Electron currents associated with an auroral band
NASA Technical Reports Server (NTRS)
Spiger, R. J.; Anderson, H. R.
1975-01-01
Measurements of electron pitch angle distributions and energy spectra over a broad auroral band were used to calculate net electric current carried by auroral electrons in the vicinity of the band. The particle energy spectrometers were carried by a Nike-Tomahawk rocket launched from Poker Flat, Alaska, at 0722 UT on February 25, 1972. Data are presented which indicate the existence of upward field-aligned currents of electrons in the energy range 0.5-20 keV. The spatial relationship of these currents to visual structure of the auroral arc and the characteristics of the electrons carrying the currents are discussed.
NASA Astrophysics Data System (ADS)
Thiel, Charles Warren
There are a vast number of applications for rare-earth-activated materials and much of today's cutting-edge optical technology and emerging innovations are enabled by their unique properties. In many of these applications, interactions between the rare-earth ion and the host material's electronic states can enhance or inhibit performance and provide mechanisms for manipulating the optical properties. Continued advances in these technologies require knowledge of the relative energies of rare-earth and crystal band states so that properties of available materials may be fully understood and new materials may be logically developed. Conventional and resonant electron photoemission techniques were used to measure 4f electron and valence band binding energies in important optical materials, including YAG, YAlO3, and LiYF4. The photoemission spectra were theoretically modeled and analyzed to accurately determine relative energies. By combining these energies with ultraviolet spectroscopy, binding energies of excited 4fN-15d and 4fN+1 states were determined. While the 4fN ground-state energies vary considerably between different trivalent ions and lie near or below the top of the valence band in optical materials, the lowest 4f N-15d states have similar energies and are near the bottom of the conduction band. As an example for YAG, the Tb3+ 4f N ground state is in the band gap at 0.7 eV above the valence band while the Lu3+ ground state is 4.7 eV below the valence band maximum; however, the lowest 4fN-15d states are 2.2 eV below the conduction band for both ions. We found that a simple model accurately describes the binding energies of the 4fN, 4fN-1 5d, and 4fN+1 states. The model's success across the entire rare-earth series indicates that measurements on two different ions in a host are sufficient to predict the energies of all rare-earth ions in that host. This information provides new insight into electron transfer transitions, luminescence quenching, and valence
Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes
Bhattacharjee, Anirban; Chavarot-Kerlidou, Murielle; Dempsey, Jillian L.; ...
2014-08-11
Here, we report that the reduced Co(I) states of cobaloximes are powerful nucleophiles that play an important role in the hydrogen-evolving catalytic activity of these species. In this work we have analyzed the low energy electronic absorption bands of two cobaloxime systems experimentally and using a variety of density functional theory and molecular orbital ab initio quantum chemical approaches. Overall we find a reasonable qualitative understanding of the electronic excitation spectra of these compounds but show that obtaining quantitative results remains a challenging task.
Plasmon enhanced heterogeneous electron transfer with continuous band energy model
NASA Astrophysics Data System (ADS)
Zhao, Dandan; Niu, Lu; Wang, Luxia
2017-08-01
Photoinduced charge injection from a perylene dye molecule into the conduction band of a TiO2 system decorated by a metal nanoparticles (MNP) is studied theoretically. Utilizing the density matrix theory the charge transfer dynamics is analyzed. The continuous behavior of the TiO2 conduction band is accounted for by a Legendre polynomials expansion. The simulations consider optical excitation of the dye molecule coupled to the MNP and the subsequent electron injection into the TiO2 semiconductor. Due to the energy transfer coupling between the molecule and the MNP optical excitation and subsequent charge injection into semiconductor is strongly enhanced. The respective enhancement factor can reach values larger than 103. Effects of pulse duration, coupling strength and energetic resonances are also analyzed. The whole approach offers an efficient way to increase charge injection in dye-sensitized solar cells.
Quasiparticle Energies and Band Gaps in Graphene Nanoribbons
NASA Astrophysics Data System (ADS)
Yang, Li; Park, Cheol-Hwan; Son, Young-Woo; Cohen, Marvin L.; Louie, Steven G.
2007-11-01
We present calculations of the quasiparticle energies and band gaps of graphene nanoribbons (GNRs) carried out using a first-principles many-electron Green’s function approach within the GW approximation. Because of the quasi-one-dimensional nature of a GNR, electron-electron interaction effects due to the enhanced screened Coulomb interaction and confinement geometry greatly influence the quasiparticle band gap. Compared with previous tight-binding and density functional theory studies, our calculated quasiparticle band gaps show significant self-energy corrections for both armchair and zigzag GNRs, in the range of 0.5 3.0 eV for ribbons of width 2.4 0.4 nm. The quasiparticle band gaps found here suggest that use of GNRs for electronic device components in ambient conditions may be viable.
Laser-Induced Modification Of Energy Bands Of Transparent Solids
NASA Astrophysics Data System (ADS)
Gruzdev, Vitaly
2010-10-01
Laser-induced variations of electron energy bands of transparent solids significantly affect the initial stages of laser-induced ablation (LIA) influencing rates of ionization and light absorption by conduction-band electrons. We analyze fast variations with characteristic duration in femto-second time domain that include: 1) switching electron functions from bonding to anti-bonding configuration due to laser-induced ionization; 2) laser-driven oscillations of electrons in quasi-momentum space; and 3) direct distortion of the inter-atomic potential by electric field of laser radiation. Among those effects, the latter two have zero delay and reversibly modify band structure taking place from the beginning of laser action. They are of special interest due to their strong influence on the initial stage and threshold of laser ablation. The oscillations modify the electron-energy bands by adding pondermotive potential. The direct action of radiation's electric field leads to high-frequency Franz-Keldysh effect (FKE) spreading the allowed electron states into the forbidden-energy bands. FKE provides decrease of the effective band gap while the electron oscillations lead either to monotonous increase or oscillatory variations of the gap. We analyze the competition between those two opposite trends and their role in initiating LIA.
Ultrafast laser-induced modifications of energy bands of non-metal crystals
NASA Astrophysics Data System (ADS)
Gruzdev, Vitaly
2009-10-01
Ultrafast laser-induced variations of electron energy bands of transparent solids significantly influence ionization and conduction-band electron absorption driving the initial stage of laser-induced damage (LID). The mechanisms of the variations are attributed to changing electron functions from bonding to anti-bonding configuration via laser-induced ionization; laser-driven electron oscillations in quasi-momentum space; and direct distortion of the inter-atomic potential by electric field of laser radiation. The ionization results in the band-structure modification via accumulation of broken chemical bonds between atoms and provides significant contribution to the overall modification only when enough excited electrons are accumulated in the conduction band. The oscillations are associated with modification of electron energy by pondermotive potential of the oscillations. The direct action of radiation's electric field leads to specific high-frequency Franz-Keldysh effect (FKE) spreading the allowed electron states into the bands of forbidden energy. Those processes determine the effective band gap that is a laser-driven energy gap between the modified electron energy bands. Among those mechanisms, the latter two provide reversible band-structure modification that takes place from the beginning of the ionization and are, therefore, of special interest due to their strong influence on the initial stage of the ionization. The pondermotive potential results either in monotonous increase or oscillatory variations of the effective band gap that has been taken into account in some ionization models. The classical FKE provides decrease of the band gap. We analyzing the competition between those two opposite trends of the effective-band-gap variations and discuss applications of those effects for considerations of the laser-induced damage and its threshold in transparent solids.
NASA Astrophysics Data System (ADS)
Granerød, Cecilie S.; Galeckas, Augustinas; Johansen, Klaus Magnus; Vines, Lasse; Prytz, Øystein
2018-04-01
The optical band gap of ZnO has been measured as a function of temperature using Electron Energy-Loss Spectroscopy (EELS) in a (Scanning) Transmission Electron Microscope ((S)TEM) from approximately 100 K up towards 1000 K. The band gap narrowing shows a close to linear dependency for temperatures above 250 K and is accurately described by Varshni, Bose-Einstein, Pässler and Manoogian-Woolley models. Additionally, the measured band gap is compared with both optical absorption measurements and photoluminescence data. STEM-EELS is here shown to be a viable technique to measure optical band gaps at elevated temperatures, with an available temperature range up to 1500 K and the benefit of superior spatial resolution.
Energy dependence of effective electron mass and laser-induced ionization of wide band-gap solids
NASA Astrophysics Data System (ADS)
Gruzdev, V. E.
2008-10-01
Most of the traditional theoretical models of laser-induced ionization were developed under the assumption of constant effective electron mass or weak dependence of the effective mass on electron energy. Those assumptions exclude from consideration all the effects resulting from significant increase of the effective mass with increasing of electron energy in real the conduction band. Promotion of electrons to the states with high effective mass can be done either via laserinduced electron oscillations or via electron-particle collisions. Increase of the effective mass during laser-material interactions can result in specific regimes of ionization. Performing a simple qualitative analysis by comparison of the constant-mass approximation vs realistic dependences of the effective mass on electron energy, we demonstrate that the traditional ionization models provide reliable estimation of the ionization rate in a very limited domain of laser intensity and wavelength. By taking into account increase of the effective mass with electron energy, we demonstrate that special regimes of high-intensity photo-ionization are possible depending on laser and material parameters. Qualitative analysis of the energy dependence of the effective mass also leads to conclusion that the avalanche ionization can be stopped by the effect of electron trapping in the states with large values of the effective mass.
Role of Electronic Structure In Ion Band State Theory of Low Energy Nuclear Reactions
NASA Astrophysics Data System (ADS)
Chubb, Scott
2004-03-01
The Nuts and Bolts of our Ion Band State (IBS) theory of low energy nuclear reactions (LENR's) in palladium-deuteride (PdD) and palladium-hydride (PdH) are the electrons that hold together or tear apart the bonds (or lack of bonds) between deuterons (d's) or protons (p's) and the host material. In PdDx and PdH_x, this bonding is strongly correlated with loading: in ambient loading conditions (x< 0. 6), the bonding in hibits IBS occupation. As x arrow 1, slight increases and decreases in loading can lead to vibrations (which have conventionally been thought to occur from phonons) that can induce potential losses or increases of p/d. Naive assumptions about phonons fail to include these losses and increases. These effects can occur because neither H or D has core electrons and because in either PdD or PdH, the electrons near the Fermi Energy have negligible overlap with the nucleus of either D or H. I use these ideas to develop a formal justification, based on a generalization of conventional band theory (Scott Chubb, "Semi-Classical Conduction of Charged and Neutral Particles in Finite Lattices," 2004 March Meeting."), for the idea that occupation of IBS's can occur and that this can lead to nuclear reactions.
Electronic Band Structure Tuning of Highly-Mismatched-Alloys for Energy Conversion Applications
NASA Astrophysics Data System (ADS)
Ting, Min
Highly-mismatched alloys: ZnO1-xTe x and GaN1-xSb x are discussed within the context of finding the suitable material for a cost-effective Si-based tandem solar cell (SBTSC). SBTSC is an attractive concept for breaking through the energy conversion efficiency theoretical limit of a single junction solar cell. Combining with a material of 1.8 eV band gap, SBTSC can theoretically achieve energy conversion efficiency > 45%. ZnO and GaN are wide band gap semiconductors. Alloying Te in ZnO and alloying Sb in GaN result in large band gap reduction to < 2 eV from 3.3 eV and 3.4 eV respectively. The band gap reduction is majorly achieved by the upward shift of valence band (VB). Incorporating Te in ZnO modifies the VB of ZnO through the valence-band anticrossing (VBAC) interaction between localized Te states and ZnO VB delocalized states, which forms a Te-derived VB at 1 eV above the host VB. Similar band structure modification is resulted from alloying Sb in GaN. Zn1-xTex and GaN 1-xSbx thin films are synthesized across the whole composition range by pulsed laser deposition (PLD) and low temperature molecular beam epitaxy (LT-MBE) respectively. The electronic band edges of these alloys are measured by synchrotron X-ray absorption, emission, and the X-ray photoelectron spectroscopies. Modeling the optical absorption coefficient with the band anticrossing (BAC) model revealed that the Te and Sb defect levels to be at 0.99 eV and 1.2 eV above the VB of ZnO and GaN respectively. Electrically, Zn1-xTex is readily n-type conductive and GaN1-xSbx is strongly p-type conductive. A heterojunction device of p-type GaN 0.93Sb0.07 with n-type ZnO0.77Te0.93 upper cell (band gap at 1.8 eV) on Si bottom cell is proposed as a promising SBTSC device.
Band-to-Band Tunneling-Dominated Thermo-Enhanced Field Electron Emission from p-Si/ZnO Nanoemitters.
Huang, Zhizhen; Huang, Yifeng; Xu, Ningsheng; Chen, Jun; She, Juncong; Deng, Shaozhi
2018-06-13
Thermo-enhancement is an effective way to achieve high performance field electron emitters, and enables the individually tuning on the emission current by temperature and the electron energy by voltage. The field emission current from metal or n-doped semiconductor emitter at a relatively lower temperature (i.e., < 1000 K) is less temperature sensitive due to the weak dependence of free electron density on temperature, while that from p-doped semiconductor emitter is restricted by its limited free electron density. Here, we developed full array of uniform individual p-Si/ZnO nanoemitters and demonstrated the strong thermo-enhanced field emission. The mechanism of forming uniform nanoemitters with well Si/ZnO mechanical joint in the nanotemplates was elucidated. No current saturation was observed in the thermo-enhanced field emission measurements. The emission current density showed about ten-time enhancement (from 1.31 to 12.11 mA/cm 2 at 60.6 MV/m) by increasing the temperature from 323 to 623 K. The distinctive performance did not agree with the interband excitation mechanism but well-fit to the band-to-band tunneling model. The strong thermo-enhancement was proposed to be benefit from the increase of band-to-band tunneling probability at the surface portion of the p-Si/ZnO nanojunction. This work provides promising cathode for portable X-ray tubes/panel, ionization vacuum gauges and low energy electron beam lithography, in where electron-dose control at a fixed energy is needed.
Positron and electron energy bands in several ionic crystals using restricted Hartree-Fock method
NASA Astrophysics Data System (ADS)
Kunz, A. B.; Waber, J. T.
1981-08-01
Using a restricted Hartree-Fock formalism and suitably localized and symmetrized wave functions, both the positron and electron energy bands were calculated for NaF, MgO and NiO. The lowest positron state at Γ 1 lies above the vacuum level and negative work functions are predicted. Positron annihilation rates were calculated and found to be in good agreement with measured lifetimes.
NASA Astrophysics Data System (ADS)
Li, Fengmiao; Sawatzky, George A.
2018-06-01
The recent observation of replica bands in single-layer FeSe /SrTiO3 by angle-resolved photoemission spectroscopy (ARPES) has triggered intense discussions concerning the potential influence of the FeSe electrons coupling with substrate phonons on the superconducting transition temperature. Here we provide strong evidence that the replica bands observed in the single-layer FeSe /SrTiO3 system and several other cases are largely due to the energy loss processes of the escaping photoelectron, resulted from the well-known strong coupling of external propagating electrons to Fuchs-Kliewer surface phonons in ionic materials in general. The photoelectron energy loss in ARPES on single-layer FeSe /SrTiO3 is calculated using the demonstrated successful semiclassical dielectric theory in describing low energy electron energy loss spectroscopy of ionic insulators. Our result shows that the observed replica bands are mostly a result of extrinsic photoelectron energy loss and not a result of the electron phonon interaction of the Fe d electrons with the substrate phonons. The strong enhancement of the superconducting transition temperature in these monolayers remains an open question.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Nishio, Yui; Yamaguchi, Satoshi; Yamazaki, Youichi
2013-12-04
We determined rigorously the energy states of a two-dimensional electron gas (2DEG) in high electron mobility transistors (HEMTs) with a pseudomorphically strained InAs channel (InAs PHEMTs) taking into account the non-parabolicity of the conduction band for InAs. The sheet carrier concentration of 2DEG for the non-parabolic energy band was about 50% larger than that for the parabolic energy band and most of the electrons are confined strongly in the InAs layer. In addition, the threshold voltage for InAs PHEMTs was about 0.21 V lower than that for conventional InGaAs HEMTs.
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.
Design study of an S-band RF cavity of a dual-energy electron LINAC for the CIS
NASA Astrophysics Data System (ADS)
Lee, Byeong-No; Park, Hyungdal; Song, Ki-baek; Li, Yonggui; Lee, Byung Cheol; Cha, Sung-su; Lee, Jong-Chul; Shin, Seung-Wook; Chai, Jong-seo
2014-01-01
The design of a resonance frequency (RF) cavity for the dual-energy S-band electron linear accelerator (LINAC) has been carried out for the cargo inspection system (CIS). This Standing-wave-type RF cavity is operated at a frequency under the 2856-MHz resonance frequency and generates electron beams of 9 MeV (high mode) and 6 MeV (low mode). The electrons are accelerated from the initial energy of the electron gun to the target energy (9 or 6 MeV) inside the RF cavity by using the RF power transmitted from a 5.5-MW-class klystron. Then, electron beams with a 1-kW average power (both high mode and low mode) bombard an X-ray target a 2-mm spot size. The proposed accelerating gradient was 13 MV/m, and the designed Q value was about 7100. On going research on 15-MeV non-destructive inspections for military or other applications is presented.
