. Department of Energy Contract No. DE-AC02- 05CH11231.

Ultrabroadband Design for Linear Polarization Conversion and Asymmetric Transmission Crossing X- and K- Band.

PubMed

Zhang, Linbo; Zhou, Peiheng; Chen, Haiyan; Lu, Haipeng; Xie, Haiyan; Zhang, Li; Li, En; Xie, Jianliang; Deng, Longjiang

2016-09-23

In this work, a high-efficiency and broadband reflective converter using ultrathin planar metamaterial (MM) composed of single-layered SRR is firstly realized. Numerical and experimental results demonstrate that the cross-polarization conversion reflectance above 0.84 is achieved from 8.6 to 18.6 GHz for linearly polarized (LP) incident waves under normal incidence. Subsequently, a multi-layered MM based on SRR enables a dramatic improvement of the recently demonstrated asymmetric transmission (AT) effect. Theoretical and measured results present that strong one-way transmission of two orthogonally polarized waves crossing C- and K- band has been observed. These two separated AT pass-bands have a function of selective polarization filter, which can be switched on/off by changing the polarization state of incident waves. The physical mechanisms are elucidated by taking advantage of electric fields and current distributions. Considering the broad bandwidth and the dual band, we believe that these two structures will be beneficial for designing polarization-controlled and selective transmission converter.

Dramatic changes in the electronic structure upon transition to the collapsed tetragonal phase in CaFe 2As 2

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

Dhaka, R. S.; Jiang, Rui; Ran, S.

2014-01-31

We use angle-resolved photoemission spectroscopy and density functional theory calculations to study the electronic structure of CaFe 2As 2 in the collapsed tetragonal (CT) phase. This unusual phase of iron arsenic high-temperature superconductors was hard to measure as it exists only under pressure. By inducing internal strain, via the postgrowth thermal treatment of single crystals, we were able to stabilize the CT phase at ambient pressure. We find significant differences in the Fermi surface topology and band dispersion data from the more common orthorhombic-antiferromagnetic or tetragonal-paramagnetic phases, consistent with electronic structure calculations. The top of the hole bands sinks belowmore » the Fermi level, which destroys the nesting present in parent phases. The absence of nesting in this phase, along with an apparent loss of Fe magnetic moment, are now clearly experimentally correlated with the lack of superconductivity in this phase.« less

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.

Resonant laser printing of structural colors on high-index dielectric metasurfaces

PubMed Central

Zhu, Xiaolong; Yan, Wei; Levy, Uriel; Mortensen, N. Asger; Kristensen, Anders

2017-01-01

Man-made structural colors, which originate from resonant interactions between visible light and manufactured nanostructures, are emerging as a solution for ink-free color printing. We show that non-iridescent structural colors can be conveniently produced by nanostructures made from high-index dielectric materials. Compared to plasmonic analogs, color surfaces with high-index dielectrics, such as germanium (Ge), have a lower reflectance, yielding a superior color contrast. Taking advantage of band-to-band absorption in Ge, we laser-postprocess Ge color metasurfaces with morphology-dependent resonances. Strong on-resonance energy absorption under pulsed laser irradiation locally elevates the lattice temperature (exceeding 1200 K) in an ultrashort time scale (1 ns). This forms the basis for resonant laser printing, where rapid melting allows for surface energy–driven morphology changes with associated modification of color appearance. Laser-printable high-index dielectric color metasurfaces are scalable to a large area and open a new paradigm for printing and decoration with nonfading and vibrant colors. PMID:28508062

Band gap structures for 2D phononic crystals with composite scatterer

NASA Astrophysics Data System (ADS)

Qi, Xiao-qiao; Li, Tuan-jie; Zhang, Jia-long; Zhang, Zhen; Tang, Ya-qiong

2018-05-01

We investigated the band gap structures in two-dimensional phononic crystals with composite scatterer. The composite scatterers are composed of two materials (Bragg scattering type) or three materials (locally resonance type). The finite element method is used to calculate the band gap structure, eigenmodes and transmission spectrum. The variation of the location and width of band gap are also investigated as a function of material ratio in the scatterer. We have found that the change trends the widest band gap of the two phononic crystals are different as the material ratio changing. In addition to this, there are three complete band gaps at most for the Bragg-scattering-type phononic crystals in the first six bands; however, the locally resonance-type phononic crystals exist only two complete band gap at most in the first six bands. The gap-tuning effect can be controlled by the material ratio in the scatterer.

Multi-band Electronic Structure of Ferromagnetic CeRuPO

NASA Astrophysics Data System (ADS)

Takahashi, Masaya; Ootsuki, Daiki; Horio, Masafumi; Arita, Masashi; Namatame, Hirofumi; Taniguchi, Masaki; Saini, Naurang L.; Sugawara, Hitoshi; Mizokawa, Takashi

2018-04-01

We have studied the multi-band electronic structure of ferromagnetic CeRuPO (TC = 15 K) by means of angle-resolved photoemission spectroscopy (ARPES). The ARPES results show that three hole bands exist around the zone center and two of them cross the Fermi level (EF). Around the zone corner, two electron bands are observed and cross EF. These hole and electron bands, which can be assigned to the Ru 4d bands, are basically consistent with the band-structure calculation including their orbital characters. However, one of the electron bands with Ru 4d 3z2 - r2 character is strongly renormalized indicating correlation effect due to hybridization with the Ce 4f orbitals. The Ru 4d 3z2 - r2 band changes across TC suggesting that the out-of-plane 3z2 - r2 orbital channel plays essential roles in the ferromagnetism.

Partially filled intermediate band of Cr-doped GaN films

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

Sonoda, S.

2012-05-14

We investigated the band structure of sputtered Cr-doped GaN (GaCrN) films using optical absorption, photoelectron yield spectroscopy, and charge transport measurements. It was found that an additional energy band is formed in the intrinsic band gap of GaN upon Cr doping, and that charge carriers in the material move in the inserted band. Prototype solar cells showed enhanced short circuit current and open circuit voltage in the n-GaN/GaCrN/p-GaN structure compared to the GaCrN/p-GaN structure, which validates the proposed concept of an intermediate-band solar cell.

The Marvels of Electromagnetic Band Gap (EBG) Structures

DTIC Science & Technology

2003-11-01

terminology of "Electromagnetic conference papers and journal articles dealing with Band- gaps (EBG)". Recently, many researchers the characterizations...Band Gap (EBG) Structures 9 utilized to reduce the mutual coupling between Structures: An FDTD/Prony Technique elements of antenna arrays. based on the...Band- Gap of several patents. He has had pioneering research contributions in diverse areas of electromagnetics,Snteructure", Dymposiget o l 21 IE 48

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

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

Ambrosio, Francesco, E-mail: Francesco.Ambrosio@epfl.ch; Miceli, Giacomo; Pasquarello, Alfredo

2015-12-28

We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subjectmore » to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H{sup +}/H{sub 2} level defining the standard hydrogen electrode, the OH{sup −}/OH{sup ∗} level corresponding to the oxidation of the hydroxyl ion, and the H{sub 2}O/OH{sup ∗} level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band-edge positions, and redox levels in overall good agreement with experiment.« less

Band gap engineering of NaTaO3 using density functional theory: a charge compensated codoping strategy.

PubMed

Modak, Brindaban; Srinivasu, K; Ghosh, Swapan K

2014-08-28

In this theoretical study, we employ a codoping strategy to reduce the band gap of NaTaO3 aimed at improving the photocatalytic activity under visible light. The systematic study includes the effects of metal (W) and nonmetal (N) codoping on the electronic structure of NaTaO3 in comparison to the effect of individual dopants. The feasibility of the introduction of N into the NaTaO3 crystal structure is found to be enhanced in the presence of W, as indicated by the calculated formation energy. This codoping leads to formation of a charge compensated system, beneficial for the minimization of vacancy related defect formation. The electronic structure calculations have been carried out using a hybrid density functional for an accurate description of the proposed system. The introduction of W in place of Ta leads to the appearance of donor states below the conduction band, while N doping in place of oxygen introduces isolated acceptor states above the valence band. The codoping of N and W also passivates undesirable discrete midgap states. This feature is not observed in the case of (Cr, N) codoped NaTaO3 in spite of its charge compensated nature. We have also studied charge non-compensated codoping using several dopant pairs, including anion-anion and cation-anion pairs. However, this non-compensated codoping introduces localized states in between the valence band and the conduction band, and hence may not be effective in enhancing the photocatalytic properties of NaTaO3. The optical spectrum shows that the absorption curve for the (W, N)-codoped NaTaO3 is extended to the visible region due to narrowing of the band gap to 2.67 eV. Moreover, its activity for the photo decomposition of water to produce both H2 and O2 remains intact. Hence, based on the present investigation we can propose (W, N) codoped NaTaO3 as a promising photocatalyst for visible light driven water splitting.

Bandgap engineering in van der Waals heterostructures of blue phosphorene and MoS{sub 2}: A first principles calculation

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

Zhang, Z.Y.; Si, M.S., E-mail: sims@lzu.edu.cn; Peng, S.L.

2015-11-15

Blue phosphorene (BP) was theoretically predicted to be thermally stable recently. Considering its similar in-layer hexagonal lattice to MoS{sub 2}, MoS{sub 2} could be an appropriate substrate to grow BP in experiments. In this work, the van der Waals (vdW) heterostructures are constructed by stacking BP on top of MoS{sub 2}. The thermal stability and electronic structures are evaluated based on first principles calculations with vdW-corrected exchange-correlation functional. The formation of the heterostructures is demonstrated to be exothermic and the most stable stacking configuration is confirmed. The heterostructures BP/MoS{sub 2} preserve both the properties of BP and MoS{sub 2} butmore » exhibit relatively narrower bandgaps due to the interlayer coupling effect. The band structures can be further engineered by applying external electric fields. An indirect–direct bandgap transition in bilayer BP/MoS{sub 2} is demonstrated to be controlled by the symmetry property of the built-in electric dipole fields. - Graphical abstract: An indirect-direct band gap transition occurs in van der Waals heterostructure of MoS{sub 2}/BP under external electric fields which is demonstrated to be controlled by the symmetry of the built-in electric dipole fields. - Highlights: • The stacking of heterostructures of BP/MoS{sub 2} is demonstrated to be exothermic. • This suggests that it is possible to grow BP using MoS{sub 2} as the substrate. • The band structures of the heterostructures are exploited. • It realizes an indirect–direct gap transition under external electric fields. • The symmetry of the built-in electric dipole fields controls such gap transition.« less

47 CFR 15.253 - Operation within the bands 46.7-46.9 GHz and 76.0-77.0 GHz.

Code of Federal Regulations, 2014 CFR

2014-10-01

... restricted to vehicle-mounted field disturbance sensors used as vehicle radar systems. The transmission of...-mounted field disturbance sensor. Operation under the provisions of this section is not permitted on... structure. (2) For forward-looking vehicle mounted field disturbance sensors, if the vehicle is in motion...

47 CFR 15.253 - Operation within the bands 46.7-46.9 GHz and 76.0-77.0 GHz.

Code of Federal Regulations, 2013 CFR

2013-10-01

... restricted to vehicle-mounted field disturbance sensors used as vehicle radar systems. The transmission of...-mounted field disturbance sensor. Operation under the provisions of this section is not permitted on... structure. (2) For forward-looking vehicle mounted field disturbance sensors, if the vehicle is in motion...

47 CFR 15.253 - Operation within the bands 46.7-46.9 GHz and 76.0-77.0 GHz.

Code of Federal Regulations, 2012 CFR

2012-10-01

... restricted to vehicle-mounted field disturbance sensors used as vehicle radar systems. The transmission of...-mounted field disturbance sensor. Operation under the provisions of this section is not permitted on... structure. (2) For forward-looking vehicle mounted field disturbance sensors, if the vehicle is in motion...

Structural and optical study on antimony-silicate glasses doped with thulium ions.

PubMed

Dorosz, D; Zmojda, J; Kochanowicz, M; Miluski, P; Jelen, P; Sitarz, M

2015-01-05

Structural, spectroscopic and thermal properties of SiO₂-Al₂O₃-Sb₂O₃-Na₂O glass system doped with 0.2 mol% Tm₂O₃ have been presented. Synthesis of antimony-silicate glasses with relatively low phonon energy (600 cm(-1), which implicates a small non-radiative decay rate) was performed by conventional high-temperature melt-quenching methods. The effect of SiO₂/Sb₂O₃ ratio in fabricated Tm(3+) doped glass on thermal, structural and luminescence properties was investigated. On the basis of structural investigations decomposition of absorption bands in the infrared FTIR region was performed, thus determining that antimony ions are the only glass-forming ions, setting up the lattice of fabricated glasses. Luminescence band at the wavelength of 1.8 μm corresponding to (3)F₄→(3)H₆ transition in thulium ions was obtained under 795 nm laser pumping. It was observed that combination of relatively low phonon energy and greater separation of optically active centers in the fabricated glasses influenced in decreasing the luminescence intensity at 1800 nm. Copyright © 2014 Elsevier B.V. All rights reserved.

Ab initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials

NASA Astrophysics Data System (ADS)

Wahnón, P.; Tablero, C.

2002-04-01

A metallic isolated band in the middle of the band gap of several III-V semiconductors has been predicted as photovoltaic materials with the possibility of providing substantially enhanced efficiencies. We have investigated the electronic band structures and lattice constants of GanAsmM and GanPmM with M=Sc, Ti, V, and Cr, to identify whether this isolated band is likely to exist by means of accurate calculations. For this task, we use the SIESTA program, an ab initio periodic density-functional method, fully self consistent in the local-density approximation. Norm-conserving, nonlocal pseudopotentials and confined linear combination of atomic orbitals have been used. We have carried out a case study of GanAsmTi and GanPmTi energy-band structure including analyses of the effect of the basis set, fine k-point mesh to ensure numerical convergence, structural parameters, and generalized gradient approximation for exchange and correlation corrections. We find the isolated intermediate band when one Ti atom replaces the position of one As (or P) atom in the crystal structure. For this kind of compound we show that the intermediate band relative position inside the band gap and width are sensitive to the dynamic relaxation of the crystal and the size of the basis set.

An increase in Tc under hydrostatic pressure in the superconducting doped topological insulator Nb0.25Bi2Se3

NASA Astrophysics Data System (ADS)

Smylie, M. P.; Willa, K.; Ryan, K.; Claus, H.; Kwok, W.-K.; Qiu, Y.; Hor, Y. S.; Welp, U.

2017-12-01

We report a positive hydrostatic pressure derivative of the superconducting transition temperature in the doped topological insulator Nb0.25Bi2Se3 via dc SQUID magnetometry in pressures up to 0.6 GPa. This result is contrary to reports on the homologues CuxBi2Se3 and SrxBi2Se3 where smooth suppression of Tc is observed. This difference may be attributable to an electronic structure composed of multiple bands whereas the other materials in the superconducting doped Bi2Se3 family are believed to be single-band.

An increase in Tc under hydrostatic pressure in the superconducting doped topological insulator Nb 0.25Bi 2Se 3

DOE PAGES

Smylie, M. P.; Willa, K.; Ryan, K.; ...