Band gap and electronic structure of MgSiN2
NASA Astrophysics Data System (ADS)
Quirk, J. B.; Râsander, M.; McGilvery, C. M.; Palgrave, R.; Moram, M. A.
2014-09-01
Density functional theory calculations and electron energy loss spectroscopy indicate that the electronic structure of ordered orthorhombic MgSiN2 is similar to that of wurtzite AlN. A band gap of 5.7 eV was calculated for both MgSiN2 (indirect) and AlN (direct) using the Heyd-Scuseria-Ernzerhof approximation. Correction with respect to the experimental room-temperature band gap of AlN indicates that the true band gap of MgSiN2 is 6.2 eV. MgSiN2 has an additional direct gap of 6.3 eV at the Γ point.
Chirayath, V A; Callewaert, V; Fairchild, A J; Chrysler, M D; Gladen, R W; Mcdonald, A D; Imam, S K; Shastry, K; Koymen, A R; Saniz, R; Barbiellini, B; Rajeshwar, K; Partoens, B; Weiss, A H
2017-07-13
Auger processes involving the filling of holes in the valence band are thought to make important contributions to the low-energy photoelectron and secondary electron spectrum from many solids. However, measurements of the energy spectrum and the efficiency with which electrons are emitted in this process remain elusive due to a large unrelated background resulting from primary beam-induced secondary electrons. Here, we report the direct measurement of the energy spectra of electrons emitted from single layer graphene as a result of the decay of deep holes in the valence band. These measurements were made possible by eliminating competing backgrounds by employing low-energy positrons (<1.25 eV) to create valence-band holes by annihilation. Our experimental results, supported by theoretical calculations, indicate that between 80 and 100% of the deep valence-band holes in graphene are filled via an Auger transition.
Chirayath, V. A.; Callewaert, V.; Fairchild, A. J.; Chrysler, M. D.; Gladen, R. W.; Mcdonald, A. D.; Imam, S. K.; Shastry, K.; Koymen, A. R.; Saniz, R.; Barbiellini, B.; Rajeshwar, K.; Partoens, B.; Weiss, A. H.
2017-01-01
Auger processes involving the filling of holes in the valence band are thought to make important contributions to the low-energy photoelectron and secondary electron spectrum from many solids. However, measurements of the energy spectrum and the efficiency with which electrons are emitted in this process remain elusive due to a large unrelated background resulting from primary beam-induced secondary electrons. Here, we report the direct measurement of the energy spectra of electrons emitted from single layer graphene as a result of the decay of deep holes in the valence band. These measurements were made possible by eliminating competing backgrounds by employing low-energy positrons (<1.25 eV) to create valence-band holes by annihilation. Our experimental results, supported by theoretical calculations, indicate that between 80 and 100% of the deep valence-band holes in graphene are filled via an Auger transition. PMID:28703225
Enhanced tunable narrow-band THz emission from laser-modulated electron beams
DOE Office of Scientific and Technical Information (OSTI.GOV)
Xiang, D.; Stupakov, G.; /SLAC
2009-06-19
We propose and analyze a scheme to generate enhanced narrow-band terahertz (THz) radiation through down-conversion of the frequency of optical lasers using laser-modulated electron beams. In the scheme the electron beam is first energy modulated by two lasers with wave numbers k{sub 1} and k2, respectively. After passing through a dispersion section, the energy modulation is converted to density modulation. Due to the nonlinear conversion process, the beam will have density modulation at wave number k = nk{sub 1} + mk{sub 2}, where n and m are positive or negative integers. By properly choosing the parameters for the lasers andmore » dispersion section, one can generate density modulation at THz frequency in the beam using optical lasers. This density-modulated beam can be used to generate powerful narrow-band THz radiation. Since the THz radiation is in tight synchronization with the lasers, it should provide a high temporal resolution for the optical-pump THz-probe experiments. The central frequency of the THz radiation can be easily tuned by varying the wavelength of the two lasers and the energy chirp of the electron beam. The proposed scheme is in principle able to generate intense narrow-band THz radiation covering the whole THz range and offers a promising way towards the tunable intense narrow-band THz sources.« less
Reconstruction of Band Structure Induced by Electronic Nematicity in an FeSe Superconductor
NASA Astrophysics Data System (ADS)
Nakayama, K.; Miyata, Y.; Phan, G. N.; Sato, T.; Tanabe, Y.; Urata, T.; Tanigaki, K.; Takahashi, T.
2014-12-01
We have performed high-resolution angle-resolved photoemission spectroscopy on an FeSe superconductor (Tc˜8 K ), which exhibits a tetragonal-to-orthorhombic structural transition at Ts˜90 K . At low temperature, we found splitting of the energy bands as large as 50 meV at the M point in the Brillouin zone, likely caused by the formation of electronically driven nematic states. This band splitting persists up to T ˜110 K , slightly above Ts, suggesting that the structural transition is triggered by the electronic nematicity. We have also revealed that at low temperature the band splitting gives rise to a van Hove singularity within 5 meV of the Fermi energy. The present result strongly suggests that this unusual electronic state is responsible for the unconventional superconductivity in FeSe.
Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State.
Lim, A; Foulkes, W M C; Horsfield, A P; Mason, D R; Schleife, A; Draeger, E W; Correa, A A
2016-01-29
We use time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to the electrons per unit path length by an ion of kinetic energy from 1 eV to 100 keV moving through the host. Electronic stopping is found to be significant below the threshold velocity normally identified with transitions across the band gap. A structured crossover at low velocity exists in place of a hard threshold. An analysis of the time dependence of the transition rates using coupled linear rate equations enables one of the excitation mechanisms to be clearly identified: a defect state induced in the gap by the moving ion acts like an elevator and carries electrons across the band gap.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Caro, Miguel A., E-mail: mcaroba@gmail.com; Department of Applied Physics, COMP Centre of Excellence in Computational Nanoscience, Aalto University, Espoo; Määttä, Jukka
2015-01-21
In this paper, we obtain the energy band positions of amorphous carbon (a–C) surfaces in vacuum and in aqueous environment. The calculations are performed using a combination of (i) classical molecular dynamics (MD), (ii) Kohn-Sham density functional theory with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, and (iii) the screened-exchange hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). PBE allows an accurate generation of a-C and the evaluation of the local electrostatic potential in the a-C/water system, HSE yields an improved description of energetic positions which is critical in this case, and classical MD enables a computationally affordable description of water. Ourmore » explicit calculation shows that, both in vacuo and in aqueous environment, the a-C electronic states available in the region comprised between the H{sub 2}/H{sub 2}O and O{sub 2}/H{sub 2}O levels of water correspond to both occupied and unoccupied states within the a-C pseudogap region. These are localized states associated to sp{sup 2} sites in a-C. The band realignment induces a shift of approximately 300 meV of the a-C energy band positions with respect to the redox levels of water.« less
Electron elevator: Excitations across the band gap via a dynamical gap state
Lim, Anthony; Foulkes, W. M. C.; Horsfield, A. P.; ...
2016-01-27
We use time-dependent density functional theory to study self-irradiated Si. We calculate the electronic stopping power of Si in Si by evaluating the energy transferred to the electrons per unit path length by an ion of kinetic energy from 1 eV to 100 keV moving through the host. Electronic stopping is found to be significant below the threshold velocity normally identified with transitions across the band gap. A structured crossover at low velocity exists in place of a hard threshold. Lastly, an analysis of the time dependence of the transition rates using coupled linear rate equations enables one of themore » excitation mechanisms to be clearly identified: a defect state induced in the gap by the moving ion acts like an elevator and carries electrons across the band gap.« less
Calculation of Energy Diagram of Asymmetric Graded-Band-Gap Semiconductor Superlattices.
Monastyrskii, Liubomyr S; Sokolovskii, Bogdan S; Alekseichyk, Mariya P
2017-12-01
The paper theoretically investigates the peculiarities of energy diagram of asymmetric graded-band-gap superlattices with linear coordinate dependences of band gap and electron affinity. For calculating the energy diagram of asymmetric graded-band-gap superlattices, linearized Poisson's equation has been solved for the two layers forming a period of the superlattice. The obtained coordinate dependences of edges of the conduction and valence bands demonstrate substantial transformation of the shape of the energy diagram at changing the period of the lattice and the ratio of width of the adjacent layers. The most marked changes in the energy diagram take place when the period of lattice is comparable with the Debye screening length. In the case when the lattice period is much smaller that the Debye screening length, the energy diagram has the shape of a sawtooth-like pattern.
ERIC Educational Resources Information Center
Wetsel, Grover C., Jr.
1978-01-01
Calculates the energy-band structure of noninteracting electrons in a one-dimensional crystal using exact and approximate methods for a rectangular-well atomic potential. A comparison of the two solutions as a function of potential-well depth and ratio of lattice spacing to well width is presented. (Author/GA)
Design and application of multimegawatt X -band deflectors for femtosecond electron beam diagnostics
Dolgashev, Valery A.; Bowden, Gordon; Ding, Yuantao; ...
2014-10-02
Performance of the x-ray free electron laser Linac Coherent Light Source (LCLS) and the Facility for Advanced Accelerator Experimental Tests (FACET) is determined by the properties of their extremely short electron bunches. Multi-GeV electron bunches in both LCLS and FACET are less than 100 fs long. Optimization of beam properties and understanding of free-electron laser operation require electron beam diagnostics with time resolution of about 10 fs. We designed, built and commissioned a set of high frequency X-band deflectors which can measure the beam longitudinal space charge distribution and slice energy spread to better than 10 fs resolution at fullmore » LCLS energy (14 GeV), and with 70 fs resolution at full FACET energy (20 GeV). Use of high frequency and high gradient in these devices allows them to reach unprecedented performance. We report on the physics motivation, design considerations, operational configuration, cold tests, and typical results of the X-band deflector systems currently in use at SLAC.« less
Jobst, Johannes; van der Torren, Alexander J H; Krasovskii, Eugene E; Balgley, Jesse; Dean, Cory R; Tromp, Rudolf M; van der Molen, Sense Jan
2016-11-29
High electron mobility is one of graphene's key properties, exploited for applications and fundamental research alike. Highest mobility values are found in heterostructures of graphene and hexagonal boron nitride, which consequently are widely used. However, surprisingly little is known about the interaction between the electronic states of these layered systems. Rather pragmatically, it is assumed that these do not couple significantly. Here we study the unoccupied band structure of graphite, boron nitride and their heterostructures using angle-resolved reflected-electron spectroscopy. We demonstrate that graphene and boron nitride bands do not interact over a wide energy range, despite their very similar dispersions. The method we use can be generally applied to study interactions in van der Waals systems, that is, artificial stacks of layered materials. With this we can quantitatively understand the 'chemistry of layers' by which novel materials are created via electronic coupling between the layers they are composed of.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Yater, J. E., E-mail: joan.yater@nrl.navy.mil; Shaw, J. L.; Pate, B. B.
2016-02-07
Secondary-electron-emission (SEE) current measured from high-purity, single-crystal (100) chemical-vapor-deposited diamond is found to increase when sub-band gap (3.06 eV) photons are incident on the hydrogenated surface. Although the light does not produce photoemission directly, the SEE current increases by more than a factor of 2 before saturating with increasing laser power. In energy distribution curves (EDCs), the emission peak shows a corresponding increase in intensity with increasing laser power. However, the emission-onset energy in the EDCs remains constant, indicating that the bands are pinned at the surface. On the other hand, changes are observed on the high-energy side of the distributionmore » as the laser power increases, with a well-defined shoulder becoming more pronounced. From an analysis of this feature in the EDCs, it is deduced that upward band bending is present in the near-surface region during the SEE measurements and this band bending suppresses the SEE yield. However, sub-band gap photon illumination reduces the band bending and thereby increases the SEE current. Because the bands are pinned at the surface, we conclude that the changes in the band levels occur below the surface in the electron transport region. Sample heating produces similar effects as observed with sub-band gap photon illumination, namely, an increase in SEE current and a reduction in band bending. However, the upward band bending is not fully removed by either increasing laser power or temperature, and a minimum band bending of ∼0.8 eV is established in both cases. The sub-band gap photo-excitation mechanism is under further investigation, although it appears likely at present that defect or gap states play a role in the photo-enhanced SEE process. In the meantime, the study demonstrates the ability of visible light to modify the electronic properties of diamond and enhance the emission capabilities, which may have potential impact for diamond-based vacuum
Surface-plasmon enhanced photodetection at communication band based on hot electrons
DOE Office of Scientific and Technical Information (OSTI.GOV)
Wu, Kai; Zhan, Yaohui, E-mail: yhzhan@suda.edu.cn, E-mail: xfli@suda.edu.cn; Wu, Shaolong
2015-08-14
Surface plasmons can squeeze light into a deep-subwavelength space and generate abundant hot electrons in the nearby metallic regions, enabling a new paradigm of photoconversion by the way of hot electron collection. Unlike the visible spectral range concerned in previous literatures, we focus on the communication band and design the infrared hot-electron photodetectors with plasmonic metal-insulator-metal configuration by using full-wave finite-element method. Titanium dioxide-silver Schottky interface is employed to boost the low-energy infrared photodetection. The photodetection sensitivity is strongly improved by enhancing the plasmonic excitation from a rationally engineered metallic grating, which enables a strong unidirectional photocurrent. With a five-stepmore » electrical simulation, the optimized device exhibits an unbiased responsivity of ∼0.1 mA/W and an ultra-narrow response band (FWHM = 4.66 meV), which promises to be a candidate as the compact photodetector operating in communication band.« less
Kinks in the σ band of graphene induced by electron-phonon coupling.
Mazzola, Federico; Wells, Justin W; Yakimova, Rositza; Ulstrup, Søren; Miwa, Jill A; Balog, Richard; Bianchi, Marco; Leandersson, Mats; Adell, Johan; Hofmann, Philip; Balasubramanian, T
2013-11-22
Angle-resolved photoemission spectroscopy reveals pronounced kinks in the dispersion of the σ band of graphene. Such kinks are usually caused by the combination of a strong electron-boson interaction and the cutoff in the Fermi-Dirac distribution. They are therefore not expected for the σ band of graphene that has a binding energy of more than ≈3.5 eV. We argue that the observed kinks are indeed caused by the electron-phonon interaction, but the role of the Fermi-Dirac distribution cutoff is assumed by a cutoff in the density of σ states. The existence of the effect suggests a very weak coupling of holes in the σ band not only to the π electrons of graphene but also to the substrate electronic states. This is confirmed by the presence of such kinks for graphene on several different substrates that all show a strong coupling constant of λ≈1.
Correlation effects and electronic properties of Cr-substituted SZn with an intermediate band.
Tablero, C
2005-09-15
A study using first principles of the electronic properties of S32Zn31Cr, a material derived from the SZn host semiconductor where a Cr atom has been substituted for each of the 32 Zn atoms, is presented. This material has an intermediate band sandwiched between the valence and conduction bands of the host semiconductor, which in a formal band-theoretic picture is metallic because the Fermi energy is located within the impurity band. The potential technological application of these materials is that when they are used to absorb photons in solar cells, the efficiency increases significantly with respect to the host semiconductor. An analysis of the gaps, bandwidths, density of states, total and orbital charges, and electronic density is carried out. The main effects of the local-density approximation with a Hubbard term corrections are an increase in the bandwidth, a modification of the relative composition of the five d and p transition-metal orbitals, and a splitting of the intermediate band. The results demonstrate that the main contribution to the intermediate band is the Cr atom. For values of U greater than 6 eV, where U is the empirical Hubbard term U parameter, this band is unfolded, thus creating two bands, a full one below the Fermi energy and an empty one above it, i.e., a metal-insulator transition.
Jobst, Johannes; van der Torren, Alexander J. H.; Krasovskii, Eugene E.; Balgley, Jesse; Dean, Cory R.; Tromp, Rudolf M.; van der Molen, Sense Jan
2016-01-01
High electron mobility is one of graphene's key properties, exploited for applications and fundamental research alike. Highest mobility values are found in heterostructures of graphene and hexagonal boron nitride, which consequently are widely used. However, surprisingly little is known about the interaction between the electronic states of these layered systems. Rather pragmatically, it is assumed that these do not couple significantly. Here we study the unoccupied band structure of graphite, boron nitride and their heterostructures using angle-resolved reflected-electron spectroscopy. We demonstrate that graphene and boron nitride bands do not interact over a wide energy range, despite their very similar dispersions. The method we use can be generally applied to study interactions in van der Waals systems, that is, artificial stacks of layered materials. With this we can quantitatively understand the ‘chemistry of layers' by which novel materials are created via electronic coupling between the layers they are composed of. PMID:27897180
Electron momentum density and band structure calculations of α- and β-GeTe
NASA Astrophysics Data System (ADS)
Vadkhiya, Laxman; Arora, Gunjan; Rathor, Ashish; Ahuja, B. L.