2017-10-26

Here, we report a positive hydrostatic pressure derivative of the superconducting transition temperature in the doped topological insulator Nb 0.25Bi 2Se 3 via dc SQUID magnetometry in pressures up to 0.6 GPa. This result is contrary to reports on the homologues Cu xBi 2Se 3 and Sr xBi 2Se 3 where smooth suppression of T c is observed. This difference may be attributable to an electronic structure composed of multiple bands whereas the other materials in the superconducting doped Bi 2Se 3 family are believed to be single-band.

High-precision multiband spectroscopy of ultracold fermions in a nonseparable optical lattice

NASA Astrophysics Data System (ADS)

Fläschner, Nick; Tarnowski, Matthias; Rem, Benno S.; Vogel, Dominik; Sengstock, Klaus; Weitenberg, Christof

2018-05-01

Spectroscopic tools are fundamental for the understanding of complex quantum systems. Here, we demonstrate high-precision multiband spectroscopy in a graphenelike lattice using ultracold fermionic atoms. From the measured band structure, we characterize the underlying lattice potential with a relative error of 1.2 ×10-3 . Such a precise characterization of complex lattice potentials is an important step towards precision measurements of quantum many-body systems. Furthermore, we explain the excitation strengths into different bands with a model and experimentally study their dependency on the symmetry of the perturbation operator. This insight suggests the excitation strengths as a suitable observable for interaction effects on the eigenstates.

Pressure dependence of excited-state charge-carrier dynamics in organolead tribromide perovskites

NASA Astrophysics Data System (ADS)

Liu, X. C.; Han, J. H.; Zhao, H. F.; Yan, H. C.; Shi, Y.; Jin, M. X.; Liu, C. L.; Ding, D. J.

2018-05-01

Excited-state charge-carrier dynamics governs the performance of organometal trihalide perovskites (OTPs) and is strongly influenced by the crystal structure. Characterizing the excited-state charge-carrier dynamics in OTPs under high pressure is imperative for providing crucial insights into structure-property relations. Here, we conduct in situ high-pressure femtosecond transient absorption spectroscopy experiments to study the excited-state carrier dynamics of CH3NH3PbBr3 (MAPbBr3) under hydrostatic pressure. The results indicate that compression is an effective approach to modulate the carrier dynamics of MAPbBr3. Across each pressure-induced phase, carrier relaxation, phonon scattering, and Auger recombination present different pressure-dependent properties under compression. Responsiveness is attributed to the pressure-induced variation in the lattice structure, which also changes the electronic band structure. Specifically, simultaneous prolongation of carrier relaxation and Auger recombination is achieved in the ambient phase, which is very valuable for excess energy harvesting. Our discussion provides clues for optimizing the photovoltaic performance of OTPs.

Band Structure and Optical Gain of InGaAs/GaAsBi Type-II Quantum Wells Modeled by the k · p Model

NASA Astrophysics Data System (ADS)

Wang, Chang; Pan, Wenwu; Kolokolov, Konstantin; Wang, Shumin

2018-05-01

Not Available Supported by the National Basic Research Program of China under Grant No 2014CB643902, the Key Program of Natural Science Foundation of China under Grant No 61334004, the National Natural Science Foundation of China under Grant No 61404152, and the Strategic Priority Research Program of the Chinese Academy of Sciences under Grant No XDA5-1, the Foundation of National Laboratory for Infrared Physics, the Key Research Program of the Chinese Academy of Sciences under Grant No KGZD-EW-804, and the Creative Research Group Project of Natural Science Foundation of China under Grant No 61321492.

How the laser-induced ionization of transparent solids can be suppressed

NASA Astrophysics Data System (ADS)

Gruzdev, Vitaly

2013-12-01

A capability to suppress laser-induced ionization of dielectric crystals in controlled and predictable way can potentially result in substantial improvement of laser damage threshold of optical materials. The traditional models that employ the Keldysh formula do not predict any suppression of the ionization because of the oversimplified description of electronic energy bands underlying the Keldysh formula. To fix this gap, we performed numerical simulations of time evolution of conduction-band electron density for a realistic cosine model of electronic bands characteristic of wide-band-gap cubic crystals. The simulations include contributions from the photo-ionization (evaluated by the Keldysh formula and by the formula for the cosine band of volume-centered cubic crystals) and from the avalanche ionization (evaluated by the Drude model). Maximum conduction-band electron density is evaluated from a single rate equation as a function of peak intensity of femtosecond laser pulses for alkali halide crystals. Results obtained for high-intensity femtosecond laser pulses demonstrate that the ionization can be suppressed by proper choice of laser parameters. In case of the Keldysh formula, the peak electron density exhibits saturation followed by gradual increase. For the cosine band, the electron density increases with irradiance within the low-intensity multiphoton regime and switches to decrease with intensity approaching threshold of the strong singularity of the ionization rate characteristic of the cosine band. Those trends are explained with specific modifications of band structure by electric field of laser pulses.

Bi-directional evolutionary optimization for photonic band gap structures

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

Meng, Fei; School of Civil Engineering, Central South University, Changsha 410075; Huang, Xiaodong, E-mail: huang.xiaodong@rmit.edu.au

2015-12-01

Toward an efficient and easy-implement optimization for photonic band gap structures, this paper extends the bi-directional evolutionary structural optimization (BESO) method for maximizing photonic band gaps. Photonic crystals are assumed to be periodically composed of two dielectric materials with the different permittivity. Based on the finite element analysis and sensitivity analysis, BESO starts from a simple initial design without any band gap and gradually re-distributes dielectric materials within the unit cell so that the resulting photonic crystal possesses a maximum band gap between two specified adjacent bands. Numerical examples demonstrated the proposed optimization algorithm can successfully obtain the band gapsmore » from the first to the tenth band for both transverse magnetic and electric polarizations. Some optimized photonic crystals exhibit novel patterns markedly different from traditional designs of photonic crystals.« less

Quasiparticle band gap of organic-inorganic hybrid perovskites: Crystal structure, spin-orbit coupling, and self-energy effects

NASA Astrophysics Data System (ADS)

Gao, Weiwei; Gao, Xiang; Abtew, Tesfaye A.; Sun, Yi-Yang; Zhang, Shengbai; Zhang, Peihong

2016-02-01

The quasiparticle band gap is one of the most important materials properties for photovoltaic applications. Often the band gap of a photovoltaic material is determined (and can be controlled) by various factors, complicating predictive materials optimization. An in-depth understanding of how these factors affect the size of the gap will provide valuable guidance for new materials discovery. Here we report a comprehensive investigation on the band gap formation mechanism in organic-inorganic hybrid perovskites by decoupling various contributing factors which ultimately determine their electronic structure and quasiparticle band gap. Major factors, namely, quasiparticle self-energy, spin-orbit coupling, and structural distortions due to the presence of organic molecules, and their influences on the quasiparticle band structure of organic-inorganic hybrid perovskites are illustrated. We find that although methylammonium cations do not contribute directly to the electronic states near band edges, they play an important role in defining the band gap by introducing structural distortions and controlling the overall lattice constants. The spin-orbit coupling effects drastically reduce the electron and hole effective masses in these systems, which is beneficial for high carrier mobilities and small exciton binding energies.

Evolution of band topology by competing band overlap and spin-orbit coupling: Twin Dirac cones in Ba3SnO as a prototype

NASA Astrophysics Data System (ADS)

Kariyado, Toshikaze; Ogata, Masao

2017-11-01

We theoretically demonstrate how competition between band inversion and spin-orbit coupling (SOC) results in nontrivial evolution of band topology, taking antiperovskite Ba3SnO as a prototype material. A key observation is that when the band inversion dominates over SOC, there appear "twin" Dirac cones in the band structure. Due to the twin Dirac cones, the band shows highly peculiar structure in which the upper cone of one of the twin continuously transforms to the lower cone of the other. Interestingly, the relative size of the band inversion and SOC is controlled in this series of antiperovskite A3E O by substitution of A (Ca, Sr, Ba) and/or E (Sn, Pb) atoms. Analysis of an effective model shows that the emergence of twin Dirac cones is general, which makes our argument a promising starting point for finding a singular band structure induced by the competing band inversion and SOC.

Self-doped Ti(3+)-TiO2 as a photocatalyst for the reduction of CO2 into a hydrocarbon fuel under visible light irradiation.

PubMed

Sasan, Koroush; Zuo, Fan; Wang, Yuan; Feng, Pingyun

2015-08-28

Self-doped TiO2 shows visible light photocatalytic activity, while commercial TiO2 (P25) is only UV responsive. The incorporation of Ti(3+) into TiO2 structures narrows the band gap (2.90 eV), leading to significantly increased photocatalytic activity for the reduction of CO2 into a renewable hydrocarbon fuel (CH4) in the presence of water vapour under visible light irradiation.

Thin-film preparation and characterization of Cs 3Sb 2I 9: A lead-free layered perovskite semiconductor

DOE PAGES

Saparov, Bayrammurad; Hong, Feng; Sun, Jon -Paul; ...

2015-07-09

In this study, computational, thin-film deposition and characterization approaches have been used to examine the ternary halide semiconductor Cs 3Sb 2I 9. Cs 3Sb 2I 9 has two known structural modifications, the 0-D dimer form (space group P6 3/mmc, No. 194) and the 2-D layered form (Pmore » $$\\bar{3}$$ m1, No. 164), which can be prepared via solution and solid state or gas phase reactions, respectively. Our computational investigations suggest that the layered form, which is a one-third Sb-deficient derivative of the ubiquitous perovskite structure, is a potential candidate for high-band-gap photovoltaic (PV) applications. In this work, we describe details of a two-step deposition approach that enables the preparation of large grain (>1 µm) and continuous thin films of the lead-free layered perovskite derivative Cs 3Sb 2I 9. Depending on the deposition conditions, films that are c-axis oriented or randomly oriented can be obtained. The fabricated thin films show enhanced stability under ambient air, compared to methylammonium lead (II) iodide perovskite films stored under similar conditions, and an optical band gap value of 2.05 eV. Photoelectron spectroscopy study yields an ionization energy of 5.6 eV, with the valence band maximum approximately 0.85 eV below the Fermi level, indicating near-intrinsic, weakly p-type character. Density Functional Theory (DFT) analysis points to a nearly direct band gap for this material (less than 0.02 eV difference between the direct and indirect band gaps) and a similar high-level of absorption compared to CH 3NH 3PbI 3. The photoluminescence peak intensity of Cs 3Sb 2I 9 is substantially suppressed compared to that of CH 3NH 3PbI 3, likely reflecting the presence of deep level defects that result in non-radiative recombination in the film, with computational results pointing to I i, IS b, and V I as being likely candidates. A key further finding from this study is that, despite a distinctly layered structure, the electronic transport anisotropy is less pronounced due to the high ionicity of the I atoms and the strong anti-bonding interactions between the Sb s lone pair states and I p states, which leads to a moderately dispersive valence band.« less

Effect of thermal stresses on frequency band structures of elastic metamaterial plates

NASA Astrophysics Data System (ADS)

Wu, Ying; Yu, Kaiping; Yang, Linyun; Zhao, Rui; Shi, Xiaotian; Tian, Kuo

2018-01-01

We investigate the effect of thermal stresses on the band structure of elastic metamaterial plates by developing a useful finite-element based method. The thermal field is assumed to be uniform throughout the whole plate. Specifically, we find that the stiffness matrix of plate element is comprised of elastic and thermal stresses parts, which can be regarded as a linear function of temperature difference. We additionally demonstrate that the relative magnitudes between elastic properties and thermal stresses will lead to nonlinear effects on frequency band structures based on two different types of metamaterial plates made of single and double inclusions of square plates, respectively. Then, we validate the proposed approach by comparing the band structures with the frequency response curves obtained in finite periodic structures. We conduct sensitivity analysis and discuss in-depth the sensitivities of band structures with respect to temperature difference to quantitatively investigate the effect of thermal stresses on each band. In addition, the coupled effects of thermal stresses and temperature-dependent material properties on the band structure of Aluminum/silicone rubber plate have also been discussed. The proposed method and new findings in this paper extends the ability of existing metamaterial plates by enabling tunability over a wide range of frequencies in thermal environments.

Structural control on fluid flow at the Dominga IOCG deposit in Northern Chile: insights from microtextural analysis

NASA Astrophysics Data System (ADS)

Heuser, G.; Arancibia, G.; Veloso, E. A.; Reich, M.; Morales, H.

2017-12-01

The Fe-Cu paragenetic assemblages at the Cretaceous Dominga IOCG deposit in northern Chile (2082 Mt at 23% Fe, 0.07% Cu) show a spatial and genetic affinity with major structural systems in the district: the Early Structural System (ESS), El Tofo Structural System (ETSS) and Intermediate Structural System (ISS), developed under different tectonic regimes, from transtension (ESS) to transpression (ETSS, ISS). The ESS is a NE-ENE-trending right-lateral strike slip duplex related to the formation of biotite-magnetite mineralization in Fe-rich bands parallel to bedding (stage I), and magnetite-apatite-actinolite-quartz hydrothermal breccia (stage II). The ETSS is a NNE left-lateral fault breccia related to K-feldspar veins and anhydrite-chalcopyrite hydrothermal breccia (stage III). The ISS is a NW-WNW left lateral strike slip duplex composed of calcite veins (stage IV). However, an understanding of fault-driven fluid flow mechanisms and their impact on the studied Fe-Cu deposit is still lacking. We analyzed representative textures from veins and hydrothermal breccias of stages II, III and IV. Microstructural analysis was made in thin/polished sections normal and parallel to the vein wall using optical and scanning electron microscopy techniques. Stage II shows euhedral magnetite with ilmenite lamellae exsolution textures and intergrowths between magnetite and anhedral mosaic quartz. Hydrothermal breccias contain euhedral quartz with double-terminated crystal shapes and concentric growth zoning surrounded by plumose quartz. Stage III exhibits zoned K-feldspar veins, banded plumose quartz veins, and mosaic subhedral anhydrite. Stage IV is characterized by banded veins of plumose and rhombic calcite, and dilational jogs with rhombic calcite. The observed microtextures suggest slow cooling of high temperature Fe-Cu-rich fluid, suspension in aqueous fluid during crystal growth, and boiling. Despite the different tectonic regimes, the paleo-fluids at the Dominga IOCG deposit were emplaced under similar conditions during the main activity of each structural system, i.e., 1) development of veins related to fluid overpressure and 2) episodic boiling triggered by abrupt pressure drop. Acknowledgements: CONICYT Ph.D. Scholarship, Millennium Nucleus for Metal Tracing Along Subduction NC 130065.

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.

Magneto-optical studies of ensembles of semimagnetic self-organized Cd(Mn)Se/Zn(Mn)Se Quantum Dots

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

Reshina, I. I.; Ivanov, S. V.; Toropov, A. A.