2011-12-01
We have measured isotropic experimental Compton profile of α-GeTe by employing high energy (662 keV) γ-radiation from a 137Cs isotope. To compare our experiment, we have also computed energy bands, density of states, electron momentum densities and Compton profiles of α- and β-phases of GeTe using the linear combination of atomic orbitals method. The electron momentum density is found to play a major role in understanding the topology of bands in the vicinity of the Fermi level. It is seen that the density functional theory (DFT) with generalised gradient approximation is relatively in better agreement with the experiment than the local density approximation and hybrid Hartree-Fock/DFT.
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.
Excitation of the Werner bands of H2 by electron impact
NASA Technical Reports Server (NTRS)
Stone, E. J.; Zipf, E. C.
1972-01-01
Absolute cross sections for the excitation of the H2 Werner band system were measured from energy threshold to 300 eV for electron impact on H2. The bands were observed in emission in the wavelength region 1100A to 1250A. The measured cross sections were compared with published transition probabilities, leading to the conclusion that the Werner bands are suitable as the basis for a relative spectral response calibration only when the bands are observed under sufficiently high resolution. The effect of the perturbation between the C 1Pi u and B 1 Sigma-u states of the hydrogen molecule was clearly observed in anomalies in the rotational intensity distribution in bands of the (3 v '') progression.
NASA Astrophysics Data System (ADS)
Ryczko, K.; Sek, G.; Sitarek, P.; Mika, A.; Misiewicz, J.; Langer, F.; Höfling, S.; Forchel, A.; Kamp, M.
2013-06-01
Optical transitions in GaAs1-xNx/GaAs quantum wells (QWs) have been probed by two complementary techniques, modulation spectroscopy in a form of photoreflectance and surface photovoltage spectroscopy. Transition energies in QWs of various widths and N contents have been compared with the results of band structure calculations based on the 10-band k.p Hamiltonian. Due to the observation of higher order transitions in the measured spectra, the band gap discontinuities at the GaAsN/GaAs interface and the electron effective masses could be determined, both treated as semi-free parameters to get the best matching between the theoretical and experimental energies. We have obtained the chemical conduction band offset values of 86% for x = 1.2% and 83% for x = 2.2%, respectively. For these determined band offsets, the electron effective masses equal to about 0.09 mo in QWs with 1.2% N and 0.15 mo for the case of larger N content of 2.2%.
Asymmetry induces Q-band split in the electronic excitations of magnesium porphyrin
NASA Astrophysics Data System (ADS)
Jiang, Xiankai; Gao, Yi; Lal, Ratnesh; Hu, Jun; Song, Bo
2018-07-01
The electronic excitations of magnesium porphyrin (MgP), a molecular model for understanding the physics in light harvesting by biological systems, have been studied extensively. However, the theoretical underpinning of experimental measurements is still lacking, especially about the sub-bands in absorption spectrum. Here we propose that an asymmetry of MgP based on the uneven charge distribution of pyrrole rings and the linear structure of sp hybridised orbitals in Mg can largely influence the electronic excitations. Upon a very weak asymmetry of Mg-pyrrole bindings in MgP being introduced through the uneven distribution of charge, three different excitations are observed in the Q-band region of the experimental spectrum. Additionally, the predicted B-band excitations are highly correlated (10-2 eV level) with experimental measurements. In contrast, without this asymmetry, there are only two degenerate excitations in the Q-band region, and low agreement (10-1 eV level) of the B-band excitations with the experiment. The key physics of the unexpected and observable asymmetry in MgP is the ability of Mg to form sp hybridised orbitals on the third shell upon Mg binding to the nitrogen of pyrrole ring. Our findings provide new insight for high-energy efficiency of natural as well as artificial light-harvesting system for energy challenge.
Energy level alignment and band bending at organic interfaces
NASA Astrophysics Data System (ADS)
Seki, Kazuhiko; Oji, Hiroshi; Ito, Eisuke; Hayashi, Naoki; Ouchi, Yukio; Ishii, Hisao
1999-12-01
Recent progress in the study of the energy level alignment and band bending at organic interfaces is reviewed, taking the examples mainly from the results of the group of the authors using ultraviolet photoelectron spectroscopy (UPS), metastable atom electron spectroscopy (MAES), and Kelvin probe method (KPM). As for the energy level alignment right at the interface, the formation of an electric dipole layer is observed for most of the organic/metal interfaces, even when no significant chemical interaction is observed. The origin of this dipole layer is examined by accumulating the data of various combinations of organics and metals, and the results indicate combined contribution from (1) charge transfer (CT) between the organic molecule and the metal, and (2) pushback of the electrons spilled out from metal surface, for the case of nonpolar organic molecule physisorbed on metals. Other factors such as chemical interaction and the orientation of polar molecules are also pointed out. As for the band bending, the careful examination of the existence/absence of band bending of purified TPD* molecule deposited on various metals in ultrahigh vacuum (UHV) revealed negligible band bending up to 100 nm thickness, and also the failure of the establishment of Fermi level alignment between organic layer and the metals. The implications of these findings are discussed, in relation to the future prospects of the studies in this field. (*:N,N'- diphenyl-N,N'-(3-methylphenyl)-1,1'-biphenyl-4,4'-diamine).
Wave-function-based approach to quasiparticle bands: Insight into the electronic structure of c-ZnS
NASA Astrophysics Data System (ADS)
Stoyanova, A.; Hozoi, L.; Fulde, P.; Stoll, H.
2011-05-01
Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d “semicore” states. The relative energies of these states with respect to the top of the S 3p valence bands appear to be poorly described as compared to experimental values not only within the local density approximation (LDA), but also when many-body corrections within the GW approximation are applied to the LDA or LDA + U mean-field solutions [T. Miyake, P. Zhang, M. L. Cohen, and S. G. Louie, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.74.245213 74, 245213 (2006)]. In the present study, we show that for the accurate description of the Zn 3d states a correlation treatment based on wave-function methods is needed. Our study rests on a local Hamiltonian approach which rigorously describes the short-range polarization and charge redistribution effects around an extra hole or electron placed into the valence respective conduction bands of semiconductors and insulators. The method also facilitates the computation of electron correlation effects beyond relaxation and polarization. The electron correlation treatment is performed on finite clusters cut off the infinite system. The formalism makes use of localized Wannier functions and embedding potentials derived explicitly from prior periodic Hartree-Fock calculations. The on-site and nearest-neighbor charge relaxation lead to corrections of several eV to the Hartree-Fock band energies and gap. Corrections due to long-range polarization are of the order of 1.0 eV. The dispersion of the Hartree-Fock bands is only slightly affected by electron correlations. We find the Zn 3d “semicore” states to lie ~9.0 eV below the top of the S 3p valence bands, in very good agreement with values from valence-band x-ray photoemission.
NASA Technical Reports Server (NTRS)
Tripathi, A. K.; Singhal, R. P.; Khazanov, G. V.; Avanov, L. A.
2016-01-01
Electron pitch angle (D (alpha)) and momentum (D(pp)) diffusion coefficients have been calculated due to resonant interactions with electrostatic electron cyclotron harmonic (ECH) and whistler mode chorus waves. Calculations have been performed at two spatial locations L = 4.6 and 6.8 for electron energies 10 keV. Landau (n = 0) resonance and cyclotron harmonic resonances n = +/-1, +/-2,...+/-5 have been included in the calculations. It is found that diffusion coefficient versus pitch angle (alpha) profiles show large dips and oscillations or banded structures. The structures are more pronounced for ECH and lower band chorus (LBC) and particularly at location 4.6. Calculations of diffusion coefficients have also been performed for individual resonances. It is noticed that the main contribution of ECH waves in pitch angle diffusion coefficient is due to resonances n = +1 and n = +2. A major contribution to momentum diffusion coefficients appears from n = +2. However, the banded structures in D alpha and Dpp coefficients appear only in the profile of diffusion coefficients for n = +2. The contribution of other resonances to diffusion coefficients is found to be, in general, quite small or even negligible. For LBC and upper band chorus waves, the banded structures appear only in Landau resonance. The Dpp diffusion coefficient for ECH waves is one to two orders smaller than D alpha coefficients. For chorus waves, Dpp coefficients are about an order of magnitude smaller than D alpha coefficients for the case n does not = 0. In case of Landau resonance, the values of Dpp coefficient are generally larger than the values of D alpha coefficients particularly at lower energies. As an aid to the interpretation of results, we have also determined the resonant frequencies. For ECH waves, resonant frequencies have been estimated for wave normal angle 89 deg and harmonic resonances n = +1, +2, and +3, whereas for whistler mode waves, the frequencies have been calculated for angle
NASA Astrophysics Data System (ADS)
Yang, C. H.; Shen, G. Z.; Ao, Z. M.; Xu, Y. W.
2016-09-01
Using the transfer matrix method, the carrier tunneling properties in graphene superlattice generated by the Thue-Morse sequence and Kolakoski sequence are investigated. The positions and strength of the transmission can be modulated by the barrier structures, the incident energy and angle, the height and width of the potential. These carriers tunneling characteristic can be understood from the energy band structures in the corresponding superlattice systems and the carrier’s states in well/barriers. The transmission peaks above the critical incident angle rely on the carrier’s resonance in the well regions. The structural diversity can modulate the electronic and transport properties, thus expanding its applications.
NASA Astrophysics Data System (ADS)
Gladen, R. W.; Joglekar, P. V.; Lim, Z. H.; Shastry, K.; Hulbert, S. L.; Weiss, A. H.
A set of coincidence measurements were obtained for the study and measurement of the electron contribution arising from the inter-valence band (VB) transitions along with the inelastically scattered VB electron contribution. These Auger-unrelated contributions arise in the Auger spectrum (Ag 4p NVV) obtained using Auger Photoelectron Coincidence Spectroscopy (APECS). The measured Auger-unrelated contribution can be eliminated from Auger spectrum to obtain the spectrum related to Auger. In our VB-VB coincidence measurement, a photon beam of energy 180eV was used to probe the Ag(100) sample. The coincidence spectrum was obtained using two Cylindrical Mirror Analyzers (CMA's). The scan CMA measured the low energy electron contribution in the energy range 0-70eV in coincidence with VB electrons measured by the fixed CMA. In this talk, we present the data obtained for VB-VB coincidence at the valence band energy of 171eV along with the coincidence measurements in the energy range of 4p core and valence band. NSF DMR 0907679, NSF Award Number: 1213727. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. DOE, Office of Science, Office of Basic Energy Sciences, under Contract No. DEAC02-98CH10886.
NASA Astrophysics Data System (ADS)
Joglekar, P. V.; Gladen, R.; Lim, Z. H.; Shastry, K.; Hulbert, S. L.; Weiss, A. H.
2015-03-01
A set of coincidence measurements were obtained for the study and measurement of the electron contribution arising from the inter-valence band (VB) transitions along with the inelastically scattered VB electron contribution. These Auger-unrelated contributions arise in the Auger spectrum (Ag 4p NVV) obtained using Auger Photoelectron Coincidence Spectroscopy (APECS). The measured Auger-unrelated contribution can be eliminated from Auger spectrum to obtain the spectrum related to Auger. In our VB-VB coincidence measurement, a photon beam of energy 180eV was used to probe the Ag(100) sample. The coincidence spectrum was obtained using two Cylindrical Mirror Analyzers (CMA's). The scan CMA measured the low energy electron contribution in the energy range 0-70eV in coincidence with VB electrons measured by the fixed CMA. In this talk, we present the data obtained for VB-VB coincidence at the valence band energy of 171eV along with the coincidence measurements in the energy range of 4p core and valence band. NSF DMR 0907679, NSF Award Number: 1213727. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. DOE, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886.
NASA Astrophysics Data System (ADS)
Miao, Mao-Sheng; Yarbro, Sam; Barton, Phillip T.; Seshadri, Ram
2014-01-01
Using density functional theory with a hybrid functional, we calculate the ionization energies and electron affinities of a series of delafossite compounds (AMO2: A =Cu, Ag; M =B, Al, Ga, In, Sc). The alignments of the valence band maximum and the conduction band minimum, which directly relate to the ionization energies and electron affinities, were obtained by calculations of supercell slab models constructed in a nonpolar orientation. Our calculations reveal that the ionization energy decreases with an increasing atomic number of group-III elements, and thus suggest an improved p-type doping propensity for heavier compounds. For keeping both a low ionization energy and a band gap of sufficient size, CuScO2 is superior to the Cu-based group-III delafossites. By analyzing the electronic structures, we demonstrate that the compositional trend of the ionization energies and electron affinities is the result of a combined effect of d-band broadening due to Cu(Ag)-Cu(Ag) coupling and a repositioning of the d-band center.
Wavefunction Properties and Electronic Band Structures of High-Mobility Semiconductor Nanosheet MoS2
NASA Astrophysics Data System (ADS)
Baik, Seung Su; Lee, Hee Sung; Im, Seongil; Choi, Hyoung Joon; Ccsaemp Team; Edl Team
2014-03-01
Molybdenum disulfide (MoS2) nanosheet is regarded as one of the most promising alternatives to the current semiconductors due to its significant band-gap and electron-mobility enhancement upon exfoliating. To elucidate such thickness-dependent properties, we have studied the electronic band structures of bulk and monolayer MoS2 by using the first-principles density-functional method as implemented in the SIESTA code. Based on the wavefunction analyses at the conduction band minimum (CBM) points, we have investigated possible origins of mobility difference between bulk and monolayer MoS2. We provide formation energies of substitutional impurities at the Mo and S sites, and discuss feasible electron sources which may induce a significant difference in the carrier lifetime. This work was supported by NRF of Korea (Grant Nos. 2009-0079462 and 2011-0018306), Nano-Material Technology Development Program (2012M3a7B4034985), and KISTI supercomputing center (Project No. KSC-2013-C3-008). Center for Computational Studies of Advanced Electronic Material Properties.
High-perveance W-band Sheet-beam Electron Gun Design
2008-04-01
APR 2008 2. REPORT TYPE 3. DATES COVERED 00-00-2008 to 00-00-2008 4. TITLE AND SUBTITLE High -perveance W- band Sheet-beam Electron Gun Design 5a...8-98) Prescribed by ANSI Std Z39-18 10.1: High -perveance W- band Sheet-beam Electron Gun Design Khanh T. Nguyen1, John Pasour, Edward L. Wright1...effects due to cathode temperature are also included in the simulation. Keywords: Sheet beam; W- band ; electron gun; high perveance; amplifiers
Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators
DOE Office of Scientific and Technical Information (OSTI.GOV)
Shi, Hongliang; Du, Mao-Hua
Bulk semiconductors and insulators typically have continuous valence and conduction bands. In this paper, we show that valence and conduction bands of a multinary semiconductor or insulator can be split to narrow discrete bands separated by large energy gaps. This unique electronic structure is demonstrated by first-principles calculations in several quaternary elpasolite compounds, i.e., Cs 2NaInBr 6, Cs 2NaBiCl 6, and Tl 2NaBiCl 6. The narrow discrete band structure in these quaternary elpasolites is due to the large electronegativity difference among cations and the large nearest-neighbor distances in cation sublattices. We further use Cs 2NaInBr 6 as an example tomore » show that the narrow bands can stabilize self-trapped and dopant-bound excitons (in which both the electron and the hole are strongly localized in static positions on adjacent sites) and promote strong exciton emission at room temperature. The discrete band structure should further suppress thermalization of hot carriers and may lead to enhanced impact ionization, which is usually considered inefficient in bulk semiconductors and insulators. Finally, these characteristics can enable efficient room-temperature light emission in low-gap scintillators and may overcome the light-yield bottleneck in current scintillator research.« less
Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators
Shi, Hongliang; Du, Mao-Hua
2015-05-12
Bulk semiconductors and insulators typically have continuous valence and conduction bands. In this paper, we show that valence and conduction bands of a multinary semiconductor or insulator can be split to narrow discrete bands separated by large energy gaps. This unique electronic structure is demonstrated by first-principles calculations in several quaternary elpasolite compounds, i.e., Cs 2NaInBr 6, Cs 2NaBiCl 6, and Tl 2NaBiCl 6. The narrow discrete band structure in these quaternary elpasolites is due to the large electronegativity difference among cations and the large nearest-neighbor distances in cation sublattices. We further use Cs 2NaInBr 6 as an example tomore » show that the narrow bands can stabilize self-trapped and dopant-bound excitons (in which both the electron and the hole are strongly localized in static positions on adjacent sites) and promote strong exciton emission at room temperature. The discrete band structure should further suppress thermalization of hot carriers and may lead to enhanced impact ionization, which is usually considered inefficient in bulk semiconductors and insulators. Finally, these characteristics can enable efficient room-temperature light emission in low-gap scintillators and may overcome the light-yield bottleneck in current scintillator research.« less
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.