2013-12-04

Ensembles of Cd(Mn)Se/ZnSe and CdSe/Zn(Mn)Se semimagnetic self-organized quantum dots with different Mn content have been studied by photoluminescence and resonant Raman scattering under strong magnetic fields in Faraday and Voigt geometries and with spectral and polarization selective excitation. Electron spin-flip Raman scattering has been observed in Voigt geometry in the structures with large Mn content. Narrow exciton peaks completely σ{sup −}σ{sup +} polarized have been observed under selective excitation in Faraday geometry in the structures with medium and small Mn content. A number of specific effects manifested themselves in the structures with a smallest Mn content where no Zeeman shiftmore » of the photoluminescence bands was observed.« less

Inter-band optoelectronic properties in quantum dot structure of low band gap III-V semiconductors

NASA Astrophysics Data System (ADS)

Dey, Anup; Maiti, Biswajit; Chanda Sarkar, Debasree

2014-04-01

A generalized theory is developed to study inter-band optical absorption coefficient (IOAC) and material gain (MG) in quantum dot structures of narrow gap III-V compound semiconductor considering the wave-vector (k→) dependence of the optical transition matrix element. The band structures of these low band gap semiconducting materials with sufficiently separated split-off valance band are frequently described by the three energy band model of Kane. This has been adopted for analysis of the IOAC and MG taking InAs, InSb, Hg1-xCdxTe, and In1-xGaxAsyP1-y lattice matched to InP, as example of III-V compound semiconductors, having varied split-off energy band compared to their bulk band gap energy. It has been found that magnitude of the IOAC for quantum dots increases with increasing incident photon energy and the lines of absorption are more closely spaced in the three band model of Kane than those with parabolic energy band approximations reflecting the direct the influence of energy band parameters. The results show a significant deviation to the MG spectrum of narrow-gap materials having band nonparabolicity compared to the parabolic band model approximations. The results reflect the important role of valence band split-off energies in these narrow gap semiconductors.

Direct Band Gap Wurtzite Gallium Phosphide Nanowires

PubMed Central

2013-01-01

The main challenge for light-emitting diodes is to increase the efficiency in the green part of the spectrum. Gallium phosphide (GaP) with the normal cubic crystal structure has an indirect band gap, which severely limits the green emission efficiency. Band structure calculations have predicted a direct band gap for wurtzite GaP. Here, we report the fabrication of GaP nanowires with pure hexagonal crystal structure and demonstrate the direct nature of the band gap. We observe strong photoluminescence at a wavelength of 594 nm with short lifetime, typical for a direct band gap. Furthermore, by incorporation of aluminum or arsenic in the GaP nanowires, the emitted wavelength is tuned across an important range of the visible light spectrum (555–690 nm). This approach of crystal structure engineering enables new pathways to tailor materials properties enhancing the functionality. PMID:23464761

Tailoring the electronic structure of β-Ga2O3 by non-metal doping from hybrid density functional theory calculations.

PubMed

Guo, Weiyan; Guo, Yating; Dong, Hao; Zhou, Xin

2015-02-28

A systematic study using density functional theory has been performed for β-Ga2O3 doped with non-metal elements X (X = C, N, F, Si, P, S, Cl, Se, Br, and I) to evaluate the effect of doping on the band edges and photocatalytic activity of β-Ga2O3. The utilization of a more reliable hybrid density functional, as prescribed by Heyd, Scuseria and Ernzerhof, is found to be effective in predicting the band gap of β-Ga2O3 (4.5 eV), in agreement with the experimental result (4.59 eV). Based on the relaxed structures of X-doped systems, the defect formation energies and the plots of density of states have been calculated to analyze the band edges, the band gap states and the preferred doping sites. Our results show that the doping is energetically favored under Ga-rich growth conditions with respect to O-rich growth conditions. It is easier to replace the threefold coordinated O atom with non-metal elements compared to the fourfold coordinated O atom. X-doped systems (X = C, Si, P) show no change in the band gap, with the presence of discrete midgap states, which have adverse effect on the photocatalytic properties. The photocatalytic redox ability can be improved to a certain extent by doping with N, S, Cl, Se, Br, and I. The band alignments for Se-doped and I-doped β-Ga2O3 are well positioned for the feasibility of both photo-oxidation and photo-reduction of water, which are promising photocatalysts for water splitting in the visible region.

Dual-band quantum well infrared photodetector with metallic structure

NASA Astrophysics Data System (ADS)

Wu, Yang; Liu, Hongmei; Li, Pingzhou

2018-02-01

The quantum efficiency of the dual bands quantum well infrared photodetectors(QWIP) has been widely concerned in recent years. A novel structure for the dual-band quantum well infrared detectors which is based on GaAs/AlGaAs designed in this paper is aimed to improve the absorption efficiency. The structure replaces the conventional grating with a metallic grating based on surface plasmon polaritons(SPPS), and we further insert a metal structure in the periodic quantum well layer. The simulation result shows that the use of the different shapes of the metal holes can remarkably improve the optical coupling efficiency due to the surface plasmon effect. By optimizing parameters of the structure, it can work in the dual infrared bands of 3-5um and 8-12um. Moreover, the absorption rate increased by 20% compared with traditional structure of Dual-band QWIP.

Quantum size and electric field modulations on electronic structures of SnS2/BN hetero-multilayers

NASA Astrophysics Data System (ADS)

Xia, Congxin; Zhang, Qian; Xiao, Wenbo; Du, Juan; Li, Xueping; Li, Jingbo

2018-05-01

Through first-principles calculations, we study the stability, band structures, band alignment, and interlayer charge transfer of SnS2/BN hetero-multilayers, considering quantum size and electric field effects. We find that SnS2/BN hetero-multilayers possess the characteristics of direct band structures and type-II band alignment. Moreover, increasing the BN layer number can decrease the band gap value and work function. Additionally, type-II can be tuned to type-I band alignment in the presence of an electric field. These results indicate that the SnS2/BN system is different from that of other BN-based hybrid materials, such as MoS2/BN with type-I band alignment, which is promising for optoelectronic device applications.

The optical properties of β-FeSi 2 fabricated by ion beam assisted sputtering

NASA Astrophysics Data System (ADS)

McKinty, C. N.; Kewell, A. K.; Sharpe, J. S.; Lourenço, M. A.; Butler, T. M.; Valizadeh, R.; Colligon, J. S.; Reeson Kirkby, K. J.; Homewood, K. P.

2000-03-01

β-FeSi 2 has been shown to have a minimum direct band gap of 0.87 eV [T.D. Hunt, K.J. Reeson, K.P. Homewood, S.W. Teon, R.M. Gwilliam, B.J. Sealy, Nucl. Instr. and Meth. B 84 (1994) 168-171] which leads to the opportunity for Si based opto-electronics, optical communications and optical interconnects. Electroluminescence has been reported from structures containing β-FeSi 2, which were produced by high dose ion implantation and annealing [D. Leong, M.A. Harry, K.J. Reeson, K.P. Homewood, Nature 387 (12 June 1987) 686]. In this paper we report the formation of β-FeSi 2 by ion beam assisted co-sputtering of Fe and Si in varying percentages. The layers were deposited with a varying Fe/Si ratio, with a Si capping layer applied to prevent oxidation. Separate regions of the sample were investigated at room temperature using optical absorption, to measure the band gap values. Absorption under the fundamental edge was also analysed at room temperature. Further investigations looked at the temperature dependence of the band gap and the absorption under the fundamental edge. The results showed that a variety of Fe/Si ratios produced β-FeSi 2, the formation of which was ascertained by the presence of a suitable band gap value [0.83-0.88 eV]. Absorption under the fundamental edge was shown to follow an exponential Urbach tail [C.H. Grein, S. John, Phys. Rev. B 39 (1989) 1140]. The temperature measurements are in good agreement with the Einstein model.

Experimental and Theoretical Investigations on d and f Electron Systems under High Pressure

NASA Astrophysics Data System (ADS)

Gupta, Satish C.; Joshi, K. D.; Banerjee, S.

2008-07-01

The pressure-induced electron transfer from sp to d band in transition elements, and spd to f band in the light actinides significantly influences the stability of crystal structures in these metals. Although α → ω → β phase transition with increasing pressure in group IV transition elements is well documented, the β → ω transition under pressure has not been reported until recently. Our experimental study on the β-stabilized Zr-20Nb alloy reveals that it transforms to ω phase on shock compression, whereas this transition is not seen in a hydrostatic pressure condition. The platelike morphology of ω formed under shock compression is in contrast to the fine particle morphology seen in this system under thermal treatment, which clearly indicates that the mechanism of the β → ω transformation under shock treatment involves a large shear component. In this article, we have analyzed why the ω → β transition pressures in Ti, Zr, and Hf do not follow the trend implied by the principle of corresponding states. Our analysis shows that the ω → β transition depends on how the increased d population caused by the sp → d transfer of electron is distributed among various d substates. In Th, we have analyzed the role of 5f electrons in determining the mechanical stability of fcc and bct structures under hydrostatic compressions. Our analysis shows that the fcc to bct transition in this metal, which has been reported by high-pressure experiments, occurs because of softening of the tetragonal shear modulus C' = ( C 11 - C 12)/2 under compression. From the total energy calculated as a function of specific volume, we have determined the 0 K isotherm, which is then used to deduce the shock Hugoniot. The theoretical Hugoniot compares well with the experimental data.

Study and analysis of filtering characteristics of 1D photonic crystal

NASA Astrophysics Data System (ADS)

Juyal, Rohan; Suthar, Bhuvneshwer; Kumar, Arun

2018-05-01

Propagation of electromagnetic wave have been studied and analyzed through 1D photonic crystal. 1D photonic band gap material with low and high refractive index material has been chosen for this study. Band structure and reflectivity of this 1D structure has been calculated using transmission matrix method (TMM). Study and analysis of the band structure and reflectivity of this structure shows that this structure may work as an optical filter.

Exchange coupling transformations in Cu (II) heterospin complexes of “breathing crystals” under structural phase transitions

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

Morozov, Vitaly A.; Petrova, Marina V.; Lukzen, Nikita N., E-mail: luk@tomo.nsc.ru

2015-08-15

Family of “breathing crystals” is the polymer-chain complexes of Cu(hfac){sub 2} with nitroxides. The polymer chains consist of one-, two- or three-spin clusters. The “breathing crystals” experience simultaneous magnetic and Jahn-Teller type structural phase transitions with change of total cluster spin and drastic change of bond lengths (ca. 10-12%). For the first time the intra-cluster magnetic couplings in ”breathing crystals” have been calculated both by band structure methods GGA + U and hybrid DFT (B3LYP and PBE0) for the isolated exchange clusters. The temperature dependence of the magnetic coupling constant was calculated for two polymer-chain compounds of the “breathing crystal”more » family - C{sub 21}H{sub 19}CuF{sub 12}N{sub 4}O{sub 6} with the chains containing two-spin clusters and C{sub 22}H{sub 21}CuF{sub 12}N{sub 4}O{sub 6} with the chains of alternating three-spin clusters and one-spin sites. It was found that adding a Hubbard-like parameter not only to the copper 3d electrons but also to the oxygen 2p electrons (GGA + U{sub d} + U{sub p} approach) results in an improved description of exchange coupling in the “breathing crystal” compounds. At the same time treatment of the isolated clusters by a large basis hybrid DFT with high computational cost provides a similar quality fit of the experimental magneto-chemical data as that for the GGA + U{sub d} + U{sub p} band structure calculation scheme. Our calculations also showed that in spite of the abrupt transformation of the magnetic coupling constant under the phase transition, the band gap in the “breathing crystals” remains about the same value with temperature decrease.« less

Presence of Peierls pairing and absence of insulator-to-metal transition in VO2 (A): a structure-property relationship study.

PubMed

Popuri, S R; Artemenko, A; Decourt, R; Villesuzanne, A; Pollet, M

2017-03-01

Layered vanadium oxides have been extensively explored due to their interesting metal-insulator transitions and energy conversion/storage applications. In the present study, we have successfully synthesized VO 2 (A) polymorph powder samples by a single-step hydrothermal synthesis process and consolidated them using spark plasma sintering. The structural and electronic properties of VO 2 (A) are measured over a large temperature range from liquid helium, across the structural transition (400-440 K) and up to 500 K. The structural analysis around this transition reveals an antiferrodistorsive to partially ferrodistorsive ordering upon cooling. It is followed by a progressive antiferromagnetic spin pairing which fully settles at about 150 K. The transport measurements show that, in contrast to the rutile archetype VO 2 (R/M1), the structural transition comes with a transition from semiconductor to band-type insulator. Under these circumstances, we propose a scenario with a high temperature antiferrodistorsive paramagnetic semiconducting phase, followed by an intermediate regime with a partially ferrodistorsive paramagnetic semiconducting phase, and finally a low temperature partially ferrodistorsive antiferromagnetic band insulator phase with a possible V-V Peierls-type pairing.

Evidence of ion intercalation mediated band structure modification and opto-ionic coupling in lithium niobite

NASA Astrophysics Data System (ADS)

Shank, Joshua C.; Tellekamp, M. Brooks; Doolittle, W. Alan

2015-01-01

The theoretically suggested band structure of the novel p-type semiconductor lithium niobite (LiNbO2), the direct coupling of photons to ion motion, and optically induced band structure modifications are investigated by temperature dependent photoluminescence. LiNbO2 has previously been used as a memristor material but is shown here to be useful as a sensor owing to the electrical, optical, and chemical ease of lithium removal and insertion. Despite the high concentration of vacancies present in lithium niobite due to the intentional removal of lithium atoms, strong photoluminescence spectra are observed even at room temperature that experimentally confirm the suggested band structure implying transitions from a flat conduction band to a degenerate valence band. Removal of small amounts of lithium significantly modifies the photoluminescence spectra including additional larger than stoichiometric-band gap features. Sufficient removal of lithium results in the elimination of the photoluminescence response supporting the predicted transition from a direct to indirect band gap semiconductor. In addition, non-thermal coupling between the incident laser and lithium ions is observed and results in modulation of the electrical impedance.

Thermoelectric band engineering: The role of carrier scattering

NASA Astrophysics Data System (ADS)

Witkoske, Evan; Wang, Xufeng; Lundstrom, Mark; Askarpour, Vahid; Maassen, Jesse

2017-11-01

Complex electronic band structures, with multiple valleys or bands at the same or similar energies, can be beneficial for thermoelectric performance, but the advantages can be offset by inter-valley and inter-band scattering. In this paper, we demonstrate how first-principles band structures coupled with recently developed techniques for rigorous simulation of electron-phonon scattering provide the capabilities to realistically assess the benefits and trade-offs associated with these materials. We illustrate the approach using n-type silicon as a model material and show that intervalley scattering is strong. This example shows that the convergence of valleys and bands can improve thermoelectric performance, but the magnitude of the improvement depends sensitively on the relative strengths of intra- and inter-valley electron scattering. Because anisotropy of the band structure also plays an important role, a measure of the benefit of band anisotropy in the presence of strong intervalley scattering is presented.

Tunneling calculations for GaAs-Al(x)Ga(1-x)As graded band-gap sawtooth superlattices

NASA Technical Reports Server (NTRS)

Forrest, Kathrine; Meijer, Paul H. E.