Nanoscale charge distribution and energy band modification in defect-patterned graphene.
Wang, Shengnan; Wang, Rui; Wang, Xiaowei; Zhang, Dongdong; Qiu, Xiaohui
2012-04-21
Defects were introduced precisely to exfoliated graphene (G) sheets on a SiO(2)/n(+) Si substrate to modulate the local energy band structure and the electron pathway using solution-phase oxidation followed by thermal reduction. The resulting nanoscale charge distribution and band gap modification were investigated by electrostatic force microscopy and spectroscopy. A transition phase with coexisting submicron-sized metallic and insulating regions in the moderately oxidized monolayer graphene were visualized and measured directly. It was determined that the delocalization of electrons/holes in a graphene "island" is confined by the surrounding defective C-O matrix, which acts as an energy barrier for mobile charge carriers. In contrast to the irreversible structural variations caused by the oxidation process, the electrical properties of graphene can be restored by annealing. The defect-patterned graphene and graphene oxide heterojunctions were further characterized by electrical transport measurement.
Characteristic energy range of electron scattering due to plasmaspheric hiss
Ma, Q.; Li, W.; Thorne, R. M.; ...
2016-11-15
In this paper, we investigate the characteristic energy range of electron flux decay due to the interaction with plasmaspheric hiss in the Earth's inner magnetosphere. The Van Allen Probes have measured the energetic electron flux decay profiles in the Earth's outer radiation belt during a quiet period following the geomagnetic storm that occurred on 7 November 2015. The observed energy of significant electron decay increases with decreasing L shell and is well correlated with the energy band corresponding to the first adiabatic invariant μ = 4–200 MeV/G. The electron diffusion coefficients due to hiss scattering are calculated at L =more » 2–6, and the modeled energy band of effective pitch angle scattering is also well correlated with the constant μ lines and is consistent with the observed energy range of electron decay. Using the previously developed statistical plasmaspheric hiss model during modestly disturbed periods, we perform a 2-D Fokker-Planck simulation of the electron phase space density evolution at L = 3.5 and demonstrate that plasmaspheric hiss causes the significant decay of 100 keV–1 MeV electrons with the largest decay rate occurring at around 340 keV, forming anisotropic pitch angle distributions at lower energies and more flattened distributions at higher energies. Finally, our study provides reasonable estimates of the electron populations that can be most significantly affected by plasmaspheric hiss and the consequent electron decay profiles.« less
DOE Office of Scientific and Technical Information (OSTI.GOV)
Tripathi, A. K., E-mail: aktrip2001@yahoo.co.in; Singhal, R. P., E-mail: rpsiitbhu@yahoo.com; Khazanov, G. V., E-mail: George.V.Khazanov@nasa.gov
2016-04-15
Electron pitch angle (D{sub αα}) and momentum (D{sub pp}) diffusion coefficients have been calculated due to resonant interactions with electrostatic electron cyclotron harmonic (ECH) and whistler mode chorus waves. Calculations have been performed at two spatial locations L = 4.6 and 6.8 for electron energies ≤10 keV. Landau (n = 0) resonance and cyclotron harmonic resonances n = ±1, ±2, … ±5 have been included in the calculations. It is found that diffusion coefficient versus pitch angle (α) profiles show large dips and oscillations or banded structures. The structures are more pronounced for ECH and lower band chorus (LBC) and particularly at location 4.6. Calculations of diffusionmore » coefficients have also been performed for individual resonances. It is noticed that the main contribution of ECH waves in pitch angle diffusion coefficient is due to resonances n = +1 and n = +2. A major contribution to momentum diffusion coefficients appears from n = +2. However, the banded structures in D{sub αα} and D{sub pp} coefficients appear only in the profile of diffusion coefficients for n = +2. The contribution of other resonances to diffusion coefficients is found to be, in general, quite small or even negligible. For LBC and upper band chorus waves, the banded structures appear only in Landau resonance. The D{sub pp} diffusion coefficient for ECH waves is one to two orders smaller than D{sub αα} coefficients. For chorus waves, D{sub pp} coefficients are about an order of magnitude smaller than D{sub αα} coefficients for the case n ≠ 0. In case of Landau resonance, the values of D{sub pp} coefficient are generally larger than the values of D{sub αα} coefficients particularly at lower energies. As an aid to the interpretation of results, we have also determined the resonant frequencies. For ECH waves, resonant frequencies have been estimated for wave normal angle 89° and harmonic resonances n = +1, +2, and
NASA Technical Reports Server (NTRS)
Tripathi, A. K.; Singhal, R. P.; Khazanov, G. V.; Avanov, L. A.
2016-01-01
Electron pitch angle (D(sub (alpha alpha))) and momentum (D(sub pp)) diffusion coefficients have been calculated due to resonant interactions with electrostatic electron cyclotron harmonic (ECH) and whistler mode chorus waves. Calculations have been performed at two spatial locations L=4.6 and 6.8 for electron energies less than or equal to 10 keV. Landau (n=0) resonance and cyclotron harmonic resonances n= +/- 1, +/-2, ... +/-5 have been included in the calculations. It is found that diffusion coefficient versus pitch angle (alpha) profiles show large dips and oscillations or banded structures. The structures are more pronounced for ECH and lower band chorus (LBC) and particularly at location 4.6. Calculations of diffusion coefficients have also been performed for individual resonances. It is noticed that the main contribution of ECH waves in pitch angle diffusion coefficient is due to resonances n=+1 and n=+2. A major contribution to momentum diffusion coefficients appears from n=+2. However, the banded structures in D(sub alpha alpha) and D(sub pp) coefficients appear only in the profile of diffusion coefficients for n=+2. The contribution of other resonances to diffusion coefficients is found to be, in general, quite small or even negligible. For LBC and upper band chorus waves, the banded structures appear only in Landau resonance. The D(sub pp) diffusion coefficient for ECH waves is one to two orders smaller than D(sub alpha alpha) coefficients. For chorus waves, D(sub pp) coefficients are about an order of magnitude smaller than D(sub alpha alpha) coefficients for the case n does not equal 0. In case of Landau resonance, the values of D(sub pp) coefficient are generally larger than the values of D(sub alpha alpha) coefficients particularly at lower energies. As an aid to the interpretation of results, we have also determined the resonant frequencies. For ECH waves, resonant frequencies have been estimated for wave normal angle 89 deg and harmonic resonances
DOE Office of Scientific and Technical Information (OSTI.GOV)
Li, Wei; Key Laboratory for the Physics and Chemistry of Nanodevices and Department of Electronics, Peking University, Beijing 100871; Zhang, Qin
2014-11-24
We report experimental methods to ascertain a complete energy band alignment of a broken-gap tunnel field-effect transistor based on an InAs/GaSb hetero-junction. By using graphene as an optically transparent electrode, both the electron and hole barrier heights at the InAs/GaSb interface can be quantified. For a Al{sub 2}O{sub 3}/InAs/GaSb layer structure, the barrier height from the top of the InAs and GaSb valence bands to the bottom of the Al{sub 2}O{sub 3} conduction band is inferred from electron emission whereas hole emissions reveal the barrier height from the top of the Al{sub 2}O{sub 3} valence band to the bottom ofmore » the InAs and GaSb conduction bands. Subsequently, the offset parameter at the broken gap InAs/GaSb interface is extracted and thus can be used to facilitate the development of predicted models of electron quantum tunneling efficiency and transistor performance.« less
DOE Office of Scientific and Technical Information (OSTI.GOV)
Gladysiewicz, M.; Wartak, M. S.; Department of Physics and Computer Science, Wilfrid Laurier University, Waterloo, Ontario N2L 3C5
The electronic band structure and material gain have been calculated for GaAsBi/GaAs quantum wells (QWs) with various bismuth concentrations (Bi ≤ 15%) within the 8-band and 14-band kp models. The 14-band kp model was obtained by extending the standard 8-band kp Hamiltonian by the valence band anticrossing (VBAC) Hamiltonian, which is widely used to describe Bi-related changes in the electronic band structure of dilute bismides. It has been shown that in the range of low carrier concentrations n < 5 × 10{sup 18 }cm{sup −3}, material gain spectra calculated within 8- and 14-band kp Hamiltonians are similar. It means that the 8-band kp model can be usedmore » to calculate material gain in dilute bismides QWs. Therefore, it can be applied to analyze QWs containing new dilute bismides for which the VBAC parameters are unknown. Thus, the energy gap and electron effective mass for Bi-containing materials are used instead of VBAC parameters. The electronic band structure and material gain have been calculated for 8 nm wide GaInAsBi QWs on GaAs and InP substrates with various compositions. In these QWs, Bi concentration was varied from 0% to 5% and indium concentration was tuned in order to keep the same compressive strain (ε = 2%) in QW region. For GaInAsBi/GaAs QW with 5% Bi, gain peak was determined to be at about 1.5 μm. It means that it can be possible to achieve emission at telecommunication windows (i.e., 1.3 μm and 1.55 μm) for GaAs-based lasers containing GaInAsBi/GaAs QWs. For GaInAsBi/Ga{sub 0.47}In{sub 0.53}As/InP QWs with 5% Bi, gain peak is predicted to be at about 4.0 μm, i.e., at the wavelengths that are not available in current InP-based lasers.« less
NASA Astrophysics Data System (ADS)
Ram, Farangis; De Graef, Marc
2018-04-01
In an electron backscatter diffraction pattern (EBSP), the angular distribution of backscattered electrons (BSEs) depends on their energy. Monte Carlo modeling of their depth and energy distributions suggests that the highest energy BSEs are more likely to hit the bottom of the detector than the top. In this paper, we examine experimental EBSPs to validate the modeled angular BSE distribution. To that end, the Kikuchi bandlet method is employed to measure the width of Kikuchi bands in both modeled and measured EBSPs. The results show that in an EBSP obtained with a 15 keV primary probe, the width of a Kikuchi band varies by about 0 .4∘ from the bottom of the EBSD detector to its top. The same is true for a simulated pattern that is composed of BSEs with 5 keV to 15 keV energies, which validates the Monte Carlo simulations.
NASA Astrophysics Data System (ADS)
Yanagisawa, Susumu; Hatada, Shin-No-Suke; Morikawa, Yoshitada
Bathocuproine (BCP) is a promising organic material of a hole blocking layer in organic light-emitting diodes or an electron buffer layer in organic photovoltaic cells. The nature of the unoccupied electronic states is a key characteristic of the material, which play vital roles in the electron transport. To elucidate the electronic properties of the molecular or crystalline BCP, we use the GW approximation for calculation of the fundamental gap, and the long-range corrected density functional theory for the molecular optical absorption. It is found that the band gap of the BCP single crystal is 4.39 eV, and it is in agreement with the recent low-energy inverse photoemission spectroscopy measurement. The polarization energy is estimated to be larger than 1 eV, demonstrating the large polarization effects induced by the electronic clouds surrounding the injected charge. The theoretical optical absorption energy is 3.68 eV, and the exciton binding energy is estimated to be 0.71 eV, implying the large binding in the eletron-hole pair distributed around the small part of the molecular region. This work was supported by the Grants-in-Aid for Young Scientists (B) (No. 26810009), and for Scientific Research on Innovative Areas ``3D Active-Site Science'' (No. 26105011) from Japan Society for the Promotion of Science.
Energy band alignment of antiferroelectric (Pb,La)(Zr,Sn,Ti)O3
NASA Astrophysics Data System (ADS)
Klein, Andreas; Lohaus, Christian; Reiser, Patrick; Dimesso, Lucangelo; Wang, Xiucai; Yang, Tongqing
2017-06-01
The energy band alignment of antiferroelectric (Pb,La)(Zr,Sn,Ti)O3 is studied with photoelectron spectroscopy using interfaces with high work function RuO2 and low work function Sn-doped In2O3 (ITO). It is demonstrated how spectral deconvolution can be used to determine absolute Schottky barrier heights for insulating materials with a high accuracy. Using this approach it is found that the valence band maximum energy of (Pb,La)(Zr,Sn,Ti)O3 is found to be comparable to that of Pb- and Bi-containing ferroelectric materials, which is ∼1 eV higher than that of BaTiO3. The results provide additional evidence for the occupation of the 6s orbitals as origin of the higher valence band maximum, which is directly related to the electrical properties of such compounds. The results also verify that the energy band alignment determined by photoelectron spectroscopy of as-deposited electrodes is not influenced by polarisation. The electronic structure of (Pb,La)(Zr,Sn,Ti)O3 should enable doping of the material without strongly modifying its insulating properties, which is crucial for high energy density capacitors. Moreover, the position of the energy bands should result in a great freedom of selecting electrode materials in terms of avoiding charge injection.
Palacios, P; Aguilera, I; Sánchez, K; Conesa, J C; Wahnón, P
2008-07-25
Results of density-functional calculations for indium thiospinel semiconductors substituted at octahedral sites with isolated transition metals (M=Ti,V) show an isolated partially filled narrow band containing three t2g-type states per M atom inside the usual semiconductor band gap. Thanks to this electronic structure feature, these materials will allow the absorption of photons with energy below the band gap, in addition to the normal light absorption of a semiconductor. To our knowledge, we demonstrate for the first time the formation of an isolated intermediate electronic band structure through M substitution at octahedral sites in a semiconductor, leading to an enhancement of the absorption coefficient in both infrared and visible ranges of the solar spectrum. This electronic structure feature could be applied for developing a new third-generation photovoltaic cell.
Diamond /111/ studied by electron energy loss spectroscopy in the characteristic loss region
NASA Technical Reports Server (NTRS)
Pepper, S. V.
1982-01-01
Unoccupied surface states on diamond (111) annealed at greater than 900 C are studied by electron energy loss spectroscopy with valence band excitation. A feature found at 2.1 eV loss energy is attributed to an excitation from occupied surface states into unoccupied surface states of energy within the bulk band gap. A surface band gap of approximately 1 eV is estimated. This result supports a previous suggestion for unoccupied band gap states based on core level energy loss spectroscopy. Using the valence band excitation energy loss spectrosocpy, it is also suggested that hydrogen is removed from the as-polished diamond surface by a Menzel-Gomer-Redhead mechanism.