1990-01-01

The transmission resonance spectra and tunneling current-voltage characteristics for direct conduction band electrons in sawtooth GaAs-Al(x)Ga(1-x)As superlattices are computed. Only direct-gap interfaces are considered. It is found that sawtooth superlattices exhibit resonant tunneling similar to that in step superlattices, manifested by correlation of peaks and regions of negative differential resistance in the current-voltage curves with transmission resonances. The Stark shift of the resonances of step-barrier superlattices is a linear function of the field, whereas in sawtooth superlattices under strong fields the shift is not a simple function of the field. This follows from the different ways in which the two structures deform under uniform electric fields: the sawtooth deforms into a staircase, at which field strength all barriers to tunneling are eradicated. The step-barrier superlattice always presents some barrier to tunneling, no matter how high the electric field strength.

Electronic structure and weak itinerant magnetism in metallic Y 2 Ni 7

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

Singh, David J.

2015-11-03

We describe a density functional study of the electronic structure and magnetism of Y₂Ni₇. The results show itinerant magnetism very similar to that in the weak itinerant ferromagnet Ni₃Al. The electropositive Y atoms in Y₂Ni₇ donate charge to the Ni host mostly in the form of s electrons. The non-spin-polarized state shows a high density of states at the Fermi level, N (E F), due to flat bands. This leads to a ferromagnetic instability. However, there are also several much more dispersive bands crossing E(F), which should promote the conductivity. Spin fluctuation effects appear to be comparable to or weakermore » than Ni₃Al, based on comparison with experimental data. Y₂Ni₇ provides a uniaxial analog to cubic Ni₃Al, for studying weak itinerant ferromagnetism, suggesting detailed measurements of its low temperature physical properties and spin fluctuations, as well as experiments under pressure.« less

The Portevin–Le Chatelier effect: a review of experimental findings

PubMed Central

Yilmaz, Ahmet

2011-01-01

The Portevin–Le Chatelier (PLC) effect manifests itself as an unstable plastic flow during tensile tests of some dilute alloys under certain regimes of strain rate and temperature. The plastic strain becomes localized in the form of bands which move along a specimen gauge in various ways as the PLC effect occurs. Because the localization of strain causes degradation of the inherent structural properties and surface quality of materials, understanding the effect is crucial for the effective use of alloys. The characteristic behaviors of localized strain bands and techniques commonly used to study the PLC effect are summarized in this review. A brief overview of experimental findings, the effect of material properties and test parameters on the PLC effect, and some discussion on the mechanisms of the effect are included. Tests for predicting the early failure of structural materials due to embrittlement induced by the PLC effect are also discussed. PMID:27877450

NiTi shape memory via solid-state nudge-elastic band

NASA Astrophysics Data System (ADS)

Zarkevich, Nikolai A.; Johnson, Duane D.

2014-03-01

We determine atomic mechanisms of the shape memory effect in NiTi from a generalized solid-state nudge elastic band (SSNEB) method. We consider transformation between the austenite B2 and the ground-state base-centered orthorhombic (BCO) structures. In these pathways we obtain the R-phase and discuss its structure. We confirm that BCO is the ground state, and determine the pathways to BCO martensite, which dictate transition barriers. While ideal B2 is unstable, we find a B2-like NiTi high-temperature solid phase with significant local displacement disorder, which is B2 on average. This B2-like phase appears to be entropically stabilized. This work is supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Science and Engineering. Ames Laboratory is operated for the U.S. DOE by Iowa State University under contract DE-AC02-07CH11358.

Chirality dependence of dipole matrix element of carbon nanotubes in axial magnetic field: A third neighbor tight binding approach

NASA Astrophysics Data System (ADS)

Chegel, Raad; Behzad, Somayeh

2014-02-01

We have studied the electronic structure and dipole matrix element, D, of carbon nanotubes (CNTs) under magnetic field, using the third nearest neighbor tight binding model. It is shown that the 1NN and 3NN-TB band structures show differences such as the spacing and mixing of neighbor subbands. Applying the magnetic field leads to breaking the degeneracy behavior in the D transitions and creates new allowed transitions corresponding to the band modifications. It is found that |D| is proportional to the inverse tube radius and chiral angle. Our numerical results show that amount of filed induced splitting for the first optical peak is proportional to the magnetic field by the splitting rate ν11. It is shown that ν11 changes linearly and parabolicly with the chiral angle and radius, respectively.

Growth of wurtzite CdTe nanowires on fluorine-doped tin oxide glass substrates and room-temperature bandgap parameter determination

NASA Astrophysics Data System (ADS)

Choi, Seon Bin; Song, Man Suk; Kim, Yong

2018-04-01

The growth of CdTe nanowires, catalyzed by Sn, was achieved on fluorine-doped tin oxide glass by physical vapor transport. CdTe nanowires grew along the 〈0001〉 direction, with a very rare and phase-pure wurtzite structure, at 290 °C. CdTe nanowires grew under Te-limited conditions by forming SnTe nanostructures in the catalysts and the wurtzite structure was energetically favored. By polarization-dependent and power-dependent micro-photoluminescence measurements of individual nanowires, heavy and light hole-related transitions could be differentiated, and the fundamental bandgap of wurtzite CdTe at room temperature was determined to be 1.562 eV, which was 52 meV higher than that of zinc-blende CdTe. From the analysis of doublet photoluminescence spectra, the valence band splitting energy between heavy hole and light hole bands was estimated to be 43 meV.

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

Watanabe, H.; Zhang, G. X.; Yoshida, K.

The level structure of 172Dy has been investigated for the first time by means of decay spectroscopy following in-flight fission of a 238U beam. A long-lived isomeric state with T1/2 = 0.71(5) s and Kπ = 8- has been identified at 1278 keV, which decays to the ground-state and γ -vibrational bands through hindered electromagnetic transitions, as well as to the daughter nucleus 172Ho via allowed β decays. The robust nature of the Kπ = 8- isomer and the ground-state rotational band reveals an axially-symmetric structure for this nucleus. Meanwhile, the γ -vibrational levels have been identified at unusually lowmore » excitation energy compared to the neighboring well-deformed nuclei, indicating the significance of the microscopic effect on the non-axial collectivity in this doubly mid-shell region. The underlying mechanism of enhanced γ vibration is discussed in comparison with the deformed Quasiparticle Random-Phase Approximation based on a Skyrme energy-density functional.« less

Band dependence of charge density wave in quasi-one-dimensional Ta2NiSe7 probed by orbital magnetoresistance

NASA Astrophysics Data System (ADS)

He, Jiaming; Zhang, Yiran; Wen, Libin; Yang, Yusen; Liu, Jinyu; Wu, Yueshen; Lian, Hailong; Xing, Hui; Wang, Shun; Mao, Zhiqiang; Liu, Ying

2017-07-01

Ta2NiSe7 is a quasi-one-dimensional (quasi-1D) transition-metal chalcogenide with Ta and Ni chain structures. An incommensurate charge-density wave (CDW) in this quasi-1D structure was well studied previously using tunnelling spectrum, X-ray, and electron diffraction, whereas its transport property and the relation to the underlying electronic states remain to be explored. Here, we report our results of the magnetoresistance (MR) on Ta2NiSe7. A breakdown of Kohler's rule is found upon entering the CDW state. Concomitantly, a clear change in curvature in the field dependence of MR is observed. We show that the curvature change is well described by the two-band orbital MR, with the hole density being strongly suppressed in the CDW state, indicating that the p orbitals from Se atoms dominate the change in transport through CDW transition.

The fabrication and optical detection of a vertical structure organic thin film transistor

NASA Astrophysics Data System (ADS)

Zhang, H.; Wang, D.; Jia, P.

2014-03-01

Using vacuum evaporation and sputtering process, we prepared a photoelectric transistor with the vertical structure of Cu/copper phthalocyanine (CuPc)/Al/copper phthalocyanine (CuPc)/ITO. The material of CuPc semiconductor has good photosensitive properties. Excitons will be generated after the optical signal irradiation in semiconductor material, and then transformed into photocurrent under the built-in electric field formed by the Schottky contact, as the organic transistor drive current makes the output current enlarged. The results show that the I-V characteristics of transistor are unsaturated. When device was irradiated by full band (white) light, its working current significantly increased. In full band white light, when Vec = 3 V, the ratio of light and no light current was ranged for 2.9-6.4 times. Device in the absence of light current amplification coefficient is 16.5, and white light amplification coefficient is 98.65.

First principles study of pressure induced polymorphic phase transition in trimethylamine

NASA Astrophysics Data System (ADS)

Abraham, B. Moses; Vaitheeswaran, G.

2018-04-01

The pressure induced variations on the crystal structure of various polymorphs of Trimethyamine (TMA-I, TMA-II, TMAIII) has been studied theoretically using first principles calculations up to 5 GPa. The obtained equilibrium lattice parameters using standard PBE-GGA functional for the ambient and high pressure phases are found to be in good agreement with the experimental values. We calculated the enthalpies of each phase to assess their relative stability. Our results also supports the existence of additional phase transitions of TMA into two new polymorphs under external pressure. The TMA-I to TMA-II transition is found to occur at 1.41 GPa and the TMA-II to TMA-III transition at 3.33 GPa. The electronic band structure calculations using Tran Blaha-modified Becke Johnson (TB-mBJ) potential show that these polymorphs of TMA are indirect band gap insulators.

Six-band terahertz metamaterial absorber based on the combination of multiple-order responses of metallic patches in a dual-layer stacked resonance structure.

PubMed

Wang, Ben-Xin; Wang, Gui-Zhen; Sang, Tian; Wang, Ling-Ling

2017-01-25

This paper reports on a numerical study of the six-band metamaterial absorber composed of two alternating stack of metallic-dielectric layers on top of a continuous metallic plane. Six obvious resonance peaks with high absorption performance (average larger than 99.37%) are realized. The first, third, fifth, and the second, fourth, sixth resonance absorption bands are attributed to the multiple-order responses (i.e., the 1-, 3- and 5-order responses) of the bottom- and top-layer of the structure, respectively, and thus the absorption mechanism of six-band absorber is due to the combination of two sets of the multiple-order resonances of these two layers. Besides, the size changes of the metallic layers have the ability to tune the frequencies of the six-band absorber. Employing the results, we also present a six-band polarization tunable absorber through varying the sizes of the structure in two orthogonal polarization directions. Moreover, nine-band terahertz absorber can be achieved by using a three-layer stacked structure. Simulation results indicate that the absorber possesses nine distinct resonance bands, and average absorptivities of them are larger than 94.03%. The six-band or nine-band absorbers obtained here have potential applications in many optoelectronic and engineering technology areas.

Structural and diagenetic evolution of deformation bands in contractional and extensional tectonic regimes

NASA Astrophysics Data System (ADS)

Eichhubl, P.; O'Brien, C. M.; Elliott, S. J.

2016-12-01

Mechanisms of brittle deformation of sediments and sedimentary rock change with burial because of increasing confining stress, change in pore fluid chemical and temperature conditions, and diagenetic state. In the field, these changes are observed in a transition from early non-cataclastic to later cataclastic deformation bands and to joint-based structures. Jurassic eolian sandstones in the San Rafael monocline and adjacent San Rafael Desert region, Utah, allow comparison of deformation band structures and their diagenetic attributes in contractional and extensional tectonic settings in close proximity. In the Entrada and Navajo Sandstones, we observe up to six generations of deformation bands, with earliest non-cataclastic bands having diffuse boundaries to host rock, and short and irregular traces. Later bands are cataclastic, more sharply defined, with long and straight traces. Cataclastic bands in the San Rafael monocline are interpreted to form as reverse faults during progressive rotation of the steeply dipping fold limb, resulting in an array of bands of varying dip. Bands in the San Rafael Desert form as normal faults with a narrower dip range. Although structural characteristics of bands differ in extensional and contractional tectonic regimes, cataclastic bands in either regime have comparable amount of porosity loss and quartz cementation indicating that tectonic regime does not influence band diagenesis. Abundance of quartz cement in bands, determined by point counting of SEM images, increases from earlier to later generations of bands and, within a single generation, with increasing slip along the band, reaching up to 24% of band volume. This trend is attributed to an increase in cataclasis with increasing host rock cementation and confining stress during burial, and, within the same generation, with increasing slip. Porosity loss by cementation tends to dominate over porosity loss by mechanical compaction. These findings demonstrate that quartz cementation and thus band permeability are primarily controlled by the degree of cataclasis in the bands, and highlight the interdependence of mechanical deformation and chemical diagenetic processes in deformation bands.

Second-harmonic generation at angular incidence in a negative-positive index photonic band-gap structure.

PubMed

D'Aguanno, Giuseppe; Mattiucci, Nadia; Scalora, Michael; Bloemer, Mark J

2006-08-01

In the spectral region where the refractive index of the negative index material is approximately zero, at oblique incidence, the linear transmission of a finite structure composed of alternating layers of negative and positive index materials manifests the formation of a new type of band gap with exceptionally narrow band-edge resonances. In particular, for TM-polarized (transverse magnetic) incident waves, field values that can be achieved at the band edge may be much higher compared to field values achievable in standard photonic band-gap structures. We exploit the unique properties of these band-edge resonances for applications to nonlinear frequency conversion, second-harmonic generation, in particular. The simultaneous availability of high field localization and phase matching conditions may be exploited to achieve second-harmonic conversion efficiencies far better than those achievable in conventional photonic band-gap structures. Moreover, we study the role played by absorption within the negative index material, and find that the process remains efficient even for relatively high values of the absorption coefficient.

Design of radial phononic crystal using annular soft material with low-frequency resonant elastic structures

NASA Astrophysics Data System (ADS)

Gao, Nansha; Wu, Jiu Hui; Yu, Lie; Xin, Hang

2016-10-01

Using FEM, we theoretically study the vibration properties of radial phononic crystal (RPC) with annular soft material. The band structures, transmission spectra, and displacement fields of eigenmode are given to estimate the starting and cut-off frequency of band gaps. Numerical calculation results show that RPC with annular soft material can yield low-frequency band gaps below 350 Hz. Annular soft material decreases equivalent stiffness of the whole structure effectively, and makes corresponding band gaps move to the lower frequency range. Physical mechanism behind band gaps is the coupling effect between long or traveling wave in plate matrix and the vibrations of corrugations. By changing geometrical dimensions of plate thickness e, the length of silicone rubber h2, and the corrugation width b, we can control the location and width of the first band gap. These research conclusions of RPC structure with annular soft material can potentially be applied to optimize band gaps, generate filters, and design acoustic devices.

Design of a dual band metamaterial absorber for Wi-Fi bands

NASA Astrophysics Data System (ADS)

Alkurt, Fatih Özkan; Baǧmancı, Mehmet; Karaaslan, Muharrem; Bakır, Mehmet; Altıntaş, Olcay; Karadaǧ, Faruk; Akgöl, Oǧuzhan; Ünal, Emin

2018-02-01

The goal of this work is to design and fabrication of a dual band metamaterial based absorber for Wireless Fidelity (Wi-Fi) bands. Wi-Fi has two different operating frequencies such as 2.45 GHz and 5 GHz. A dual band absorber is proposed and the proposed structure consists of two layered unit cells, and different sized square split ring (SSR) resonators located on each layers. Copper is used for metal layer and resonator structure, FR-4 is used as substrate layer in the proposed structure. This designed dual band metamaterial absorber is used in the wireless frequency bands which has two center frequencies such as 2.45 GHz and 5 GHz. Finite Integration Technique (FIT) based simulation software used and according to FIT based simulation results, the absorption peak in the 2.45 GHz is about 90% and the another frequency 5 GHz has absorption peak near 99%. In addition, this proposed structure has a potential for energy harvesting applications in future works.

Band structure of the quasi two-dimensional purple molybdenum bronze

NASA Astrophysics Data System (ADS)

Guyot, H.; Balaska, H.; Perrier, P.; Marcus, J.

2006-09-01

The molybdenum purple bronze KMo 6O 17 is quasi two-dimensional (2D) metallic oxide that shows a Peierls transition towards a metallic charge density wave state. Since this specific transition is directly related to the electron properties of the normal state, we have investigated the electronic structure of this bronze at room temperature. The shape of the Mo K1s absorption edge reveals the presence of distorted MoO 6 octahedra in the crystallographic structure. Photoemission experiments evidence a large conduction band, with a bandwidth of 800 meV and confirm the metallic character of this bronze. A wide depleted zone separates the conduction band from the valence band that exhibits a fourfold structure, directly connected to the octahedral symmetry of the Mo sites. The band structure is determined by ARUPS in two main directions of the (0 0 1) Brillouin zone. It exhibits some unpredicted features but corroborates the earlier theoretical band structure and Fermi surface. It confirms the hidden one-dimensionality of KMo 6O 17 that has been proposed to explain the origin of the Peierls transition in this 2D compound.

Hinge-like structure induced unusual properties of black phosphorus and new strategies to improve the thermoelectric performance

PubMed Central

Qin, Guangzhao; Yan, Qing-Bo; Qin, Zhenzhen; Yue, Sheng-Ying; Cui, Hui-Juan; Zheng, Qing-Rong; Su, Gang

2014-01-01

We systematically investigated the geometric, electronic and thermoelectric (TE) properties of bulk black phosphorus (BP) under strain. The hinge-like structure of BP brings unusual mechanical responses such as anisotropic Young's modulus and negative Poisson's ratio. A sensitive electronic structure of BP makes it transform among metal, direct and indirect semiconductors under strain. The maximal figure of merit ZT of BP is found to be 0.72 at 800 K that could be enhanced to 0.87 by exerting an appropriate strain, revealing BP could be a potential medium-high temperature TE material. Such strain-induced enhancements of TE performance are often observed to occur at the boundary of the direct-indirect band gap transition, which can be attributed to the increase of degeneracy of energy valleys at the transition point. By comparing the structure of BP with SnSe, a family of potential TE materials with hinge-like structure are suggested. This study not only exposes various novel properties of BP under strain, but also proposes effective strategies to seek for better TE materials. PMID:25374306

Brittle deformation and slope failure at the North Menan Butte tuff cone, Eastern Snake River Plain, Idaho

USGS Publications Warehouse

Okubo, Chris H.

2014-01-01

The manifestation of brittle deformation within inactive slumps along the North Menan Butte, a basaltic tuff cone in the Eastern Snake River Plain, is investigated through field and laboratory studies. Microstructural observations indicate that brittle strain is localized along deformation bands, a class of structural discontinuity that is predominant within moderate to high-porosity, clastic sedimentary rocks. Various subtypes of deformation bands are recognized in the study area based on the sense of strain they accommodate. These include dilation bands (no shear displacement), dilational shear bands, compactional shear bands and simple shear bands (no volume change). Measurements of the host rock permeability between the deformation bands indicate that the amount of brittle strain distributed throughout this part of the rock is negligible, and thus deformation bands are the primary means by which brittle strain is manifest within this tuff. Structural discontinuities that are similar in appearance to deformation bands are observed in other basaltic tuffs. Therefore deformation bands may represent a common structural feature of basaltic tuffs that have been widely misclassified as fractures. Slumping and collapse along the flanks of active volcanoes strongly influence their eruptive behavior and structural evolution. Therefore characterizing the process of deformation band and fault growth within basaltic tuff is key to achieving a more complete understanding of the evolution of basaltic volcanoes and their associated hazards.

Highly mismatched GaN1-x Sb x alloys: synthesis, structure and electronic properties

NASA Astrophysics Data System (ADS)

Yu, K. M.; Sarney, W. L.; Novikov, S. V.; Segercrantz, N.; Ting, M.; Shaw, M.; Svensson, S. P.; Martin, R. W.; Walukiewicz, W.; Foxon, C. T.

2016-08-01

Highly mismatched alloys (HMAs) is a class of semiconductor alloys whose constituents are distinctly different in terms of size, ionicity and/or electronegativity. Electronic properties of the alloys deviate significantly from an interpolation scheme based on small deviations from the virtual crystal approximation. Most of the HMAs were only studied in a dilute composition limit. Recent advances in understanding of the semiconductor synthesis processes allowed growth of thin films of HMAs under non-equilibrium conditions. Thus reducing the growth temperature allowed synthesis of group III-N-V HMAs over almost the entire composition range. This paper focuses on the GaN x Sb1-x HMA which has been suggested as a potential material for solar water dissociation devices. Here we review our recent work on the synthesis, structural and optical characterization of GaN1-x Sb x HMA. Theoretical modeling studies on its electronic structure based on the band anticrossing (BAC) model are also reviewed. In particular we discuss the effects of growth temperature, Ga flux and Sb flux on the incorporation of Sb, film microstructure and optical properties of the alloys. Results obtained from two separate MBE growths are directly compared. Our work demonstrates that a large range of direct bandgap energies from 3.4 eV to below 1.0 eV can be achieved for this alloy grown at low temperature. We show that the electronic band structure of GaN1-x Sb x HMA over the entire composition range is well described by a modified BAC model which includes the dependence of the host matrix band edges as well as the BAC model coupling parameters on composition. We emphasize that the modified BAC model of the electronic band structure developed for the full composition of GaN x Sb1-x is general and is applicable to any HMA.

Fine structure of the red luminescence band in undoped GaN

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

Reshchikov, M. A., E-mail: mreshchi@vcu.edu; Usikov, A.; Saint-Petersburg National Research University of Information Technologies, Mechanics and Optics, 49 Kronverkskiy Ave., 197101 Saint Petersburg

2014-01-20

Many point defects in GaN responsible for broad photoluminescence (PL) bands remain unidentified. Their presence in thick GaN layers grown by hydride vapor phase epitaxy (HVPE) detrimentally affects the material quality and may hinder the use of GaN in high-power electronic devices. One of the main PL bands in HVPE-grown GaN is the red luminescence (RL) band with a maximum at 1.8 eV. We observed the fine structure of this band with a zero-phonon line (ZPL) at 2.36 eV, which may help to identify the related defect. The shift of the ZPL with excitation intensity and the temperature-related transformation of the RLmore » band fine structure indicate that the RL band is caused by transitions from a shallow donor (at low temperature) or from the conduction band (above 50 K) to an unknown deep acceptor having an energy level 1.130 eV above the valence band.« less

Integrity of central nervous function in diabetes mellitus assessed by resting state EEG frequency analysis and source localization.

PubMed

Frøkjær, Jens B; Graversen, Carina; Brock, Christina; Khodayari-Rostamabad, Ahmad; Olesen, Søren S; Hansen, Tine M; Søfteland, Eirik; Simrén, Magnus; Drewes, Asbjørn M

2017-02-01

Diabetes mellitus (DM) is associated with structural and functional changes of the central nervous system. We used electroencephalography (EEG) to assess resting state cortical activity and explored associations to relevant clinical features. Multichannel resting state EEG was recorded in 27 healthy controls and 24 patients with longstanding DM and signs of autonomic dysfunction. The power distribution based on wavelet analysis was summarized into frequency bands with corresponding topographic mapping. Source localization analysis was applied to explore the electrical cortical sources underlying the EEG. Compared to controls, DM patients had an overall decreased EEG power in the delta (1-4Hz) and gamma (30-45Hz) bands. Topographic analysis revealed that these changes were confined to the frontal region for the delta band and to central cortical areas for the gamma band. Source localization analysis identified sources with reduced activity in the left postcentral gyrus for the gamma band and in right superior parietal lobule for the alpha1 (8-10Hz) band. DM patients with clinical signs of autonomic dysfunction and gastrointestinal symptoms had evidence of altered resting state cortical processing. This may reflect metabolic, vascular or neuronal changes associated with diabetes. Copyright © 2017 Elsevier Inc. All rights reserved.

A simplified approach to the band gap correction of defect formation energies: Al, Ga, and In-doped ZnO

NASA Astrophysics Data System (ADS)

Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M. N.; Dixit, H.; Lamoen, D.; Partoens, B.

2013-01-01

The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the Heyd-Scuseria-Ernzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems.

Influence of Atomic Hydrogen, Band Bending, and Defects in the Top Few Nanometers of Hydrothermally Prepared Zinc Oxide Nanorods

NASA Astrophysics Data System (ADS)

Al-Saadi, Mubarak J.; Al-Harthi, Salim H.; Kyaw, Htet H.; Myint, Myo T. Z.; Bora, Tanujjal; Laxman, Karthik; Al-Hinai, Ashraf; Dutta, Joydeep

2017-01-01

We report on the surface, sub-surface (top few nanometers) and bulk properties of hydrothermally grown zinc oxide (ZnO) nanorods (NRs) prior to and after hydrogen treatment. Upon treating with atomic hydrogen (H*), upward and downward band bending is observed depending on the availability of molecular H2O within the structure of the NRs. In the absence of H2O, the H* treatment demonstrated a cleaning effect of the nanorods, leading to a 0.51 eV upward band bending. In addition, enhancement in the intensity of room temperature photoluminescence (PL) signals due to the creation of new surface defects could be observed. The defects enhanced the visible light activity of the ZnO NRs which were subsequently used to photocatalytically degrade aqueous phenol under simulated sunlight. On the contrary, in the presence of H2O, H* treatment created an electronic accumulation layer inducing downward band bending of 0.45 eV ( 1/7th of the bulk ZnO band gap) along with the weakening of the defect signals as observed from room temperature photoluminescence spectra. The results suggest a plausible way of tailoring the band bending and defects of the ZnO NRs through control of H2O/H* species.

Photonic band edge assisted spontaneous emission enhancement from all Er3+ 1-D photonic band gap structure

NASA Astrophysics Data System (ADS)

Chiasera, A.; Meroni, C.; Varas, S.; Valligatla, S.; Scotognella, F.; Boucher, Y. G.; Lukowiak, A.; Zur, L.; Righini, G. C.; Ferrari, M.

2018-06-01

All Er3+ doped dielectric 1-D Photonic Band Gap Structure was fabricated by rf-sputtering technique. The structure was constituted by of twenty pairs of SiO2/TiO2 alternated layers doped with Er3+ ions. The scanning electron microscopy was used to check the morphology of the structure. Transmission measurements put in evidence the stop band in the range 1500 nm-1950 nm. The photoluminescence measurements were obtained by optically exciting the sample and detecting the emitted light in the 1.5 μm region at different detection angles. Luminescence spectra and luminescence decay curves put in evidence that the presence of the stop band modify the emission features of the Er3+ ions.

Synthesis of Nanocrystalline SnOx (x = 1–2) Thin Film Using a Chemical Bath Deposition Method with Improved Deposition Time, Temperature and pH

PubMed Central

Ebrahimiasl, Saeideh; Yunus, Wan Md. Zin Wan; Kassim, Anuar; Zainal, Zulkarnain

2011-01-01

Nanocrystalline SnOx (x = 1–2) thin films were prepared on glass substrates by a simple chemical bath deposition method. Triethanolamine was used as complexing agent to decrease time and temperature of deposition and shift the pH of the solution to the noncorrosive region. The films were characterized for composition, surface morphology, structure and optical properties. X-ray diffraction analysis confirms that SnOx thin films consist of a polycrystalline structure with an average grain size of 36 nm. Atomic force microscopy studies show a uniform grain distribution without pinholes. The elemental composition was evaluated by energy dispersive X-ray spectroscopy. The average O/Sn atomic percentage ratio is 1.72. Band gap energy and optical transition were determined from optical absorbance data. The film was found to exhibit direct and indirect transitions in the visible spectrum with band gap values of about 3.9 and 3.7 eV, respectively. The optical transmittance in the visible region is 82%. The SnOx nanocrystals exhibit an ultraviolet emission band centered at 392 nm in the vicinity of the band edge, which is attributed to the well-known exciton transition in SnOx. Photosensitivity was detected in the positive region under illumination with white light. PMID:22163690

Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

NASA Astrophysics Data System (ADS)

Majidi, Soleyman; Achour, Amine; Rai, D. P.; Nayebi, Payman; Solaymani, Shahram; Beryani Nezafat, Negin; Elahi, Seyed Mohammad

In this work, we investigated the electronic and structural properties of various defects including single Sn and C vacancies, double vacancy of the Sn and C atoms, anti-sites, position exchange and the Stone-Wales (SW) defects in SnC nanosheets by using density-functional theory (DFT). We found that various vacancy defects in the SnC monolayer can change the electronic and structural properties. Our results show that the SnC is an indirect band gap compound, with the band gap of 2.10 eV. The system turns into metal for both structure of the single Sn and C vacancies. However, for the double vacancy contained Sn and C atoms, the structure remains semiconductor with the direct band gap of 0.37 eV at the G point. We also found that for anti-site defects, the structure remains semiconductor and for the exchange defect, the structure becomes indirect semiconductor with the K-G point and the band gap of 0.74 eV. Finally, the structure of SW defect remains semiconductor with the direct band gap at K point with band gap of 0.54 eV.

Green, stable and earth abundant ionic PV absorbers based on chalcogenide perovskite

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

Zeng, Hao

Searching for inexpensive, environment-friendly, and air-stable absorber materials for thin film solar cells has become a key thrust of PV research. Supported by this one-year award, the UB-RPI team aims to develop a novel class of semiconductors — chalcogenide perovskites. Sharing some similarities to the widely researched halide perovskites, and unlike most conventional semiconductors, the chalcogenide perovskites are strongly ionic. Such characteristics is expected to provide intrinsic defect properties favorable for charge transport in PV absorbers. In this one-year project, we confirmed structural stability of the BaZrS3 material through high pressure Raman studies. We find no evidence that the perovskitemore » structure of BaZrS3 undergoes any phase changes under hydrostatic pressure to at least 8.9 GPa. Our results indicate the robust structural stability of BaZrS3, and suggest cation alloying as a viable approach for band-gap engineering for photovoltaic and other applications. We also achieved reduced band gap to 1.45 eV by Ti-alloying of BaZrS3, which is close to the optimal value for a single junction solar cell. We further synthesized BaZrS3 thin films with desired crystal structure and band gap. The optical absorption is high as expected. The carrier mobility is moderate. The high processing temperature limits its ability for device integration. We are working on deposition of chalcogenide perovskite thin films using molecular beam epitaxy.« less

Surface vibrational structure at alkane liquid/vapor interfaces

NASA Astrophysics Data System (ADS)

Esenturk, Okan; Walker, Robert A.