Flat electronic bands in fractal-kagomé network and the effect of perturbation
DOE Office of Scientific and Technical Information (OSTI.GOV)
Nandy, Atanu, E-mail: atanunandy1989@gmail.com; Chakrabarti, Arunava, E-mail: arunava-chakrabarti@yahoo.co.in
2016-05-06
We demonstrate an analytical prescription of demonstrating the flat band [FB] states in a fractal incorporated kagomé type network that can give rise to a countable infinity of flat non-dispersive eigenstates with a multitude of localization area. The onset of localization can, in principle, be delayed in space by an appropriate choice of energy regime. The length scale, at which the onset of localization for each mode occurs, can be tuned at will following the formalism developed within the framework of real space renormalization group. This scheme leads to an exact determination of energy eigenvalue for which one can havemore » dispersionless flat electronic bands. Furthermore, we have shown the effect ofuniform magnetic field for the same non-translationally invariant network model that has ultimately led to an‘apparent invisibility’ of such staggered localized states and to generate absolutely continuous sub-bands in the energy spectrum and again an interesting re-entrant behavior of those FB states.« less
Enhanced Spontaneous Emission of Bloch Oscillation Radiation from a Single Energy Band
2006-06-30
ignore interband tunneling , spon- taneous photon emission occurs as the Bloch electron inter- acts with the quantum radiation field; the emission occurs... interband coupling 17 and electron intraband scattering are ignored. Therefore, the quantum dynamics is described by the time-dependent Schrödinger...single band “n0” of a periodic crystal with energy n0K; the ef- fects of interband coupling15 and electron intraband scatter- ing are ignored
Band Alignment and Controllable Electron Migration between Rutile and Anatase TiO2
Mi, Yang; Weng, Yuxiang
2015-01-01
TiO2 is the most promising semiconductor for photocatalytic splitting of water for hydrogen and degradation of pollutants. The highly photocatalytic active form is its mixed phase of two polymorphs anatase and rutile rather than their pristine compositions. Such a synergetic effect is understood by the staggered band alignment favorable to spatial charge separation. However, electron migration in either direction between the two phases has been reported, the reason of which is still unknown. We determined the band alignment by a novel method, i.e., transient infrared absorption-excitation energy scanning spectra, showing their conduction bands being aligned, thus the electron migration direction is controlled by dynamical factors, such as varying the particle size of anatase, putting electron or hole scavengers on either the surface of anatase or rutile phases, or both. A quantitative criterion capable of predicting the migration direction under various conditions including particle size and surface chemical reactions is proposed, the predictions have been verified experimentally in several typical cases. This would give rise to a great potential in designing more effective titania photocatalysts. PMID:26169699
DOE Office of Scientific and Technical Information (OSTI.GOV)
Maté, Belén; Molpeceres, Germán; Jiménez-Redondo, Miguel
2016-11-01
The effects of cosmic rays on the carriers of the interstellar 3.4 μ m absorption band have been investigated in the laboratory. This band is attributed to stretching vibrations of CH{sub 3} and CH{sub 2} in carbonaceous dust. It is widely observed in the diffuse interstellar medium, but disappears in dense clouds. Destruction of CH{sub 3} and CH{sub 2} by cosmic rays could become relevant in dense clouds, shielded from the external ultraviolet field. For the simulations, samples of hydrogenated amorphous carbon (a-C:H) have been irradiated with 5 keV electrons. The decay of the band intensity versus electron fluence reflectsmore » a-C:H dehydrogenation, which is well described by a model assuming that H{sub 2} molecules, formed by the recombination of H atoms liberated through CH bond breaking, diffuse out of the sample. The CH bond destruction rates derived from the present experiments are in good accordance with those from previous ion irradiation experiments of HAC. The experimental simplicity of electron bombardment has allowed the use of higher-energy doses than in the ion experiments. The effects of cosmic rays on the aliphatic components of cosmic dust are found to be small. The estimated cosmic-ray destruction times for the 3.4 μ m band carriers lie in the 10{sup 8} yr range and cannot account for the disappearance of this band in dense clouds, which have characteristic lifetimes of 3 × 10{sup 7} yr. The results invite a more detailed investigation of the mechanisms of CH bond formation and breaking in the intermediate region between diffuse and dense clouds.« less
Energy-banded ions in Saturn's magnetosphere
NASA Astrophysics Data System (ADS)
Thomsen, M. F.; Badman, S. V.; Jackman, C. M.; Jia, X.; Kivelson, M. G.; Kurth, W. S.
2017-05-01
Using data from the Cassini Plasma Spectrometer ion mass spectrometer, we report the first observation of energy-banded ions at Saturn. Observed near midnight at relatively high magnetic latitudes, the banded ions are dominantly H+, and they occupy the range of energies typically associated with the thermal pickup distribution in the inner magnetosphere (L < 10), but their energies decline monotonically with increasing radial distance (or time or decreasing latitude). Their pitch angle distribution suggests a source at low (or slightly southern) latitudes. The band energies, including their pitch angle dependence, are consistent with a bounce-resonant interaction between thermal H+ ions and the standing wave structure of a field line resonance. There is additional evidence in the pitch angle dependence of the band energies that the particles in each band may have a common time of flight from their most recent interaction with the wave, which may have been at slightly southern latitudes. Thus, while the particles are basically bounce resonant, their energization may be dominated by their most recent encounter with the standing wave.
NASA Astrophysics Data System (ADS)
Shinozuka, Yuzo; Oda, Masato
2015-09-01
The interacting quasi-band model proposed for electronic states in simple alloys is extended for compound semiconductor alloys with general lattice structures containing several atoms per unit cell. Using a tight-binding model, a variational electronic wave function for quasi-Bloch states yields a non-Hermitian Hamiltonian matrix characterized by matrix elements of constituent crystals and concentration of constituents. Solving secular equations for each k-state yields the alloy’s energy spectrum for any type of randomness and arbitrary concentration. The theory is used to address III-V (II-VI) alloys with a zincblende lattice with crystal band structures well represented by the sp3s* model. Using the resulting 15 × 15 matrix, the concentration dependence of valence and conduction bands is calculated in a unified scheme for typical alloys: Al1-xGaxAs, GaAs1-xPx, and GaSb1-xPx. Results agree well with experiments and are discussed with respect to the concentration dependence, direct-indirect gap transition, and band-gap-bowing origin.
Okazaki, K; Ito, Y; Ota, Y; Kotani, Y; Shimojima, T; Kiss, T; Watanabe, S; Chen, C-T; Niitaka, S; Hanaguri, T; Takagi, H; Chainani, A; Shin, S
2014-02-28
Conventional superconductivity follows Bardeen-Cooper-Schrieffer(BCS) theory of electrons-pairing in momentum-space, while superfluidity is the Bose-Einstein condensation(BEC) of atoms paired in real-space. These properties of solid metals and ultra-cold gases, respectively, are connected by the BCS-BEC crossover. Here we investigate the band dispersions in FeTe(0.6)Se(0.4)(Tc = 14.5 K ~ 1.2 meV) in an accessible range below and above the Fermi level(EF) using ultra-high resolution laser angle-resolved photoemission spectroscopy. We uncover an electron band lying just 0.7 meV (~8 K) above EF at the Γ-point, which shows a sharp superconducting coherence peak with gap formation below Tc. The estimated superconducting gap Δ and Fermi energy [Symbol: see text]F indicate composite superconductivity in an iron-based superconductor, consisting of strong-coupling BEC in the electron band and weak-coupling BCS-like superconductivity in the hole band. The study identifies the possible route to BCS-BEC superconductivity.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Dileep, K.; Loukya, B.; Datta, R., E-mail: ranjan@jncasr.ac.in
2014-09-14
Nanoscale optical band gap variations in epitaxial thin films of two different spinel ferrites, i.e., NiFe₂O₄ (NFO) and CoFe₂O₄ (CFO), have been investigated by spatially resolved high resolution electron energy loss spectroscopy. Experimentally, both NFO and CFO show indirect/direct band gaps around 1.52 eV/2.74 and 2.3 eV, and 1.3 eV/2.31 eV, respectively, for the ideal inverse spinel configuration with considerable standard deviation in the band gap values for CFO due to various levels of deviation from the ideal inverse spinel structure. Direct probing of the regions in both the systems with tetrahedral A site cation vacancy, which is distinct frommore » the ideal inverse spinel configuration, shows significantly smaller band gap values. The experimental results are supported by the density functional theory based modified Becke-Johnson exchange correlation potential calculated band gap values for the different cation configurations.« less
Conductance modulation in Weyl semimetals with tilted energy dispersion without a band gap
NASA Astrophysics Data System (ADS)
Yesilyurt, Can; Siu, Zhuo Bin; Tan, Seng Ghee; Liang, Gengchiau; Jalil, Mansoor B. A.
2017-06-01
We investigate the tunneling conductance of Weyl semimetal with tilted energy dispersion by considering electron transmission through a p-n-p junction with one-dimensional electric and magnetic barriers. In the presence of both electric and magnetic barriers, we found that a large conductance gap can be produced with the aid of tilted energy dispersion without a band gap. The origin of this effect is the shift of the electron wave-vector at barrier boundaries caused by (i) the pseudo-magnetic field induced by electrical potential, i.e., a newly discovered feature that is only possible in the materials possessing tilted energy dispersion, (ii) the real magnetic field induced by a ferromagnetic layer deposited on the top of the system. We use a realistic barrier structure applicable in current nanotechnology and analyze the temperature dependence of the tunneling conductance. The new approach presented here may resolve a major problem of possible transistor applications in topological semimetals, i.e., the absence of normal backscattering and gapless band structure.
NASA Astrophysics Data System (ADS)
Joglekar, Prasad; Shastry, Karthik; Hulbert, Steven; Weiss, Alex
2014-03-01
Auger Photoelectron Coincidence Spectroscopy (APECS), in which the Auger spectra is measured in coincidence with the core level photoelectron, is capable of pulling difficult to observe low energy Auger peaks out of a large background due mostly to inelastically scattered valence band photoelectrons. However the APECS method alone cannot eliminate the background due to valence band VB photoemission processes in which the initial photon energy is shared by 2 or more electrons and one of the electrons is in the energy range of the core level photoemission peak. Here we describe an experimental method for estimating the contributions from these background processes in the case of an Ag N23VV Auger spectra obtained in coincidence with the 4p photoemission peak. A beam of 180eV photons was incident on a Ag sample and a series of coincidence measurements were made with one cylindrical mirror analyzer (CMA) set at a fixed energies between the core and the valence band and the other CMA scanned over a range corresponding to electrons leaving the surface between 0eV and the 70eV. The spectra obtained were then used to obtain an estimate of the background in the APECS spectra due to multi-electron and inelastic VB photoemission processes. NSF, Welch Foundation.
NASA Technical Reports Server (NTRS)
Beegle, Luther W.; Ajello, Joseph M.; James, Geoffrey K.; Alvarez, Marcos; Dziczek, Dariusz
2000-01-01
We report electron-impact induced fluorescence spectra [300 mA full width at half maximum (FWHM)] of CO for 20 and 100 eV impact energies of the spectral region of 1300 to 2050 A and high resolution spectra (FWHM) of the v'=5 to v"=l and the v'=3 to v"=O bands showing that the rotational structure of the band system are modeled accurately. The excitation function of the (0,1) band (1597 A) was measured from electron impact in the energy range from threshold to 750 eV and placed on an absolute scale from modem calibration standards.
Electron band structure of the high pressure cubic phase of AlH3
NASA Astrophysics Data System (ADS)
Shi, Hongliang; Zarifi, Niliffar; Yim, Wai-Leung; Tse, J. S.
2012-07-01
The electronic band structure of the cubic Pm3n phase of AlH3 stable above 100 GPa is examined with semi-local, Tran-Blaha modified Becke-Johnson local density approximation (TB-mBJLDA), screened hybrid density functionals and GW methods. The shift of the conduction band to higher energy with increasing pressure is predicted by all methods. However, there are significant differences in detail band structure. In the pressure range from 90 to160 GPa, semi-local, hybrid functional and TB-mBJLDA calculations predicted that AlH3 is a poor metal. In comparison, GW calculations show a gap opening at 160 GPa and AlH3 becomes a small gap semi-conductor. From the trends of the calculated band shifts, it can be concluded that the favourable conditions leading to the nesting of Fermi surfaces predicted by semi-local calculation have disappeared if the exchange term is included. The results highlight the importance of the correction to the exchange energy on the band structure of hydrogen dominant dense metal hydrides at high pressure hydrides and may help to rationalize the absence of superconductivity in AlH3 from experimental measurements.
Electronic structure and electron energy-loss spectroscopy of ZrO2 zirconia
NASA Astrophysics Data System (ADS)
Dash, L. K.; Vast, Nathalie; Baranek, Philippe; Cheynet, Marie-Claude; Reining, Lucia
2004-12-01
The atomic and electronic structures of zirconia are calculated within density functional theory, and their evolution is analyzed as the crystal-field symmetry changes from tetrahedral [cubic (c-ZrO2) and tetragonal (t-ZrO2) phases] to octahedral (hypothetical rutile ZrO2 ), to a mixing of these symmetries (monoclinic phase, m-ZrO2 ). We find that the theoretical bulk modulus in c-ZrO2 is 30% larger than the experimental value, showing that the introduction of yttria in zirconia has a significant effect. Electronic structure fingerprints which characterize each phase from their electronic spectra are identified. We have carried out electron energy-loss spectroscopy experiments at low momentum transfer and compared these results to the theoretical spectra calculated within the random phase approximation. We show a dependence of the valence and 4p ( N2,3 edge) plasmons on the crystal structure, the dependence of the latter being brought into the spectra by local-field effects. Last, we attribute low energy excitations observed in EELS of m-ZrO2 to defect states 2eV above the top of the intrinsic valence band, and the EELS fundamental band gap value is reconciled with the 5.2 or 5.8eV gaps determined by vacuum ultraviolet spectroscopy.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Siddiqua, Poppy; Hadi, Walid A.; Salhotra, Amith K.
2015-03-28
Within the framework of an ensemble semi-classical three-valley Monte Carlo electron transport simulation approach, we critically contrast the nature of the electron transport that occurs within the wurtzite and zinc-blende phases of indium nitride in response to the application of a constant and uniform electric field. We use the electron energy distribution and its relationship with the electron transport characteristics in order to pursue this analysis. For the case of zinc-blende indium nitride, only a peak corresponding to the electrons within the lowest energy conduction band valley is observed, this peak being seen to broaden and shift to higher energiesmore » in response to increases in the applied electric field strength, negligible amounts of upper energy conduction band valley occupancy being observed. In contrast, for the case of wurtzite indium nitride, in addition to the aforementioned lowest energy conduction band valley peak in the electron energy distribution, and its broadening and shifting to higher energies in response to increases in the applied electric field strength, beyond a certain critical electric field strength, 30 kV/cm for the case of this particular material, upper energy conduction band valley occupancy is observed, this occupancy being further enhanced in response to further increases in the applied electric field strength. Reasons for these results are provided. The potential for device consequences is then commented upon.« less
Zhang, Yu; Qi, Fuyuan; Li, Ying; Zhou, Xin; Sun, Hongfeng; Zhang, Wei; Liu, Daliang; Song, Xi-Ming
2017-07-15
We report a novel graphene oxide quantum dot (GOQD)-sensitized porous TiO 2 microsphere for efficient photoelectric conversion. Electro-chemical analysis along with the Mott-Schottky equation reveals conductivity type and energy band structure of the two semiconductors. Based on their energy band structures, visible light-induced electrons can transfer from the p-type GOQD to the n-type TiO 2 . Enhanced photocurrent and photocatalytic activity in visible light further confirm the enhanced separation of electrons and holes in the nanocomposite. Copyright © 2017 Elsevier Inc. All rights reserved.
NASA Astrophysics Data System (ADS)
Ziaei, Vafa; Bredow, Thomas
2017-06-01
We study the impact of dynamical electron-phonon (el-ph) effects on the electronic band gap of ice and liquid water by accounting for frequency-dependent Fan contributions in the el-ph mediated self-energy within the many-body perturbation theory (MBPT). We find that the dynamical el-ph coupling effects greatly reduce the static el-ph band-gap correction of the hydrogen-rich molecular ice crystal from-2.46 to -0.23 eV in great contrast to the result of Monserrat et al. [Phys. Rev. B 92, 140302 (2015), 10.1103/PhysRevB.92.140302]. This is of particular importance as otherwise the static el-ph gap correction would considerably reduce the electronic band gap, leading to considerable underestimation of the intense peaks of optical absorption spectra of ice which would be in great disagreement to experimental references. By contrast, the static el-ph gap correction of liquid water is very moderate (-0.32 eV), and inclusion of dynamical effects slightly reduces the gap correction to -0.19 eV. Further, we determine the diverse sensitivity of ice and liquid water to the G W self-consistency and show that the energy-only self-consistent approach (GnWn ) exhibits large implicit vertex character in comparison to the quasiparticle self-consistent approach, for which an explicit calculation of vertex corrections is necessary for good agreement with experiment.
NASA Astrophysics Data System (ADS)
Jałochowski, M.; Kwapiński, T.; Łukasik, P.; Nita, P.; Kopciuszyński, M.
2016-07-01
Structural and electron transport properties of multiple Pb atomic chains fabricated on the Si(5 5 3)-Au surface are investigated using scanning tunneling spectroscopy, reflection high electron energy diffraction, angular resolved photoemission electron spectroscopy and in situ electrical resistance. The study shows that Pb atomic chains growth modulates the electron band structure of pristine Si(5 5 3)-Au surface and hence changes its sheet resistivity. Strong correlation between chains morphology, electron band structure and electron transport properties is found. To explain experimental findings a theoretical tight-binding model of multiple atomic chains interacting on effective substrate is proposed.
Nishikawa, Masami; Shiroishi, Wataru; Honghao, Hou; Suizu, Hiroshi; Nagai, Hideyuki; Saito, Nobuo
2017-08-17
For an Ir-doped TiO 2 (Ir:TiO 2 ) photocatalyst, we examined the most dominant electron-transfer path for the visible-light-driven photocatalytic performance. The Ir:TiO 2 photocatalyst showed a much higher photocatalytic activity under visible-light irradiation than nondoped TiO 2 after grafting with the cocatalyst of Fe 3+ . For the Ir:TiO 2 photocatalyst, the two-step photoexcitation of an electron from the valence band to the conduction band through the Ir doping level occurred upon visible-light irradiation, as observed by electron spin resonance spectroscopy. The two-step photoexcitation through the doping level was found to be a more stable process with a lower recombination rate of hole-electron pairs than the two-step photoexcitation process through an oxygen vacancy. Once electrons are photoexcited to the conduction band by the two-step excitation, the electrons can easily transfer to the surface because the conduction band is a continuous electron path, whereas the electrons photoexcited at only the doping level could not easily transfer to the surface because of the discontinuity of this path. The observed two-step photoexcitation from the valence band to the conduction band through the doping level significantly contributes to the enhancement of the photocatalytic performance.
NASA Astrophysics Data System (ADS)
Chaves, Andrey; da Costa, D. R.; de Sousa, G. O.; Pereira, J. M.; Farias, G. A.
2015-09-01
We investigate the scattering of a wave packet describing low-energy electrons in graphene by a time-dependent finite-step potential barrier. Our results demonstrate that, after Klein tunneling through the barrier, the electron acquires an extra energy which depends on the rate of change of the barrier height with time. If this rate is negative, the electron loses energy and ends up as a valence band state after leaving the barrier, which effectively behaves as a positively charged quasiparticle.
Electronic energy loss spectra from mono-layer to few layers of phosphorene
DOE Office of Scientific and Technical Information (OSTI.GOV)
Mohan, Brij, E-mail: brijmohanhpu@yahoo.com; Thakur, Rajesh; Ahluwalia, P. K.
2016-05-23
Using first principles calculations, electronic and optical properties of few-layers phosphorene has been investigated. Electronic band structure show a moderate band gap of 0.9 eV in monolayer phosphorene which decreases with increasing number of layers. Optical properties of few-layers of phosphorene in infrared and visible region shows tunability with number of layers. Electron energy loss function has been plotted and huge red shift in plasmonic behaviours is found. These tunable electronic and optical properties of few-layers of phosphorene can be useful for the applications of optoelectronic devices.
Tromp, R M; Fujikawa, Y; Hannon, J B; Ellis, A W; Berghaus, A; Schaff, O
2009-08-05
Addition of an electron energy filter to low energy electron microscopy (LEEM) and photoelectron emission microscopy (PEEM) instruments greatly improves their analytical capabilities. However, such filters tend to be quite complex, both electron optically and mechanically. Here we describe a simple energy filter for the existing IBM LEEM/PEEM instrument, which is realized by adding a single scanning aperture slit to the objective transfer optics, without any further modifications to the microscope. This energy filter displays a very high energy resolution ΔE/E = 2 × 10(-5), and a non-isochromaticity of ∼0.5 eV/10 µm. The setup is capable of recording selected area electron energy spectra and angular distributions at 0.15 eV energy resolution, as well as energy filtered images with a 1.5 eV energy pass band at an estimated spatial resolution of ∼10 nm. We demonstrate the use of this energy filter in imaging and spectroscopy of surfaces using a laboratory-based He I (21.2 eV) light source, as well as imaging of Ag nanowires on Si(001) using the 4 eV energy loss Ag plasmon.
Model Development for MODIS Thermal Band Electronic Crosstalk
NASA Technical Reports Server (NTRS)
Chang, Tiejun; Wu, Aisheng; Geng, Xu; Li, Yonghonh; Brinkman, Jake; Keller, Graziela; Xiong, Xiaoxiong
2016-01-01
MODerate-resolution Imaging Spectroradiometer (MODIS) has 36 bands. Among them, 16 thermal emissive bands covering a wavelength range from 3.8 to 14.4 m. After 16 years on-orbit operation, the electronic crosstalk of a few Terra MODIS thermal emissive bands developed substantial issues that cause biases in the EV brightness temperature measurements and surface feature contamination. The crosstalk effects on band 27 with center wavelength at 6.7 m and band 29 at 8.5 m increased significantly in recent years, affecting downstream products such as water vapor and cloud mask. The crosstalk effect is evident in the near-monthly scheduled lunar measurements, from which the crosstalk coefficients can be derived. The development of an alternative approach is very helpful for independent verification.In this work, a physical model was developed to assess the crosstalk impact on calibration as well as in Earth view brightness temperature retrieval. This model was applied to Terra MODIS band 29 empirically to correct the Earth brightness temperature measurements. In the model development, the detectors nonlinear response is considered. The impact of the electronic crosstalk is assessed in two steps. The first step consists of determining the impact on calibration using the on-board blackbody (BB). Due to the detectors nonlinear response and large background signal, both linear and nonlinear coefficients are affected by the crosstalk from sending bands. The second step is to calculate the effects on the Earth view brightness temperature retrieval. The effects include those from affected calibration coefficients and the contamination of Earth view measurements. This model links the measurement bias with crosstalk coefficients, detector non-linearity, and the ratio of Earth measurements between the sending and receiving bands. The correction of the electronic cross talk can be implemented empirically from the processed bias at different brightness temperature. The implementation
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
Growth of the 889 per cm infrared band in annealed electron-irradiated silicon
NASA Technical Reports Server (NTRS)
Svensson, B. G.; Lindstrom, J. L.; Corbett, J. W.
1985-01-01
Isothermal annealing of electron-irradiated Czochralski silicon has been studied at four different temperatures ranging from 304 to 350 C using infrared spectroscopy. At annealing temperatures above 300 C the irradiation-induced band at 830 per cm, usually attributed to a vacancy-oxygen complex (the A center), disappears and a new band at 889 per cm grows up. Within the experimental accuracy, the activation energy for the growth of this band is found to be identical with the value given by Stavola et al. for 'anomalous' oxygen diffusion in silicon. Also the frequency factors for the two processes are in reasonable agreement. The results show that a vacancy-assisted process may provide an explanation for enhanced motion of oxygen in silicon.
NASA Astrophysics Data System (ADS)
Hong, Joon Goo
Aggressive scaling of devices has continued to improve MOSFET transistor performance. As lateral device dimensions continue to decrease, gate oxide thickness must be scaled down. As one of the promising high k alternative gate oxide materials, HfO2 and its silicates were investigated to understand their direct tunneling behavior by studying band offset energies with spectroscopy and electrical characterization. Local bonding change of remote plasma deposited (HfO2)x(SiO 2)1-x alloys were characterized by Fourier transform infrared (FTIR) spectroscopy, x-ray photoelectron spectroscopy (XPS), and Auger electron spectroscopy (AES) as a function of alloy composition, x. Two different precursors with Hf Nitrato and Hf-tert-butoxide were tested to have amorphous deposition. Film composition was determined off-line by Rutherford backscattering spectroscopy (RBS) and these results were calibrated with on-line AES. As deposited Hf-silicate alloys were characterized by off-line XPS and AES for their chemical shifts interpreting with a partial charge transfer model as well as coordination changes. Sigmoidal dependence of valence band offset energies was observed. Hf 5d* state is fixed at the bottom of the conduction band and located at 1.3 +/- 0.2 eV above the top of the Si conduction band as a conduction band offset by x-ray absorption spectroscopy (XAS). Optical band gap energy changes were observed with vacuum ultra violet spectroscopic ellipsometry (VUVSE) to verify compositional dependence of conduction and valence band offset energy changes. 1 nm EOT normalized tunneling current with Wentzel-Kramer-Brillouin (WKB) simulation based on the band offset study and Franz two band model showed the minimum at the intermediate composition matching with the experimental data. Non-linear trend in tunneling current was observed because the increases in physical thickness were mitigated by reductions in band offset energies and effective mass for tunneling. C-V curves were compared
Stable topological insulators achieved using high energy electron beams
Zhao, Lukas; Konczykowski, Marcin; Deng, Haiming; Korzhovska, Inna; Begliarbekov, Milan; Chen, Zhiyi; Papalazarou, Evangelos; Marsi, Marino; Perfetti, Luca; Hruban, Andrzej; Wołoś, Agnieszka; Krusin-Elbaum, Lia
2016-01-01
Topological insulators are potentially transformative quantum solids with metallic surface states which have Dirac band structure and are immune to disorder. Ubiquitous charged bulk defects, however, pull the Fermi energy into the bulk bands, denying access to surface charge transport. Here we demonstrate that irradiation with swift (∼2.5 MeV energy) electron beams allows to compensate these defects, bring the Fermi level back into the bulk gap and reach the charge neutrality point (CNP). Controlling the beam fluence, we tune bulk conductivity from p- (hole-like) to n-type (electron-like), crossing the Dirac point and back, while preserving the Dirac energy dispersion. The CNP conductance has a two-dimensional character on the order of ten conductance quanta and reveals, both in Bi2Te3 and Bi2Se3, the presence of only two quantum channels corresponding to two topological surfaces. The intrinsic quantum transport of the topological states is accessible disregarding the bulk size. PMID:26961901
Branch-point energies and the band-structure lineup at Schottky contacts and heterostrucures
NASA Astrophysics Data System (ADS)
Mönch, Winfried
2011-06-01
Empirical branch-point energies of Si, the group-III nitrides AlN, GaN, and InN, and the group-II and group-III oxides MgO, ZnO, Al2O3 and In2O3 are determined from experimental valance-band offsets of their heterostructures. For Si, GaN, and MgO, these values agree with the branch-point energies obtained from the barrier heights of their Schottky contacts. The empirical branch-point energies of Si and the group-III nitrides are in very good agreement with results of previously published calculations using quite different approaches such as the empirical tight-binding approximation and modern electronic-structure theory. In contrast, the empirical branch-point energies of the group-II and group-III oxides do not confirm the respective theoretical results. As at Schottky contacts, the band-structure lineup at heterostructures is also made up of a zero-charge-transfer term and an intrinsic electric-dipole contribution. Hence, valence-band offsets are not equal to the difference of the branch-point energies of the two semiconductors forming the heterostructure. The electric-dipole term may be described by the electronegativity difference of the two solids in contact. A detailed analysis of experimental Si Schottky barrier heights and heterostructure valence-band offsets explains and proves these conclusions.
Quashie, Edwin E.; Saha, Bidhan C.; Correa, Alfredo A.
2016-10-05
Here, we present an ab initio study of the electronic stopping power of protons in copper over a wide range of proton velocities v = 0.02–10a.u. where we take into account nonlinear effects. Time-dependent density functional theory coupled with molecular dynamics is used to study electronic excitations produced by energetic protons. A plane-wave pseudopotential scheme is employed to solve the time-dependent Kohn-Sham equations for a moving ion in a periodic crystal. The electronic excitations and the band structure determine the stopping power of the material and alter the interatomic forces for both channeling and off-channeling trajectories. Our off-channeling results aremore » in quantitative agreement with experiments, and at low velocity they unveil a crossover region of superlinear velocity dependence (with a power of ~1.5) in the velocity range v = 0.07–0.3a.u., which we associate to the copper crystalline electronic band structure. The results are rationalized by simple band models connecting two separate regimes. We find that the limit of electronic stopping v → 0 is not as simple as phenomenological models suggest and it is plagued by band-structure effects.« less
Nanoscale measurements of unoccupied band dispersion in few-layer graphene.
Jobst, Johannes; Kautz, Jaap; Geelen, Daniël; Tromp, Rudolf M; van der Molen, Sense Jan
2015-11-26
The properties of any material are fundamentally determined by its electronic band structure. Each band represents a series of allowed states inside a material, relating electron energy and momentum. The occupied bands, that is, the filled electron states below the Fermi level, can be routinely measured. However, it is remarkably difficult to characterize the empty part of the band structure experimentally. Here, we present direct measurements of unoccupied bands of monolayer, bilayer and trilayer graphene. To obtain these, we introduce a technique based on low-energy electron microscopy. It relies on the dependence of the electron reflectivity on incidence angle and energy and has a spatial resolution ∼10 nm. The method can be easily applied to other nanomaterials such as van der Waals structures that are available in small crystals only.
Nanoscale measurements of unoccupied band dispersion in few-layer graphene
Jobst, Johannes; Kautz, Jaap; Geelen, Daniël; Tromp, Rudolf M.; van der Molen, Sense Jan
2015-01-01
The properties of any material are fundamentally determined by its electronic band structure. Each band represents a series of allowed states inside a material, relating electron energy and momentum. The occupied bands, that is, the filled electron states below the Fermi level, can be routinely measured. However, it is remarkably difficult to characterize the empty part of the band structure experimentally. Here, we present direct measurements of unoccupied bands of monolayer, bilayer and trilayer graphene. To obtain these, we introduce a technique based on low-energy electron microscopy. It relies on the dependence of the electron reflectivity on incidence angle and energy and has a spatial resolution ∼10 nm. The method can be easily applied to other nanomaterials such as van der Waals structures that are available in small crystals only. PMID:26608712
Energy Impacts of Wide Band Gap Semiconductors in U.S. Light-Duty Electric Vehicle Fleet.
Warren, Joshua A; Riddle, Matthew E; Graziano, Diane J; Das, Sujit; Upadhyayula, Venkata K K; Masanet, Eric; Cresko, Joe
2015-09-01
Silicon carbide and gallium nitride, two leading wide band gap semiconductors with significant potential in electric vehicle power electronics, are examined from a life cycle energy perspective and compared with incumbent silicon in U.S. light-duty electric vehicle fleet. Cradle-to-gate, silicon carbide is estimated to require more than twice the energy as silicon. However, the magnitude of vehicle use phase fuel savings potential is comparatively several orders of magnitude higher than the marginal increase in cradle-to-gate energy. Gallium nitride cradle-to-gate energy requirements are estimated to be similar to silicon, with use phase savings potential similar to or exceeding that of silicon carbide. Potential energy reductions in the United States vehicle fleet are examined through several scenarios that consider the market adoption potential of electric vehicles themselves, as well as the market adoption potential of wide band gap semiconductors in electric vehicles. For the 2015-2050 time frame, cumulative energy savings associated with the deployment of wide band gap semiconductors are estimated to range from 2-20 billion GJ depending on market adoption dynamics.
NASA Astrophysics Data System (ADS)
Ul Haq, Bakhtiar; AlFaify, S.; Ahmed, R.; Butt, Faheem K.; Laref, A.; Goumri-Said, Souraya; Tahir, S. A.
2018-05-01
Germanium mono-chalcogenides have received considerable attention for being a promising replacement for the relatively toxic and expensive chalcogenides in renewable and sustainable energy applications. In this paper, we explore the potential of the recently discovered novel cubic structured (π-phase) GeS and GeSe for thermoelectric applications in the framework of density functional theory coupled with Boltzmann transport theory. To examine the modifications in their physical properties, the across composition alloying of π-GeS and π-GeSe (such as π-GeS1-xSex for x =0, 0.25, 0.50, 0.75, and 1) has been performed that has shown important effects on the electronic band structures and effective masses of charge carriers. An increase in Se composition in π-GeS1-xSex has induced a downward shift in their conduction bands, resulting in the narrowing of their energy band gaps. The thermoelectric coefficients of π-GeS1-xSex have been accordingly influenced by the evolution of the electronic band structures and effective masses of charge carriers. π-GeS1-xSex features sufficiently larger values of Seebeck coefficients, power factors and figures of merit (ZTs), which experience further improvement with an increase in temperature, revealing their potential for high-temperature applications. The calculated results show that ZT values equivalent to unity can be achieved for π-GeS1-xSex at appropriate n-type doping levels. Our calculations for the formation enthalpies indicate that a π-GeS1-xSex alloying system is energetically stable and could be synthesized experimentally. These intriguing characteristics make π-GeS1-xSex a promising candidate for futuristic thermoelectric applications in energy harvesting devices.
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.
Electronic materials with a wide band gap: recent developments
Klimm, Detlef
2014-01-01
The development of semiconductor electronics is reviewed briefly, beginning with the development of germanium devices (band gap E g = 0.66 eV) after World War II. A tendency towards alternative materials with wider band gaps quickly became apparent, starting with silicon (E g = 1.12 eV). This improved the signal-to-noise ratio for classical electronic applications. Both semiconductors have a tetrahedral coordination, and by isoelectronic alternative replacement of Ge or Si with carbon or various anions and cations, other semiconductors with wider E g were obtained. These are transparent to visible light and belong to the group of wide band gap semiconductors. Nowadays, some nitrides, especially GaN and AlN, are the most important materials for optical emission in the ultraviolet and blue regions. Oxide crystals, such as ZnO and β-Ga2O3, offer similarly good electronic properties but still suffer from significant difficulties in obtaining stable and technologically adequate p-type conductivity. PMID:25295170
NASA Astrophysics Data System (ADS)
Annese, E.; Okuda, T.; Schwier, E. F.; Iwasawa, H.; Shimada, K.; Natamane, M.; Taniguchi, M.; Rusinov, I. P.; Eremeev, S. V.; Kokh, K. A.; Golyashov, V. A.; Tereshchenko, O. E.; Chulkov, E. V.; Kimura, A.
2018-05-01
We have grown the phase-homogeneous ternary compound with composition Bi2Te1.85S1.15 very close to the stoichiometric Bi2Te2S . The measurements performed with spin- and angle-resolved photoelectron spectroscopy as well as density functional theory and G W calculations revealed a wide-band-gap three-dimensional topological insulator phase. The surface electronic spectrum is characterized by the topological surface state (TSS) with Dirac point located above the valence band and Fermi level lying in the band gap. TSS band dispersion and constant energy contour manifest a weak warping effect near the Fermi level along with in-plane and out-of-plane spin polarization along the Γ ¯-K ¯ line. We identified four additional states at deeper binding energies with high in-plane spin polarization.