2006-11-01

Broadband vibrational sum frequency spectroscopy (VSFS) has been used to examine the surface structure of alkane liquid/vapor interfaces. The alkanes range in length from n-nonane (C9H20) to n-heptadecane (C17H36), and all liquids except heptadecane are studied at temperatures well above their bulk (and surface) freezing temperatures. Intensities of vibrational bands in the CH stretching region acquired under different polarization conditions show systematic, chain length dependent changes. Data provide clear evidence of methyl group segregation at the liquid/vapor interface, but two different models of alkane chain structure can predict chain length dependent changes in band intensities. Each model leads to a different interpretation of the extent to which different chain segments contribute to the anisotropic interfacial region. One model postulates that changes in vibrational band intensities arise solely from a reduced surface coverage of methyl groups as alkane chain length increases. The additional methylene groups at the surface must be randomly distributed and make no net contribution to the observed VSF spectra. The second model considers a simple statistical distribution of methyl and methylene groups populating a three dimensional, interfacial lattice. This statistical picture implies that the VSF signal arises from a region extending several functional groups into the bulk liquid, and that the growing fraction of methylene groups in longer chain alkanes bears responsibility for the observed spectral changes. The data and resulting interpretations provide clear benchmarks for emerging theories of molecular structure and organization at liquid surfaces, especially for liquids lacking strong polar ordering.

Theoretical studies on band structure and optical gain of GaInAsN/GaAs /GaAs cylindrical quantum dot

NASA Astrophysics Data System (ADS)

Mal, Indranil; Samajdar, Dip Prakash; John Peter, A.

2018-07-01

Electronic band structure, effective masses, band offsets and optical gain of Ga0.661In0.339N0.0554As0.9446/GaAs quantum dot systems are investigated using 10 band k·p Hamiltonian for various nitrogen and indium concentrations. The calculations include the effects of strain generated due to the lattice mismatch and the effective band gap of GaInAsN/GaAs heterostructures. The variation of conduction band, light hole and heavy hole band offsets with indium and nitrogen compositions in the alloy are obtained. The band structure of Ga0.661In0.339N0.0554As0.9446/GaAs quantum dot is found in the crystal directions Δ (100) and Λ (111) using 10 band k·p Hamiltonian. The optical gain of the cylindrical quantum dot structures as functions of surface carrier concentration and the dot radius is investigated. Our results show that the tensile strain of 1.34% generates a band gap of 0.59 eV and the compressive strain of 2.2% produces a band gap of 1.28 eV and the introduction of N atoms has no effect on the spin orbit split off band. The variation of optical gain with the dot size and the carrier concentration indicates that the optical gain increases with the decrease in the radius of the quantum dot. The results may be useful for the potential applications in optical devices.

Band Structure of the IV-VI Black Phosphorus Analog and Thermoelectric SnSe

NASA Astrophysics Data System (ADS)

Pletikosić, I.; von Rohr, F.; Pervan, P.; Das, P. K.; Vobornik, I.; Cava, R. J.; Valla, T.

2018-04-01

The success of black phosphorus in fast electronic and photonic devices is hindered by its rapid degradation in the presence of oxygen. Orthorhombic tin selenide is a representative of group IV-VI binary compounds that are robust and isoelectronic and share the same structure with black phosphorus. We measure the band structure of SnSe and find highly anisotropic valence bands that form several valleys having fast dispersion within the layers and negligible dispersion across. This is exactly the band structure desired for efficient thermoelectric generation where SnSe has shown great promise.

Band Structure of the IV-VI Black Phosphorus Analog and Thermoelectric SnSe

DOE PAGES

Pletikosic, Ivo; von Rohr, F.; Pervan, P.; ...

2018-04-10

Here, the success of black phosphorus in fast electronic and photonic devices is hindered by its rapid degradation in the presence of oxygen. Orthorhombic tin selenide is a representative of group IV-VI binary compounds that are robust and isoelectronic and share the same structure with black phosphorus. We measure the band structure of SnSe and find highly anisotropic valence bands that form several valleys having fast dispersion within the layers and negligible dispersion across. This is exactly the band structure desired for efficient thermoelectric generation where SnSe has shown great promise.

Band Structure of the IV-VI Black Phosphorus Analog and Thermoelectric SnSe

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

Pletikosic, Ivo; von Rohr, F.; Pervan, P.

Here, the success of black phosphorus in fast electronic and photonic devices is hindered by its rapid degradation in the presence of oxygen. Orthorhombic tin selenide is a representative of group IV-VI binary compounds that are robust and isoelectronic and share the same structure with black phosphorus. We measure the band structure of SnSe and find highly anisotropic valence bands that form several valleys having fast dispersion within the layers and negligible dispersion across. This is exactly the band structure desired for efficient thermoelectric generation where SnSe has shown great promise.

Compact electromagnetic bandgap structures for notch band in ultra-wideband applications.

PubMed

Rotaru, Mihai; Sykulski, Jan

2010-01-01

This paper introduces a novel approach to create notch band filters in the front-end of ultra-wideband (UWB) communication systems based on electromagnetic bandgap (EBG) structures. The concept presented here can be implemented in any structure that has a microstrip in its configuration. The EBG structure is first analyzed using a full wave electromagnetic solver and then optimized to work at WLAN band (5.15-5.825 GHz). Two UWB passband filters are used to demonstrate the applicability and effectiveness of the novel EBG notch band feature. Simulation results are provided for two cases studied.

Compact Electromagnetic Bandgap Structures for Notch Band in Ultra-Wideband Applications

PubMed Central

Rotaru, Mihai; Sykulski, Jan

2010-01-01

This paper introduces a novel approach to create notch band filters in the front-end of ultra-wideband (UWB) communication systems based on electromagnetic bandgap (EBG) structures. The concept presented here can be implemented in any structure that has a microstrip in its configuration. The EBG structure is first analyzed using a full wave electromagnetic solver and then optimized to work at WLAN band (5.15–5.825 GHz). Two UWB passband filters are used to demonstrate the applicability and effectiveness of the novel EBG notch band feature. Simulation results are provided for two cases studied. PMID:22163430

Tuning the band gap in hybrid tin iodide perovskite semiconductors using structural templating.

PubMed

Knutson, Jeremy L; Martin, James D; Mitzi, David B

2005-06-27

Structural distortions within the extensive family of organic/inorganic hybrid tin iodide perovskite semiconductors are correlated with their experimental exciton energies and calculated band gaps. The extent of the in- and out-of-plane angular distortion of the SnI4(2-) perovskite sheets is largely determined by the relative charge density and steric requirements of the organic cations. Variation of the in-plane Sn-I-Sn bond angle was demonstrated to have the greatest impact on the tuning of the band gap, and the equatorial Sn-I bond distances have a significant secondary influence. Extended Hückel tight-binding band calculations are employed to decipher the crystal orbital origins of the structural effects that fine-tune the band structure. The calculations suggest that it may be possible to tune the band gap by as much as 1 eV using the templating influence of the organic cation.

A Chemical Understanding of the Band Convergence in Thermoelectric CoSb 3 Skutterudites: Influence of Electron Population, Local Thermal Expansion, and Bonding Interactions

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

Hanus, Riley; Guo, Xingyu; Tang, Yinglu

2017-01-13

N-Type skutterudites, such as Yb xCo 4Sb 12, have recently been shown to exhibit high valley degeneracy with possible band convergence, explaining the excellent thermoelectric efficiency of these materials. Using a combined theoretical and experimental approach involving temperature-dependent synchrotron diffraction, molecular orbital diagrams, and computational studies, the chemical nature of critical features in the band structure is highlighted. We identify how n-type doping on the filler site induces structural changes that are observed in both the diffraction data and computational results. Additionally, we show how chemical n-type doping slightly alters the electronic band structure, moving the high-valley degeneracy secondary conductionmore » band closer to the primary conduction band and thus inducing band convergence.« less

Tuning the photovoltaic effect of multiferroic CoFe2O4/Pb(Zr, Ti)O3 composite films by magnetic fields

NASA Astrophysics Data System (ADS)

Pan, Dan-Feng; Chen, Guang-Yi; Bi, Gui-Feng; Zhang, Hao; Liu, Jun-Ming; Wang, Guang-Hou; Wan, Jian-Guo

2016-05-01

The 0-3 type CoFe2O4-Pb(Zr,Ti)O3 (CFO-PZT) multiferroic composite films have been prepared by a sol-gel process and spin-coating technique. A confirmable photovoltaic effect is observed under ultraviolet light irradiation. Moreover, this photovoltaic effect can be tuned by external magnetic fields. The maximum magnetic modulation ratios of short-circuit current density and open-circuit voltage can reach as high as 13.7% and 12.8% upon the application of 6 kOe DC magnetic field. Through remnant polarization measurements under various magnetic fields and detailed analysis of the energy band structures, we elucidate the mechanism of tuning photovoltaic effect by magnetic fields and attribute it to the combination of two factors. One is the decreased ferroelectric-polarization-induced depolarization electric field and another is the band structure reconstruction at CFO-PZT interfaces, both of which are dominated by the magnetoelectric coupling via interfacial stress transferring at nanoscale. This work makes some attempts of coupling photo-induced effects with magnetoelectric effect in multiferroic materials and will widen the practical ranges of multiferroic-based applications.

A layered Dirac system candidate: Fermi surface and anomalous Berry phase in ZrSiSe

NASA Astrophysics Data System (ADS)

Chiu, Yu-Che; Chen, Kuan-Wen; Graf, David; Zhou, Qiong; Martin, Thomas J.; Chan, Julia Y.; Johannes, Michelle; Baumbach, Ryan E.; Balicas, Luis

ZrSiSe was recently claimed to correspond to a novel type of nodal Dirac system. We synthesized single crystals through a combination of solid state reaction and chemical vapor transport. The as-grown single crystals display residual resistivities on the order of 100 nOhmcm at 2K yielding a resistivity ratio surpassing 200. Magnetoresistance (MR) measurements reveal a non-saturating increase in the resistivity by a factor of 500000% under fields up to 35 Tesla. De Haas van Alphen measurements under high magneticfields reveal a Fermi surface that is more complex than previously reported, although its geometry generally agrees with band structure calculations that indicate Dirac-like dispersion in the bulk around the Fermi energy. The charge carrier effective masses extracted from Lifshitz-Kosevich (LK) fits to the amplitude of quantum oscillations were found to range between 0.08me to 0.5me where me is the free electron mass. Fittings of the oscillatory signal to the LK formalism further reveal the existence of cyclotron orbits displaying non-trivial Berry phases approaching pi, which is consistent with the expectations from band structure calculations. funded by DOE, NSF, NHMFL.

Hidden phase in parent Fe-pnictide superconductors

NASA Astrophysics Data System (ADS)

Ali, Khadiza; Adhikary, Ganesh; Thakur, Sangeeta; Patil, Swapnil; Mahatha, Sanjoy K.; Thamizhavel, A.; De Ninno, Giovanni; Moras, Paolo; Sheverdyaeva, Polina M.; Carbone, Carlo; Petaccia, Luca; Maiti, Kalobaran

2018-02-01

We investigate the origin of exoticity in Fe-based systems via studying the fermiology of CaFe2As2 employing angle-resolved photoemission spectroscopy. While the Fermi surfaces (FSs) at 200 K and 31 K are observed to exhibit two-dimensional and three-dimensional (3D) topology, respectively, the FSs at intermediate temperatures reveal the emergence of the 3D topology at a temperature much lower than the structural and magnetic phase transition temperature (170 K, for the sample under scrutiny). This leads to the conclusion that the evolution of FS topology is not directly driven by the structural transition. In addition, we discover the existence in ambient conditions of energy bands related to the cT phase. These bands are distinctly resolved in the high-photon energy spectra exhibiting strong Fe 3 d character. They gradually move to higher binding energies due to thermal compression with cooling, leading to the emergence of 3D topology in the Fermi surface. These results reveal the so-far hidden existence of a cT phase under ambient conditions, which is argued to lead to quantum fluctuations responsible for the exotic electronic properties in Fe-pnictide superconductors.

Structure and luminescence of nanocrystalline gallium nitride synthesized by a novel polymer pyrolysis route

NASA Astrophysics Data System (ADS)

Garcia, Rafael; Hirata, Gustavo A.; Thomas, Alan C.; Ponce, Fernando A.

2006-10-01

Thermal decomposition in a horizontal quartz tube reactor of a polymer [-(CH 6N 4O) 3Ga(NO 3) 3-] in a nitrogen atmosphere, yield directly nano-structured gallium nitride (GaN) powder. The polymer was obtained by the reaction between high purity gallium nitrate (Ga(NO 3) 3) dissolved in toluene and carbohydrazide as an azotic ligand. The powder synthesized by this method showed a yellow color and elemental analysis suggested that the color is due to some carbon and oxygen impurities in the as-synthesized powder. Electron microscopy showed that the as-synthesized powders consist of a mixture of various porous particles containing nanowires and nano-sized platelets. The size of the crystallites can be controlled by annealing processes under ammonia. Photoluminescence analysis at 10 K on as-synthesized powders showed a broad red luminescence around 668 nm under UV laser excitation (He-Cd laser, 325 nm). However after annealing process the red luminescence disappears and the typical band edge emission of GaN around 357 nm (3.47 eV) and the UV band were the dominant emissions in the PL spectra.

Acoustic band gaps of the woodpile sonic crystal with the simple cubic lattice

NASA Astrophysics Data System (ADS)

Wu, Liang-Yu; Chen, Lien-Wen

2011-02-01

This study theoretically and experimentally investigates the acoustic band gap of a three-dimensional woodpile sonic crystal. Such crystals are built by blocks or rods that are orthogonally stacked together. The adjacent layers are perpendicular to each other. The woodpile structure is embedded in air background. Their band structures and transmission spectra are calculated using the finite element method with a periodic boundary condition. The dependence of the band gap on the width of the stacked rods is discussed. The deaf bands in the band structure are observed by comparing with the calculated transmission spectra. The experimental transmission spectra for the Γ-X and Γ-X' directions are also presented. The calculated results are compared with the experimental results.

Swift heavy ion irradiation effects on structural, optical properties and ac conductivity of polypyrrole nanofibers

NASA Astrophysics Data System (ADS)

Hazarika, J.; Kumar, A.