Saturation of side-band instabilities in a free-electron laser
NASA Astrophysics Data System (ADS)
Lin, A. T.
The efficiency of a free electron laser is intrinsically limited because the growth of the ponderomotive force produced by the interaction of the rippled magnetic field and the signal wave will eventually trap the electrons. There are a number of approaches for enhancing the efficiency of a free electron laser (FEL). One approach employs a dc field. Most of the efficiency enhancement calculations use a single-mode approximation which prohibits the side band waves to grow. In the present investigation, a particle simulation procedure is employed to demonstrate that the enhancement process is ultimately terminated by the generation of side band instabilities due to the interaction of the trapped electrons and the signal wave. The side band instability will play an important part in determining the maximum output power which can be obtained from a FEL. It is also shown that a considerable improvement in output power can still be achieved by carefully choosing the strength and the turn-on time of the dc electric field.
Hot-electron-based solar energy conversion with metal-semiconductor nanodiodes.
Lee, Young Keun; Lee, Hyosun; Lee, Changhwan; Hwang, Euyheon; Park, Jeong Young
2016-06-29
Energy dissipation at metal surfaces or interfaces between a metal and a dielectric generally results from elementary excitations, including phonons and electronic excitation, once external energy is deposited to the surface/interface during exothermic chemical processes or an electromagnetic wave incident. In this paper, we outline recent research activities to develop energy conversion devices based on hot electrons. We found that photon energy can be directly converted to hot electrons and that hot electrons flow through the interface of metal-semiconductor nanodiodes where a Schottky barrier is formed and the energy barrier is much lower than the work function of the metal. The detection of hot electron flow can be successfully measured using the photocurrent; we measured the photoyield of photoemission with incident photons-to-current conversion efficiency (IPCE). We also show that surface plasmons (i.e. the collective oscillation of conduction band electrons induced by interaction with an electromagnetic field) are excited on a rough metal surface and subsequently decay into secondary electrons, which gives rise to enhancement of the IPCE. Furthermore, the unique optical behavior of surface plasmons can be coupled with dye molecules, suggesting the possibility for producing additional channels for hot electron generation.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Dileep, K., E-mail: dileep@jncasr.ac.in, E-mail: ranjan@jncasr.ac.in; Sahu, R.; Datta, R., E-mail: dileep@jncasr.ac.in, E-mail: ranjan@jncasr.ac.in
2016-03-21
Layer specific direct measurement of optical band gaps of two important van der Waals compounds, MoS{sub 2} and ReS{sub 2}, is performed at nanoscale by high resolution electron energy loss spectroscopy. For monolayer MoS{sub 2}, the twin excitons (1.8 and 1.95 eV) originating at the K point of the Brillouin zone are observed. An indirect band gap of 1.27 eV is obtained from the multilayer regions. Indirect to direct band gap crossover is observed which is consistent with the previously reported strong photoluminescence from the monolayer MoS{sub 2}. For ReS{sub 2}, the band gap is direct, and a value of 1.52 andmore » 1.42 eV is obtained for the monolayer and multilayer, respectively. The energy loss function is dominated by features due to high density of states at both the valence and conduction band edges, and the difference in analyzing band gap with respect to ZnO is highlighted. Crystalline 1T ReS{sub 2} forms two dimensional chains like superstructure due to the clustering between four Re atoms. The results demonstrate the power of HREELS technique as a nanoscale optical absorption spectroscopy tool.« less
Strain and curvature induced evolution of electronic band structures in twisted graphene bilayer.
Yan, Wei; He, Wen-Yu; Chu, Zhao-Dong; Liu, Mengxi; Meng, Lan; Dou, Rui-Fen; Zhang, Yanfeng; Liu, Zhongfan; Nie, Jia-Cai; He, Lin
2013-01-01
It is well established that strain and geometry could affect the band structure of graphene monolayer dramatically. Here we study the evolution of local electronic properties of a twisted graphene bilayer induced by a strain and a high curvature, which are found to strongly affect the local band structures of the twisted graphene bilayer. The energy difference of the two low-energy van Hove singularities decreases with increasing lattice deformation and the states condensed into well-defined pseudo-Landau levels, which mimic the quantization of massive chiral fermions in a magnetic field of about 100 T, along a graphene wrinkle. The joint effect of strain and out-of-plane distortion in the graphene wrinkle also results in a valley polarization with a significant gap. These results suggest that strained graphene bilayer could be an ideal platform to realize the high-temperature zero-field quantum valley Hall effect.
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.
Energy Impacts of Wide Band Gap Semiconductors in U.S. Light-Duty Electric Vehicle Fleet
DOE Office of Scientific and Technical Information (OSTI.GOV)
Warren, Joshua A.; Riddle, Matthew E.; Graziano, Diane J.
2015-08-12
Silicon carbide and gallium nitride, two leading wide band gap semiconductors with significant potential in electric vehicle power electronics, are examined from a life cycle energy perspective and compared with incumbent silicon in U.S. light-duty electric vehicle fleet. Cradle-to-gate, silicon carbide is estimated to require more than twice the energy as silicon. However, the magnitude of vehicle use phase fuel savings potential is comparatively several orders of magnitude higher than the marginal increase in cradle-to-gate energy. Gallium nitride cradle-to-gate energy requirements are estimated to be similar to silicon, with use phase savings potential similar to or exceeding that of siliconmore » carbide. Potential energy reductions in the United States vehicle fleet are examined through several scenarios that consider the market adoption potential of electric vehicles themselves, as well as the market adoption potential of wide band gap semiconductors in electric vehicles. For the 2015–2050 time frame, cumulative energy savings associated with the deployment of wide band gap semiconductors are estimated to range from 2–20 billion GJ depending on market adoption dynamics.« less
Model development for MODIS thermal band electronic cross-talk
NASA Astrophysics Data System (ADS)
Chang, Tiejun; Wu, Aisheng; Geng, Xu; Li, Yonghong; Brinkmann, Jake; Keller, Graziela; Xiong, Xiaoxiong (Jack)
2016-10-01
MODerate-resolution Imaging Spectroradiometer (MODIS) has 36 bands. Among them, 16 thermal emissive bands covering a wavelength range from 3.8 to 14.4 μm. After 16 years on-orbit operation, the electronic crosstalk of a few Terra MODIS thermal emissive bands develop substantial issues which cause biases in the EV brightness temperature measurements and surface feature contamination. The crosstalk effects on band 27 with center wavelength at 6.7 μm and band 29 at 8.5 μm increased significantly in recent years, affecting downstream products such as water vapor and cloud mask. The crosstalk issue can be observed from nearly monthly scheduled lunar measurements, from which the crosstalk coefficients can be derived. Most of MODIS thermal bands are saturated at moon surface temperatures and the development of an alternative approach is very helpful for verification. In this work, a physical model was developed to assess the crosstalk impact on calibration as well as in Earth view brightness temperature retrieval. This model was applied to Terra MODIS band 29 empirically for correction of Earth brightness temperature measurements. In the model development, the detector nonlinear response is considered. The impacts of the electronic crosstalk are assessed in two steps. The first step consists of determining the impact on calibration using the on-board blackbody (BB). Due to the detector nonlinear response and large background signal, both linear and nonlinear coefficients are affected by the crosstalk from sending bands. The crosstalk impact on calibration coefficients was calculated. The second step is to calculate the effects on the Earth view brightness temperature retrieval. The effects include those from affected calibration coefficients and the contamination of Earth view measurements. This model links the measurement bias with crosstalk coefficients, detector nonlinearity, and the ratio of Earth measurements between the sending and receiving bands. The correction
Pascal, Elena; Singh, Saransh; Callahan, Patrick G; Hourahine, Ben; Trager-Cowan, Carol; Graef, Marc De
2018-04-01
Transmission Kikuchi diffraction (TKD) has been gaining momentum as a high resolution alternative to electron back-scattered diffraction (EBSD), adding to the existing electron diffraction modalities in the scanning electron microscope (SEM). The image simulation of any of these measurement techniques requires an energy dependent diffraction model for which, in turn, knowledge of electron energies and diffraction distances distributions is required. We identify the sample-detector geometry and the effect of inelastic events on the diffracting electron beam as the important factors to be considered when predicting these distributions. However, tractable models taking into account inelastic scattering explicitly are lacking. In this study, we expand the Monte Carlo (MC) energy-weighting dynamical simulations models used for EBSD [1] and ECP [2] to the TKD case. We show that the foil thickness in TKD can be used as a means of energy filtering and compare band sharpness in the different modalities. The current model is shown to correctly predict TKD patterns and, through the dictionary indexing approach, to produce higher quality indexed TKD maps than conventional Hough transform approach, especially close to grain boundaries. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.
Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice
DOE Office of Scientific and Technical Information (OSTI.GOV)
Engel, Edgar A., E-mail: eae32@cam.ac.uk; Needs, Richard J.; Monserrat, Bartomeu
2015-12-28
Electron-phonon coupling in hexagonal and cubic water ice is studied using first-principles quantum mechanical methods. We consider 29 distinct hexagonal and cubic ice proton-orderings with up to 192 molecules in the simulation cell to account for proton-disorder. We find quantum zero-point vibrational corrections to the minimum electronic band gaps ranging from −1.5 to −1.7 eV, which leads to improved agreement between calculated and experimental band gaps. Anharmonic nuclear vibrations play a negligible role in determining the gaps. Deuterated ice has a smaller band-gap correction at zero-temperature of −1.2 to −1.4 eV. Vibrations reduce the differences between the electronic band gapsmore » of different proton-orderings from around 0.17 eV to less than 0.05 eV, so that the electronic band gaps of hexagonal and cubic ice are almost independent of the proton-ordering when quantum nuclear vibrations are taken into account. The comparatively small reduction in the band gap over the temperature range 0 − 240 K of around 0.1 eV does not depend on the proton ordering, or whether the ice is protiated or deuterated, or hexagonal, or cubic. We explain this in terms of the atomistic origin of the strong electron-phonon coupling in ice.« less
Electronic band structures and excitonic properties of delafossites: A GW-BSE study
NASA Astrophysics Data System (ADS)
Wang, Xiaoming; Meng, Weiwei; Yan, Yanfa
2017-08-01
We report the band structures and excitonic properties of delafossites CuMO2 (M=Al, Ga, In, Sc, Y, Cr) calculated using the state-of-the-art GW-BSE approach. We evaluate different levels of self-consistency of the GW approximations, namely G0W0, GW0, GW, and QSGW, on the band structures and find that GW0, in general, predicts the band gaps in better agreement with experiments considering the electron-hole effect. For CuCrO2, the HSE wave function is used as the starting point for the perturbative GW0 calculations, since it corrects the band orders wrongly predicted by PBE. The discrepancy about the valence band characters of CuCrO2 is classified based on both HSE and QSGW calculations. The PBE wave functions, already good, are used for other delafossites. All the delafossites are shown to be indirect band gap semiconductors with large exciton binding energies, varying from 0.24 to 0.44 eV, in consistent with experimental findings. The excitation mechanisms are explained by examining the exciton amplitude projections on the band structures. Discrepancies compared with experiments are also addressed. The lowest and strongest exciton, mainly contributed from either Cu 3d → Cu 3p (Al, Ga, In) or Cu 3d → M 3d (M = Sc, Y, Cr) transitions, is always located at the L point of the rhombohedral Brillouin zone.
Lee, Edmond P F; Mok, Daniel K W; Shallcross, Dudley E; Percival, Carl J; Osborn, David L; Taatjes, Craig A; Dyke, John M
2012-09-24
CH(2)OO, the simplest Criegee intermediate, and ozone are isoelectronic. They both play very important roles in atmospheric chemistry. Whilst extensive experimental studies have been made on ozone, there were no direct gas-phase studies on CH(2)OO until very recently when its photoionization spectrum was recorded and kinetics studies were made of some reactions of CH(2)OO with a number of molecules of atmospheric importance, using photoionization mass spectrometry to monitor CH(2)OO. In order to encourage more direct studies on CH(2)OO and other Criegee intermediates, the electronic and photoelectron spectra of CH(2)OO have been simulated using high level electronic structure calculations and Franck-Condon factor calculations, and the results are presented here. Adiabatic and vertical excitation energies of CH(2)OO were calculated with TDDFT, EOM-CCSD, and CASSCF methods. Also, DFT, QCISD and CASSCF calculations were performed on neutral and low-lying ionic states, with single energy calculations being carried out at higher levels to obtain more reliable ionization energies. The results show that the most intense band in the electronic spectrum of CH(2) OO corresponds to the B(1)A' ← X(1)A' absorption. It is a broad band in the region 250-450 nm showing extensive structure in vibrational modes involving O-O stretching and C-O-O bending. Evidence is presented to show that the electronic absorption spectrum of CH(2)OO has probably been recorded in earlier work, albeit at low resolution. We suggest that CH(2)OO was prepared in this earlier work from the reaction of CH(2)I with O(2) and that the assignment of the observed spectrum solely to CH(2)IOO is incorrect. The low ionization energy region of the photoelectron spectrum of CH(2)OO consists of two overlapping vibrationally structured bands corresponding to one-electron ionizations from the highest two occupied molecular orbitals of the neutral molecule. In each case, the adiabatic component is the most intense
Zhang, Chendong; Johnson, Amber; Hsu, Chang-Lung; Li, Lain-Jong; Shih, Chih-Kang
2014-05-14
Using scanning tunneling microscopy and spectroscopy, we probe the electronic structures of single layer MoS2 on graphite. The apparent quasiparticle energy gap of single layer MoS2 is measured to be 2.15 ± 0.06 eV at 77 K, albeit a higher second conduction band threshold at 0.2 eV above the apparent conduction band minimum is also observed. Combining it with photoluminescence studies, we deduce an exciton binding energy of 0.22 ± 0.1 eV (or 0.42 eV if the second threshold is use), a value that is lower than current theoretical predictions. Consistent with theoretical predictions, we directly observe metallic edge states of single layer MoS2. In the bulk region of MoS2, the Fermi level is located at 1.8 eV above the valence band maximum, possibly due to the formation of a graphite/MoS2 heterojunction. At the edge, however, we observe an upward band bending of 0.6 eV within a short depletion length of about 5 nm, analogous to the phenomena of Fermi level pinning of a 3D semiconductor by metallic surface states.
k - dependent Jeff=1/2 band splitting and the electron-hole asymmetry in SrIrO3
NASA Astrophysics Data System (ADS)
Singh, Vijeta; Pulikkotil, J. J.
2017-02-01
The Ir ion in Srn+1 IrnO 3 n + 1 series of compounds is octahedrally coordinated. However, unlike Sr2IrO4 (n=1) and Sr3Ir2O7 (n=2) which are insulating due to spin-orbit induced Jeff splitting of the t2g bands, SrIrO3 (n= ∞) is conducting. To explore whether such a splitting is relevant in SrIrO3, and if so to what extent, we investigate the electronic structure of orthorhombic SrIrO3 using density functional theory. Calculations reveal that the crystal field split Ir t2 g bands in SrIrO3 are indeed split into Jeff=3/2 and and Jeff=1/2 states. However, the splitting is found to be strongly k - dependent with its magnitude determined by the Ir - O orbital hybridization. Besides, we find that the spin-orbit induced pseudo-gap, into which the Fermi energy is positioned, is composed of both light electron-like and heavy hole-like bands. These features in the band structure of SrIrO3 suggest that variations in the carrier concentration control the electronic transport properties in SrIrO3, which is consistent with the experiments.
Organic High Electron Mobility Transistors Realized by 2D Electron Gas.
Zhang, Panlong; Wang, Haibo; Yan, Donghang
2017-09-01
A key breakthrough in inorganic modern electronics is the energy-band engineering that plays important role to improve device performance or develop novel functional devices. A typical application is high electron mobility transistors (HEMTs), which utilizes 2D electron gas (2DEG) as transport channel and exhibits very high electron mobility over traditional field-effect transistors (FETs). Recently, organic electronics have made very rapid progress and the band transport model is demonstrated to be more suitable for explaining carrier behavior in high-mobility crystalline organic materials. Therefore, there emerges a chance for applying energy-band engineering in organic semiconductors to tailor their optoelectronic properties. Here, the idea of energy-band engineering is introduced and a novel device configuration is constructed, i.e., using quantum well structures as active layers in organic FETs, to realize organic 2DEG. Under the control of gate voltage, electron carriers are accumulated and confined at quantized energy levels, and show efficient 2D transport. The electron mobility is up to 10 cm 2 V -1 s -1 , and the operation mechanisms of organic HEMTs are also argued. Our results demonstrate the validity of tailoring optoelectronic properties of organic semiconductors by energy-band engineering, offering a promising way for the step forward of organic electronics. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Band warping, band non-parabolicity, and Dirac points in electronic and lattice structures
NASA Astrophysics Data System (ADS)
Resca, Lorenzo; Mecholsky, Nicholas A.; Pegg, Ian L.