2016-12-01

Polypyrrole (PPy) nanofibers have been synthesized by interfacial polymerization method and irradiated with 160 MeV Ni12+ ions under vacuum with fluences in the range of 1010-1012 ions/cm2. High-resolution transmission electron microscopy results show that upon swift heavy ion (SHI) irradiation the PPy nanofibers become denser. The crystallinity of PPy nanofibers increases upon SHI irradiation, while their d-spacing decreases. Upon SHI irradiation, the polaron absorption band gets red-shifted indicating reduction in the optical band gap energy of the irradiated PPy nanofibers. The indirect optical band gap energy is decreased as compared to corresponding direct optical band gap energy. The number of carbon atoms per conjugation length (N) and carbon atoms per cluster (M) of the SHI-irradiated PPy nanofibers increase with increasing the irradiation fluence. Fourier transform infrared spectra reveal the enhancement in intensity of some characteristic vibration bands upon SHI irradiation. The thermal stability of the PPy nanofibers is enhanced on SHI irradiation. The charge carriers in both pristine and irradiated PPy nanofibers follow the correlated barrier hopping mechanism. Scaling of ac conductivity reveals that the conduction mechanism is independent of the SHI irradiation fluence.

Circulation of spoof surface plasmon polaritons: Implementation and verification

NASA Astrophysics Data System (ADS)

Pan, Junwei; Wang, Jiafu; Qiu, Tianshuo; Pang, Yongqiang; Li, Yongfeng; Zhang, Jieqiu; Qu, Shaobo

2018-05-01

In this letter, we are dedicated to implementation and experimental verification of broadband circulator for spoof surface plasmon polaritons (SSPPs). For the ease of fabrication, a circulator operating in X band was firstly designed. The comb-like transmission lines (CL-TLs), a typical SSPP structure, are adopted as the three branches of the Y-junction. To enable broadband coupling of SSPP, a transition section is added on each end of the CL-TLs. Through such a design, the circulator can operate under the sub-wavelength SSPP mode in a broad band. The simulation results show that the insertion loss is less than 0.5dB while the isolation and return loss are higher than 20dB in 9.4-12.0GHz. A prototype was fabricated and measured. The experimental results are consistent with the simulation results and verify the broadband circulation performance in X band.

He ion irradiation effects on multiwalled carbon nanotubes structure

NASA Astrophysics Data System (ADS)

Elsehly, Emad M.; Chechenin, Nikolay G.; Makunin, Alexey V.; Shemukhin, Andrey A.; Motaweh, Hussien A.

2017-03-01

Samples of multi-walled carbon nanotubes (MWNTs) were irradiated with 80 keV He ions. Scanning electron microscopy (SEM) inspection showed that the average outer diameters of the tube decreased as a result of ion irradiation. The samples were also characterized using Raman spectrometry by analysis of the intensity of main bands in the spectra of virgin and irradiated MWNT samples. Modifications of the disorder mode (D-band) and the tangential mode (G-band) were studied as a function of irradiation fluences. Raman spectra showed that as the fluence increases, the MWNTs first show disorder due to the produced defects, and then amorphization under still higher fluence of ion irradiation. Thermal and athermal mechanisms of the radiation induced MWNTs modifications are discussed. Contribution to the Topical Issue "Many Particle Spectroscopy of Atoms, Molecules, Clusters and Surfaces", edited by A.N. Grum-Grzhimailo, E.V. Gryzlova, Yu V. Popov, and A.V. Solov'yov.

Effects of an electric field on the electronic and optical properties of zigzag boron nitride nanotubes

NASA Astrophysics Data System (ADS)

Chegel, Raad; Behzad, Somayeh

2011-02-01

We have investigated the electro-optical properties of zigzag BNNTs, under an external electric field, using the tight binding approximation. It is found that an electric field modifies the band structure and splits the band degeneracy. Also the large electric strength leads to coupling the neighbor subbands which these effects reflect in the DOS and JDOS spectrum. It has been shown that, unlike CNTs, the band gap of BNNTs can be reduced linearly by applying a transverse external electric field. Also we show that the larger diameter tubes are more sensitive than small ones. The semiconducting metallic transition can be achieved through increasing the applied fields. The number and position of peaks in the JDOS spectrum are dependent on electric field strength. It is found that at a high electric field, the two lowest subbands are oscillatory with multiple nodes at the Fermi level.

Weak Van der Waals Stacking, Wide-Range Band Gap, and Raman Study on Ultrathin Layers of Metal Phosphorus Trichalcogenides.

PubMed

Du, Ke-zhao; Wang, Xing-zhi; Liu, Yang; Hu, Peng; Utama, M Iqbal Bakti; Gan, Chee Kwan; Xiong, Qihua; Kloc, Christian

2016-02-23

2D semiconducting metal phosphorus trichalcogenides, particularly the bulk crystals of MPS3 (M = Fe, Mn, Ni, Cd and Zn) sulfides and MPSe3 (M = Fe and Mn) selenides, have been synthesized, crystallized and exfoliated into monolayers. The Raman spectra of monolayer FePS3 and 3-layer FePSe3 show the strong intralayer vibrations and structural stability of the atomically thin layers under ambient condition. The band gaps can be adjusted by element choices in the range of 1.3-3.5 eV. The wide-range band gaps suggest their optoelectronic applications in a broad wavelength range. The calculated cleavage energies of MPS3 are smaller than that of graphite. Therefore, the monolayers used for building of heterostructures by van der Waals stacking could be considered as the candidates for artificial 2D materials with unusual ferroelectric and magnetic properties.

Dual Channel S-Band Frequency Modulated Continuous Wave Through-Wall Radar Imaging

PubMed Central

Oh, Daegun; Kim, Sunwoo; Chong, Jong-Wha

2018-01-01

This article deals with the development of a dual channel S-Band frequency-modulated continuous wave (FMCW) system for a through-the-wall imaging (TWRI) system. Most existing TWRI systems using FMCW were developed for synthetic aperture radar (SAR) which has many drawbacks such as the need for several antenna elements and movement of the system. Our implemented TWRI system comprises a transmitting antenna and two receiving antennas, resulting in a significant reduction of the number of antenna elements. Moreover, a proposed algorithm for range-angle-Doppler 3D estimation based on a 3D shift invariant structure is utilized in our implemented dual channel S-band FMCW TWRI system. Indoor and outdoor experiments were conducted to image the scene beyond a wall for water targets and person targets, respectively. The experimental results demonstrate that high-quality imaging can be achieved under both experimental scenarios. PMID:29361777

Observation of the four wave mixing photonic band gap signal in electromagnetically induced grating.

PubMed

Ullah, Zakir; Wang, Zhiguo; Gao, Mengqin; Zhang, Dan; Zhang, Yiqi; Gao, Hong; Zhang, Yanpeng

2014-12-01

For the first time, we experimentally and theoretically research about the probe transmission signal (PTS), the reflected four wave mixing band gap signal(FWM BGS) and fluorescence signal (FLS) under the double dressing effect in an inverted Y-type four level system. FWM BGS results from photonic band gap structure. We demonstrate that the characteristics of PTS, FWM BGS and FLS can be controlled by power, phase and the frequency detuning of the dressing beams. It is observed in our experiment that FWM BGS switches from suppression to enhancement, corresponding to the switch from transmission enhancement to absorption enhancement in the PTS with changing the relative phase. We also observe the relation among the three signals, which satisfy the law of conservation of energy. Such scheme could have potential applications in optical diodes, amplifiers and quantum information processing.

Seismotectonic, structural, volcanologic, and geomorphic study of New Zealand; indigenous forest assessment in New Zealand; mapping, land use, and environmental studies in New Zealand, volume 2

NASA Technical Reports Server (NTRS)

Probine, M. C.; Suggate, R. P.; Mcgreevy, M. G.; Stirling, I. F. (Principal Investigator)

1977-01-01

The author has identified the following significant results. Ship detection via LANDSAT MSS data was demonstrated. In addition, information on ship size, orientation, and movement was obtained. Band 7 was used for the initial detection followed by confirmation on other MSS bands. Under low turbidity, as experienced in open seas, the detection of ships 100 m long was verified and detection of ships down to 30 m length theorized. High turbidity and sea state inhibit ship detection by decreasing S/N ratios. The radiance effect from snow of local slope angles and orientation was also studied. Higher radiance values and even overloading in three bands were recorded for the sun-facing slope. Local hot spots from solar reflection appear at several locations along transect D-C in Six Mile Creek Basin during September 1976.

Graphene-based non-Boolean logic circuits

NASA Astrophysics Data System (ADS)

Liu, Guanxiong; Ahsan, Sonia; Khitun, Alexander G.; Lake, Roger K.; Balandin, Alexander A.

2013-10-01

Graphene revealed a number of unique properties beneficial for electronics. However, graphene does not have an energy band-gap, which presents a serious hurdle for its applications in digital logic gates. The efforts to induce a band-gap in graphene via quantum confinement or surface functionalization have not resulted in a breakthrough. Here we show that the negative differential resistance experimentally observed in graphene field-effect transistors of "conventional" design allows for construction of viable non-Boolean computational architectures with the gapless graphene. The negative differential resistance—observed under certain biasing schemes—is an intrinsic property of graphene, resulting from its symmetric band structure. Our atomistic modeling shows that the negative differential resistance appears not only in the drift-diffusion regime but also in the ballistic regime at the nanometer-scale—although the physics changes. The obtained results present a conceptual change in graphene research and indicate an alternative route for graphene's applications in information processing.

Structural rearrangements in chloroplast thylakoid membranes revealed by differential scanning calorimetry and circular dichroism spectroscopy. Thermo-optic effect.

PubMed

Dobrikova, Anelia G; Várkonyi, Zsuzsanna; Krumova, Sashka B; Kovács, László; Kostov, Georgi K; Todinova, Svetla J; Busheva, Mira C; Taneva, Stefka G; Garab, Gyozo

2003-09-30

The thermo-optic mechanism in thylakoid membranes was earlier identified by measuring the thermal and light stabilities of pigment arrays with different levels of structural complexity [Cseh, Z., et al. (2000) Biochemistry 39, 15250-15257]. (According to the thermo-optic mechanism, fast local thermal transients, arising from the dissipation of excess, photosynthetically not used, excitation energy, induce elementary structural changes due to the "built-in" thermal instabilities of the given structural units.) The same mechanism was found to be responsible for the light-induced trimer-to-monomer transition in LHCII, the main chlorophyll a/b light-harvesting antenna of photosystem II (PSII) [Garab, G., et al. (2002) Biochemistry 41, 15121-15129]. In this paper, differential scanning calorimetry (DSC) and circular dichroism (CD) spectroscopy on thylakoid membranes of barley and pea are used to correlate the thermo-optically inducible structural changes with well-discernible calorimetric transitions. The thylakoid membranes exhibited six major DSC bands, with maxima between about 43 and 87 degrees C. The heat sorption curves were analyzed both by mathematical deconvolution of the overall endotherm and by a successive annealing procedure; these yielded similar thermodynamic parameters, transition temperature and calorimetric enthalpy. A systematic comparison of the DSC and CD data on samples with different levels of complexity revealed that the heat-induced disassembly of chirally organized macrodomains contributes profoundly to the first endothermic event, a weak and broad DSC band between 43 and 48 degrees C. Similarly to the main macrodomain-associated CD signals, this low enthalpy band could be diminished by prolonged photoinhibitory preillumination, the extent of which depended on the temperature of preillumination. By means of nondenaturing, "green" gel electrophoresis and CD fingerprinting, it is shown that the second main endotherm, around 60 degrees C, originates to a large extent from the monomerization of LHCII trimers. The main DSC band, around 70 degrees C, which exhibits the highest enthalpy change, and another band around 75-77 degrees C relate to the dismantling of LHCII and other pigment-protein complexes, which under physiologically relevant conditions cannot be induced by light. The currently available data suggest the following sequence of events of thermo-optically inducible changes: (i) unstacking of membranes, followed by (ii) lateral disassembly of the chiral macrodomains and (iii) monomerization of LHCII trimers. We propose that thermo-optical structural reorganizations provide a structural flexibility, which is proportional to the intensity of the excess excitation, while for their localized nature, the structural stability of the system can be retained.

Structural transitions in Pb(In 1/2Nb 1/2)O 3 under pressure

DOE PAGES

Ahart, Muhtar; Somayazulu, Maddury; Kojima, Seiji; ...

2015-12-01

Here, Raman scattering, x-ray diffraction, and first-principles calculations were employed to investigate the behavior of disordered Pb(In 1/2Nb 1/2)O 3 (PIN) under pressure up to 50 GPa. The experiments were performed at room temperature while ab-initio calculations were carried out at 0 K. Raman spectra for disordered PIN show broad bands but a peak near the 380 cm -1 increases its intensity with pressure. The linewidth of the band at 550 cm -1 also increases with pressure, while two of the Raman peaks merge above 6 GPa. Above 16 GPa, we observe additional splitting of the band at 50 cmmore » -1. The pressure evolution of the diffraction patterns for PIN shows obvious splitting for Bragg peaks above 16 GPa; the results indicate a possible lowering symmetry transition. We identified that the transition at 0.5 GPa is from pseudo-cubic to orthorhombic (Pbam), the transitions at 16 GPa are isostructure transitions due to changes in linear compressibility and octahedral titling, and the transition at 30 GPa is from orthorhombic to monoclinic. First-principles calculations results indicated that ground state is Pbam with antiferrodisdortion consistent with experiment.« less

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.

Temperature induced CuInSe2 nanocrystal formation in the Cu2Se-In3Se2 multilayer thin films

NASA Astrophysics Data System (ADS)

Mohan, A.; Rajesh, S.

2017-04-01

The paper deals with the impact of annealing on Cu2Se-In3Se2 multilayer structure and discusses the quantum confinements. Thermal evaporation technique was used to prepare multilayer films over the glass substrates. The films were annealed at different temperatures (150 °C-350 °C) under vacuum atmosphere. The XRD pattern reveals that the films exhibit (112) peaks with CuInSe2 Chalcopyrite structure and upon annealing crystallinity improved. The grain size comes around 13-19 nm. The optical band gap value was found to be 2.21 to 2.09 eV and band gap splitting was observed for higher annealing temperatures. The increase in the band gap is related to quantum confinement effect. SEM image shows nano crystals spread over the entire surface for higher annealing temperatures. Optical absorption and PL spectra shows the blue shift during annealing. The HR-TEM shows the particle size in the nano range and which confirms the CuInSe2 nanocrystal formation. AFM image shows the rough surface with homogenous grains for the as deposited films and smooth surface for annealed films.

New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure

NASA Astrophysics Data System (ADS)

Xiong, Kecai; Liu, Wei; Teat, Simon J.; An, Litao; Wang, Hao; Emge, Thomas J.; Li, Jing

2015-10-01

Two new hybrid lead halides (H2BDA)[PbI4] (1) (H2BDA=1,4-butanediammonium dication) and (HNPEIM)[PbI3] (2) (HNPEIM=N-​phenyl-ethanimidamidine cation) have been synthesized and structurally characterized. X-ray diffraction analyses reveal that compound 1 features a two-dimensional corner-sharing perovskite layer whereas compound 2 contains one-dimensional edge-sharing double chains. The N-​phenyl-ethanimidamidine cation within compound 2 was generated in-situ under solvothermal conditions. The optical absorption spectra collected at room temperature suggest that both compounds are semiconductors having direct band gaps, with estimated values of 2.64 and 2.73 eV for 1 and 2, respectively. Results from the density functional theory (DFT) calculations are consistent with the experimental data. Density of states (DOS) analysis reveals that in both compounds 1 and 2, the energy states in the valence band maximum region are iodine 5p atomic orbitals with a small contribution from lead 6s, while in the region of conduction band minimum, the major contributions are from the inorganic (Pb 6p atomic orbitals) and organic components (C and N 2p atomic orbitals) in compound 1 and 2, respectively.

The first-principle study of the electronic, optical and thermoelectric properties of XTiO3 (X = Ca, Sr and Ba) compounds

NASA Astrophysics Data System (ADS)

Mubarak, A. A.

2016-07-01

The FP-LAPW method is utilized to investigate the elastic, optoelectronic and thermoelectric properties of XTiO3 (X = Ca, Sr and Ba) within the GGA. The calculated lattice constants and bulk modulus are found in agreement with previous studies. The present oxide-perovskite compounds are characterized as elastically stable and anisotropic. CaTiO3 and SrTiO3 are categorized as ductile compounds, whereas the BaTiO3 compound is in the critical region between ductile and brittle. The DOS and the band structure calculations reveal indirect (M-Γ) energy bandgap for the present compounds. The hydrostatic pressure increases the energy bandgap and the width of the valence band. The character of the band structure does not change due to this pressure. The optical parameters are calculated in different radiation regions. Beneficial optics applications are predicted as revealed from the optical spectra. The transport properties are applied as a function of the variable temperatures or carrier concentration. It is found that the compounds under study are classified as a p-type semiconductor. The majority charge carriers responsible for conduction in these calculated compounds are holes rather than electrons.

Method of manufacturing flexible metallic photonic band gap structures, and structures resulting therefrom

DOEpatents

Gupta, Sandhya; Tuttle, Gary L.; Sigalas, Mihail; McCalmont, Jonathan S.; Ho, Kai-Ming

2001-08-14

A method of manufacturing a flexible metallic photonic band gap structure operable in the infrared region, comprises the steps of spinning on a first layer of dielectric on a GaAs substrate, imidizing this first layer of dielectric, forming a first metal pattern on this first layer of dielectric, spinning on and imidizing a second layer of dielectric, and then removing the GaAs substrate. This method results in a flexible metallic photonic band gap structure operable with various filter characteristics in the infrared region. This method may be used to construct multi-layer flexible metallic photonic band gap structures. Metal grid defects and dielectric separation layer thicknesses are adjusted to control filter parameters.

NiO: correlated band structure of a charge-transfer insulator.

PubMed

Kunes, J; Anisimov, V I; Skornyakov, S L; Lukoyanov, A V; Vollhardt, D

2007-10-12

The band structure of the prototypical charge-transfer insulator NiO is computed by using a combination of an ab initio band structure method and the dynamical mean-field theory with a quantum Monte-Carlo impurity solver. Employing a Hamiltonian which includes both Ni d and O p orbitals we find excellent agreement with the energy bands determined from angle-resolved photoemission spectroscopy. This brings an important progress in a long-standing problem of solid-state theory. Most notably we obtain the low-energy Zhang-Rice bands with strongly k-dependent orbital character discussed previously in the context of low-energy model theories.

Exploiting pattern transformation to tune phononic band gaps in a two-dimensional granular crystal.

PubMed

Göncü, F; Luding, S; Bertoldi, K

2012-06-01

The band structure of a two-dimensional granular crystal composed of silicone rubber and polytetrafluoroethylene (PTFE) cylinders is investigated numerically. This system was previously shown to undergo a pattern transformation with uniaxial compression by Göncü et al. [Soft Matter 7, 2321 (2011)]. The dispersion relations of the crystal are computed at different levels of deformation to demonstrate the tunability of the band structure, which is strongly affected by the pattern transformation that induces new band gaps. Replacement of PTFE particles with rubber ones reveals that the change of the band structure is essentially governed by pattern transformation rather than particles' mechanical properties.

Photonic band structures in one-dimensional photonic crystals containing Dirac materials

NASA Astrophysics Data System (ADS)

Wang, Lin; Wang, Li-Gang

2015-09-01

We have investigated the band structures of one-dimensional photonic crystals (1DPCs) composed of Dirac materials and ordinary dielectric media. It is found that there exist an omnidirectional passing band and a kind of special band, which result from the interaction of the evanescent and propagating waves. Due to the interface effect and strong dispersion, the electromagnetic fields inside the special bands are strongly enhanced. It is also shown that the properties of these bands are invariant upon the lattice constant but sensitive to the resonant conditions.

Manipulation of Dirac cones in intercalated epitaxial graphene

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

Kim, Minsung; Tringides, Michael C.; Hershberger, Matthew T.

Graphene is an intriguing material in view of its unique Dirac quasi-particles, and the manipulation of its electronic structure is important in material design and applications. Here, we theoretically investigate the electronic band structure of epitaxial graphene on SiC with intercalation of rare earth metal ions (e.g., Yb and Dy) using first-principles calculations. We can use the intercalation to control the coupling of the constituent components (buffer layer, graphene, and substrate), resulting in strong modification of the graphene band structure. We also demonstrate that the metal-intercalated epitaxial graphene has tunable band structures by controlling the energies of Dirac cones asmore » well as the linear and quadratic band dispersion depending on the intercalation layer and density. Thus, the metal intercalation is a viable method to manipulate the electronic band structure of the epitaxial graphene, which can enhance the functional utility and controllability of the material.« less

Manipulation of Dirac cones in intercalated epitaxial graphene

DOE PAGES

Kim, Minsung; Tringides, Michael C.; Hershberger, Matthew T.; ...

2017-07-12

Graphene is an intriguing material in view of its unique Dirac quasi-particles, and the manipulation of its electronic structure is important in material design and applications. Here, we theoretically investigate the electronic band structure of epitaxial graphene on SiC with intercalation of rare earth metal ions (e.g., Yb and Dy) using first-principles calculations. We can use the intercalation to control the coupling of the constituent components (buffer layer, graphene, and substrate), resulting in strong modification of the graphene band structure. We also demonstrate that the metal-intercalated epitaxial graphene has tunable band structures by controlling the energies of Dirac cones asmore » well as the linear and quadratic band dispersion depending on the intercalation layer and density. Thus, the metal intercalation is a viable method to manipulate the electronic band structure of the epitaxial graphene, which can enhance the functional utility and controllability of the material.« less

Band structures of TiO2 doped with N, C and B*

PubMed Central

Xu, Tian-Hua; Song, Chen-Lu; Liu, Yong; Han, Gao-Rong

2006-01-01

This study on the band structures and charge densities of nitrogen (N)-, carbon (C)- and boron (B)-doped titanium dioxide (TiO2) by first-principles simulation with the CASTEP code (Segall et al., 2002) showed that the three 2p bands of impurity atom are located above the valence-band maximum and below the Ti 3d bands, and that along with the decreasing of impurity atomic number, the fluctuations become more intensive. We cannot observe obvious band-gap narrowing in our result. Therefore, the cause of absorption in visible light might be the isolated impurity atom 2p states in band-gap rather than the band-gap narrowing. PMID:16532532

Small band gap superlattices as intrinsic long wavelength infrared detector materials

NASA Technical Reports Server (NTRS)

Smith, Darryl L.; Mailhiot, C.

1990-01-01

Intrinsic long wavelength (lambda greater than or equal to 10 microns) infrared (IR) detectors are currently made from the alloy (Hg, Cd)Te. There is one parameter, the alloy composition, which can be varied to control the properties of this material. The parameter is chosen to set the band gap (cut-off wavelength). The (Hg, Cd)Te alloy has the zincblend crystal structure. Consequently, the electron and light-hole effective masses are essentially inversely proportional to the band gap. As a result, the electron and light-hole effective masses are very small (M sub(exp asterisk)/M sub o approx. M sub Ih/M sub o approx. less than 0.01) whereas the heavy-hole effective mass is ordinary size (M sub hh(exp asterisk)/M sub o approx. 0.4) for the alloy compositions required for intrinsic long wavelength IR detection. This combination of effective masses leads to rather easy tunneling and relatively large Auger transition rates. These are undesirable characteristics, which must be designed around, of an IR detector material. They follow directly from the fact that (Hg, Cd)Te has the zincblend crystal structure and a small band gap. In small band gap superlattices, such as HgTe/CdTe, In(As, Sb)/InSb and InAs/(Ga,In)Sb, the band gap is determined by the superlattice layer thicknesses as well as by the alloy composition (for superlattices containing an alloy). The effective masses are not directly related to the band gap and can be separately varied. In addition, both strain and quantum confinement can be used to split the light-hole band away from the valence band maximum. These band structure engineering options can be used to reduce tunneling probabilities and Auger transition rates compared with a small band gap zincblend structure material. Researchers discuss the different band structure engineering options for the various classes of small band gap superlattices.

Effects of magnetic dopants in (Li0.8M0.2OH )FeSe (M =Fe , Mn, Co): Density functional theory study using a band unfolding technique

NASA Astrophysics Data System (ADS)

Chen, M. X.; Chen, Wei; Zhang, Zhenyu; Weinert, M.

2017-12-01

The effects of Fe dopants on the electronic bands structure of (Li0.8Fe0.2OH )FeSe are investigated by a band unfolding (k -projection) technique and first-principles supercell calculations. Doping 20% Fe into the LiOH layers causes electron donation to the FeSe layers, significantly changing the profile of bands around the Fermi level. Because of the weak bonding between the LiOH and FeSe layers the magnetic configuration of the dopants has only minor effects on the band structure. The electronic bands for the surface FeSe layer of (Li0.8Fe0.2OH )FeSe show noticeable differences compared to those of the inner layers, both in the location of the Fermi level and in details of the bands near the high symmetry points, resulting from different effective doping levels and the broken symmetry at the surface. The band structure for the surface FeSe layer with checkerboard antiferromagnetic order is reasonably consistent with angle-resolved photoemission results. The 3 d transition metals Mn and Co have similar doping effects on the band structure of (LiOH)FeSe.

DFT with larger supercells explains the band gap formation in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO

NASA Astrophysics Data System (ADS)

Zunger, Alex; Trimarchi, Giancarlo

The existence of large band gaps both in the antiferromagnetic (AFM) and the paramagnetic (PM) phases of the classic Mott insulators MnO, FeO, CoO, and NiO has traditionally been discussed in terms of theoretical methods requiring both (i) simple (often primitive) unit cells and (ii) correlated-electron methodologies. We show that if condition (i) is avoided (by using supercells, such as PM special quasi-random structures, in which chemically identical atoms can have different local environments), then even without condition (ii) one can describe the gaps and moments within a single-determinant DFT band structure approach. In this approach gapping is caused by basic structure, magnetism, and bonding effects underlying DFT, not via dynamic correlation (absent from DFT). As long as correlation is simplistically considered as ``anything that DFT does not get right'', gap formation in the AFM and PM phases is not due to correlation. This result defines the minimal theoretical methods needed to explain gapping and points to the possibility that some transition-metal oxides generally considered to have localized electrons detrimental to transport, could, in fact, rejoin the family of electronic semiconductors, to the benefit of a carrier transport technologies. A. Z. supported by DOE-OS-BES-MSE, Grant DE-FG02-13ER46959.

Diverse carrier mobility of monolayer BNC_x: A combined density functional theory and Boltzmann transport theory study.

PubMed

Wu, Tao; Deng, Kaiming; Deng, Wei-Qiao; Lu, Ruifeng

2017-09-19

BNCX monolayer as a kind of two-dimensional material has numerous chemical atomic ratios and arrangements with different electronic structures. Via calculations on the basis of density functional theory and Boltzmann transport theory under deformation potential approximation, the band structures and carrier mobilities of BNCX (x=1,2,3,4) nanosheets are systematically investigated. The calculated results show that BNC2-1 is a material with very small band gap (0.02 eV) among all the structures while other BNCX monolayers are semiconductors with band gap ranging from 0.51 to 1.32 eV. The carrier mobility of BNCX varies considerably from tens to millions of cm2 V-1 s-1. For BNC2-1, the hole mobility and electron mobility along both x and y directions can reach 105 orders of magnitude, which is similar to the carrier mobility of graphene. Besides, all studied BNCX monolayers obviously have anisotropic hole mobility and electron mobility. In particular, for semiconductor BNC4, its hole mobility along y direction and electron mobility along x direction unexpectedly reach 106 orders of magnitude, even higher than that of graphene. Our findings suggest that BNCX layered materials with proper ratio and arrangement of carbon atoms will possess desirable charge transport properties, exhibiting potential applications in nanoelectronic devices. © 2017 IOP Publishing Ltd.

Luminescence of BaBrI and SrBrI single crystals doped with Eu2+

NASA Astrophysics Data System (ADS)

Shalaev, A. A.; Shendrik, R.; Myasnikova, A. S.; Bogdanov, A.; Rusakov, A.; Vasilkovskyi, A.

2018-05-01

The crystal growth procedure and luminescence properties of pure and Eu2+-doped BaBrI and SrBrI crystals are reported. Emission and excitation spectra were recorded under ultraviolet and vacuum ultraviolet excitations. The energy of the first Eu2+ 4f-5d transition and SrBrI band gap are obtained. The electronic structure calculations were performed within GW approximation as implemented in the Vienna Ab Initio Simulation Package. The energy between lowest Eu2+ 5d state and the bottom of conduction band are found based on luminescence quenching parameters. The vacuum referred binding energy diagram of lanthanide levels was constructed using the chemical shift model.

Structural and photoluminescence behavior of thermally stable Eu3+activated CaWO4 nanophosphors via Li+ incorporation

NASA Astrophysics Data System (ADS)

Ramakrishna, P. V.; Lakshmana Rao, T.; Singh, Arvind; Benarji, B.; Dash, S.

2017-12-01

We have studied the structural and photo physical analogue of Eu3+ activated CaWO4 nanophosphors via Lithium (Li+ = 2, 5 7 and 10 at.%) ion incorporation. As-prepared (APS) samples were annealed at 900 °C to eliminate unwanted organic moieties present in the sample and to improve crystallinity. The samples are characterized employing X-ray diffraction (XRD), Fourier transform IR spectroscopy (FTIR), UV-VIS spectroscopy, photoluminescence studies and lifetime decay studies. FTIR features an absorption band at ∼832 cm-1, which correspond to its antisymmetric vibrations into Osbnd Wsbnd O band in the WO42- tetrahedron. CaWO4 having the scheelite type structure with C4h point group and I41/a space group. The surface morphology of the samples are studied with Scanning Electron Microscopy (SEM). Lithium Co-doped CaWO4:Eu3+ nanoparticles show red luminescence because of strong host contribution and different energy transfer rates from host to Eu3+ ions under 266 nm excitations. Lithium ion enhances the crystallinity and radiative transition rate thus results in higher emissive property. Calculated CIE co-ordinates of these Li+ doped 900 °C annealed samples under 266 nm excitation is x = 0.65 & y = 0.34, which are closer to the standard of NTSC (x = 0.67 & y = 0.33). This material may be potential candidates for white light emitting diodes.