2017-10-01
We illustrate at a fundamental level the physical and mathematical origins of band warping and band non-parabolicity in electronic and vibrational structures. We point out a robust presence of pairs of topologically induced Dirac points in a primitive-rectangular lattice using a p-type tight-binding approximation. We analyze two-dimensional primitive-rectangular and square Bravais lattices with implications that are expected to generalize to more complex structures. Band warping is shown to arise at the onset of a singular transition to a crystal lattice with a larger symmetry group, which allows the possibility of irreducible representations of higher dimensions, hence band degeneracy, at special symmetry points in reciprocal space. Band warping is incompatible with a multi-dimensional Taylor series expansion, whereas band non-parabolicities are associated with multi-dimensional Taylor series expansions to all orders. Still band non-parabolicities may merge into band warping at the onset of a larger symmetry group. Remarkably, while still maintaining a clear connection with that merging, band non-parabolicities may produce pairs of conical intersections at relatively low-symmetry points. Apparently, such conical intersections are robustly maintained by global topology requirements, rather than any local symmetry protection. For two p-type tight-binding bands, we find such pairs of conical intersections drifting along the edges of restricted Brillouin zones of primitive-rectangular Bravais lattices as lattice constants vary relatively to each other, until these conical intersections merge into degenerate warped bands at high-symmetry points at the onset of a square lattice. The conical intersections that we found appear to have similar topological characteristics as Dirac points extensively studied in graphene and other topological insulators, even though our conical intersections have none of the symmetry complexity and protection afforded by the latter more
All-electron GW quasiparticle band structures of group 14 nitride compounds
DOE Office of Scientific and Technical Information (OSTI.GOV)
Chu, Iek-Heng; Cheng, Hai-Ping, E-mail: cheng@qtp.ufl.edu; Kozhevnikov, Anton
We have investigated the group 14 nitrides (M{sub 3}N{sub 4}) in the spinel phase (γ-M{sub 3}N{sub 4} with M = C, Si, Ge, and Sn) and β phase (β-M{sub 3}N{sub 4} with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G{sub 0}W{sub 0} calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γmore » point have been found for spinel-type nitrides γ-M{sub 3}N{sub 4} with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.« less
NASA Astrophysics Data System (ADS)
Chubukov, Andrey V.; Eremin, Ilya; Efremov, Dmitri V.
2016-05-01
We analyze the interplay between superconductivity and the formation of bound pairs of fermions (BCS-BEC crossover) in a 2D model of interacting fermions with small Fermi energy EF and weak attractive interaction, which extends to energies well above EF. The 2D case is special because a two-particle bound state forms at arbitrary weak interaction, and already at weak coupling, one has to distinguish between the bound-state formation and superconductivity. We briefly review the situation in the one-band model and then consider two different two-band models: one with one hole band and one electron band and another with two hole or two electron bands. In each case, we obtain the bound-state energy 2 E0 for two fermions in a vacuum and solve the set of coupled equations for the pairing gaps and the chemical potentials to obtain the onset temperature of the pairing Tins and the quasiparticle dispersion at T =0 . We then compute the superfluid stiffness ρs(T =0 ) and obtain the actual Tc. For definiteness, we set EF in one band to be near zero and consider different ratios of E0 and EF in the other band. We show that at EF≫E0 , the behavior of both two-band models is BCS-like in the sense that Tc≈Tins≪EF and Δ ˜Tc . At EF≪E0 , the two models behave differently: in the model with two hole/two electron bands, Tins˜E0/lnE/0EF , Δ ˜(E0EF) 1 /2 , and Tc˜EF , like in the one-band model. In between Tins and Tc, the system displays a preformed pair behavior. In the model with one hole and one electron bands, Tc remains of order Tins, and both remain finite at EF=0 and of the order of E0. The preformed pair behavior still does exist in this model because Tc is numerically smaller than Tins. For both models, we reexpress Tins in terms of the fully renormalized two-particle scattering amplitude by extending to the two-band case (the method pioneered by Gorkov and Melik-Barkhudarov back in 1961). We apply our results for the model with a hole and an electron band to
Band gap and band offset of (GaIn)(PSb) lattice matched to InP
NASA Astrophysics Data System (ADS)
Köhler, F.; Böhm, G.; Meyer, R.; Amann, M.-C.
2005-07-01
Metastable (GaxIn1-x)(PySb1-y) layers were grown on (001) InP substrates by gas source molecular beam epitaxy. Low-temperature photoluminescence spectroscopy was applied to these heterostructures and revealed spatially indirect band-to-band recombination of electrons localized in the InP with holes in the (GaxIn1-x)(PySb1-y). In addition, samples with layer thicknesses larger than 100nm showed direct PL across the band gap of (GaxIn1-x)(PySb1-y). Band-gap energies and band offset energies of (GaxIn1-x)(PySb1-y) relative to InP were derived from these PL data. A strong bowing parameter was observed.
Vidal, Julien; Trani, Fabio; Bruneval, Fabien; Marques, Miguel A L; Botti, Silvana
2010-04-02
We use hybrid functionals and restricted self-consistent GW, state-of-the-art theoretical approaches for quasiparticle band structures, to study the electronic states of delafossite Cu(Al,In)O2, the first p-type and bipolar transparent conductive oxides. We show that a self-consistent GW approximation gives remarkably wider band gaps than all the other approaches used so far. Accounting for polaronic effects in the GW scheme we recover a very nice agreement with experiments. Furthermore, the modifications with respect to the Kohn-Sham bands are strongly k dependent, which makes questionable the common practice of using a scissor operator. Finally, our results support the view that the low energy structures found in optical experiments, and initially attributed to an indirect transition, are due to intrinsic defects in the samples.
Terra MODIS Band 27 Electronic Crosstalk Effect and Its Removal
NASA Technical Reports Server (NTRS)
Sun, Junqiang; Xiong, Xiaoxiong; Madhavan, Sriharsha; Wenny, Brian
2012-01-01
The MODerate-resolution Imaging Spectroradiometer (MODIS) is one of the primary instruments in the NASA Earth Observing System (EOS). The first MODIS instrument was launched in December, 1999 on-board the Terra spacecraft. MODIS has 36 bands, covering a wavelength range from 0.4 micron to 14.4 micron. MODIS band 27 (6.72 micron) is a water vapor band, which is designed to be insensitive to Earth surface features. In recent Earth View (EV) images of Terra band 27, surface feature contamination is clearly seen and striping has become very pronounced. In this paper, it is shown that band 27 is impacted by electronic crosstalk from bands 28-30. An algorithm using a linear approximation is developed to correct the crosstalk effect. The crosstalk coefficients are derived from Terra MODIS lunar observations. They show that the crosstalk is strongly detector dependent and the crosstalk pattern has changed dramatically since launch. The crosstalk contributions are positive to the instrument response of band 27 early in the mission but became negative and much larger in magnitude at later stages of the mission for most detectors of the band. The algorithm is applied to both Black Body (BB) calibration and MODIS L1B products. With the crosstalk effect removed, the calibration coefficients of Terra MODIS band 27 derived from the BB show that the detector differences become smaller. With the algorithm applied to MODIS L1B products, the Earth surface features are significantly removed and the striping is substantially reduced in the images of the band. The approach developed in this report for removal of the electronic crosstalk effect can be applied to other MODIS bands if similar crosstalk behaviors occur.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Pokutnyi, S. I., E-mail: pokutnyi-sergey@inbox.ru; Kulchin, Yu. N.; Dzyuba, V. P.
It is found that the binding energy of the ground state of an exciton formed from an electron and a hole spatially separated from each other (the hole is moving within a quantum dot, and the electron is localized above the spherical (quantum dot)–(insulating matrix) interface) in a nanosystem containing insulating Al{sub 2}O{sub 3} quantum dots is substantially increased (by nearly two orders of magnitude) compared to the exciton binding energy in an Al{sub 2}O{sub 3} single crystal. It is established that, in the band gap of an Al{sub 2}O{sub 3} nanoparticle, a band of exciton states (formed from spatiallymore » separated electrons and holes) appears. It is shown that there exists the possibility of experimentally detecting the ground and excited exciton states in the band gap of Al{sub 2}O{sub 3} nanoparticles at room temperature from the absorption spectrum of the nanosystem.« less
NASA Astrophysics Data System (ADS)
Mohammadpour, Raheleh
2017-12-01
Despite the wide application ranges of TiO2, the precise explanation of the charge transport dynamic through a mixed crystal phase of this semiconductor has remained elusive. Here, in this research, mixed-phase TiO2 nanotube arrays (TNTAs) consisting of anatase and 0-15% rutile phases has been formed through various annealing processes and employed as a photoelectrode of a photovoltaic cell. Wide ranges of optoelectronic experiments have been employed to explore the band alignment position, as well as the depth and density of trap states in TNTAs. Short circuit potential, as well as open circuit potential measurements specified that the band alignment of more than 0.2 eV exists between the anatase and rutile phase Fermi levels, with a higher electron affinity for anatase; this can result in a potential barrier in crystallite interfaces and the deterioration of electron mobility through mixed phase structures. Moreover, a higher density of shallow localized trap states below the conduction band with more depth (133 meV in anatase to 247 meV in 15% rutile phase) and also deep oxygen vacancy traps have been explored upon introducing the rutile phase. Based on our results, employing TiO2 nanotubes as just the electron transport medium in mixed crystalline phases can deteriorate the charge transport mechanism, however, in photocatalytic applications when both electrons and holes are present, a robust charge separation in crystalline anatase/rutile interphases will result in better performances.
NASA Astrophysics Data System (ADS)
Gingell, M.; Mason, N. J.; Walker, I. C.; Marston, G.; Zhao, H.; Siggel, M. R. F.
1999-06-01
Absolute optical (VUV) absorption cross sections for cyclopropane have been measured from 5.0 to 11.2 and 20-40 eV using synchrotron radiation. Also, electron energy-loss (EEL) spectra have been obtained using incident electrons of (a) 150 eV energy scattered through small angles (energy loss 5.0-15 eV) and (b) near-threshold energies scattered through large angles (energy loss 0-10.5 eV). Taken together these confirm that the low-lying excited electronic states of cyclopropane are of Rydberg type and, although spectral bands are diffuse, a known Rydberg series has been extended. Recent computations (Galasso V 1996 Chem. Phys. 206 289) appear to give a good account of the experimental spectrum from threshold to about 11 eV, but these must be extended if valence-excited states are to be characterized. Particular attention has been directed at the evaluation of absolute optical cross sections. These are now believed to be established over the energy ranges 5-15 and 20-40 eV. In the gap region (15-20 eV) second-order radiation may affect the optical measurements. From consideration of second-order effects, and comparison of the present studies with earlier measurements, we propose a best-estimate cross section in this energy region also.
NASA Astrophysics Data System (ADS)
Menzel, Dorothee; Mews, Mathias; Rech, Bernd; Korte, Lars
2018-01-01
The electronic structure of thermally co-evaporated indium-tungsten-oxide films is investigated. The stoichiometry is varied from pure tungsten oxide to pure indium oxide, and the band alignment at the indium-tungsten-oxide/crystalline silicon heterointerface is monitored. Using in-system photoelectron spectroscopy, optical spectroscopy, and surface photovoltage measurements, we show that the work function of indium-tungsten-oxide continuously decreases from 6.3 eV for tungsten oxide to 4.3 eV for indium oxide, with a concomitant decrease in the band bending at the hetero interface to crystalline silicon than indium oxide.
Size Reduction of Hamiltonian Matrix for Large-Scale Energy Band Calculations Using Plane Wave Bases
NASA Astrophysics Data System (ADS)
Morifuji, Masato
2018-01-01
We present a method of reducing the size of a Hamiltonian matrix used in calculations of electronic states. In the electronic states calculations using plane wave basis functions, a large number of plane waves are often required to obtain precise results. Even using state-of-the-art techniques, the Hamiltonian matrix often becomes very large. The large computational time and memory necessary for diagonalization limit the widespread use of band calculations. We show a procedure of deriving a reduced Hamiltonian constructed using a small number of low-energy bases by renormalizing high-energy bases. We demonstrate numerically that the significant speedup of eigenstates evaluation is achieved without losing accuracy.
Observations of Multi-band Structures in Double Star TC-1 PEACE Electron and HIA Ion Data
NASA Astrophysics Data System (ADS)
Mohan Narasimhan, K.; Fazakerley, A. N.; Grimald, S.; Dandouras, I. S.; Mihaljcic, B.; Kistler, L. M.; Owen, C. J.
2015-12-01
Several authors have reported inner magnetosphere observations of proton distributions confined to narrow energy bands in the range 1 - 25 keV (Smith and Hoffman (1974), etc). These structures have been described as "nose structures", with reference to their appearance in energy-time spectrograms and are also known as "bands" if they occur for extended periods of time. Multi-nose structures have been observed if 2 or more noses appear at the same time (Vallat et al., 2007). Gaps between "noses" (or "bands") have been explained in terms of the competing corotation, convection and magnetic gradient drifts. Charge exchange losses in slow drift paths for steady state scenarios and the role of substorm injections have also been considered (Li et al., 2000; Ebihara et al., 2004). We analyse observations of electron and ion multi-band structures frequently seen in Double-Star TC1 PEACE and HIA data. We present results from statistical surveys conducted using data from the duration of the mission. Furthermore, using a combination of both statistics and simulations, we test previous theories as to possible formation mechanisms and explore other possible explanations.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Jolley, Greg; Dehdashti Akhavan, Nima; Umana-Membreno, Gilberto
An electron transfer quantum well infrared photodetector (QWIP) consisting of repeating units of two coupled quantum wells (QWs) is capable of exhibiting a two color voltage dependent spectral response. However, significant electron transfer between the coupled QWs is required for spectral tuning, which may require the application of relatively high electric fields. Also, the band structure of coupled quantum wells is more complicated in comparison to a regular quantum well and, therefore, it is not always obvious if an electron transfer QWIP can be designed such that it meets specific performance characteristics. This paper presents a feasibility study of themore » electron transfer QWIP and its suitability for spectral tuning. Self consistent calculations have been performed of the bandstructure and the electric field that results from electron population within the quantum wells, from which the optical characteristics have been obtained. The band structure, spectral response, and the resonant final state energy locations have been compared with standard QWIPs. It is shown that spectral tuning in the long-wave infrared band can be achieved over a wide wavelength range of several microns while maintaining a relatively narrow spectral response FWHM. However, the total absorption strength is more limited in comparison to a standard QWIP, since the higher QW doping densities require much higher electric fields for electron transfer.« less
Zhang, Ning; Chen, Chen; Mei, Zongwei; Liu, Xiaohe; Qu, Xiaolei; Li, Yunxiang; Li, Siqi; Qi, Weihong; Zhang, Yuanjian; Ye, Jinhua; Roy, Vellaisamy A L; Ma, Renzhi
2016-04-27
Exploring surface-exposed highly active crystal facets for photocatalytic oxidations is promising in utilizing monoclinic WO3 semiconductor. However, the previously reported highly active facets for monoclinic WO3 were mainly toward enhancing photocatalytic reductions. Here we report that the WO3 with {100} facet orientation and tuned surface electronic band structure can effectively enhance photocatalytic oxidation properties. The {100} faceted WO3 single crystals are synthesized via a facile hydrothermal method. The UV-visible diffuse reflectance, X-ray photoelectron spectroscopy valence band spectra, and photoelectrochemical measurements suggest that the {100} faceted WO3 has a much higher energy level of valence band maximum compared with the normal WO3 crystals without preferred orientation of the crystal face. The density functional theory calculations reveal that the shift of O 2p and W 5d states in {100} face induce a unique band structure. In comparison with the normal WO3, the {100} faceted WO3 exhibits an O2 evolution rate about 5.1 times in water splitting, and also shows an acetone evolution rate of 4.2 times as well as CO2 evolution rate of 3.8 times in gaseous degradation of 2-propanol. This study demonstrates an efficient crystal face engineering route to tune the surface electronic band structure for enhanced photocatalytic oxidations.
NASA Astrophysics Data System (ADS)
Mohapatra, Shubhajyoti; Bhandari, Churna; Satpathy, Sashi; Singh, Avinash
2018-04-01
Effects of the structural distortion associated with the OsO6 octahedral rotation and tilting on the electronic band structure and magnetic anisotropy energy for the 5 d3 compound NaOsO3 are investigated using the density functional theory (DFT) and within a three-orbital model. Comparison of the essential features of the DFT band structures with the three-orbital model for both the undistorted and distorted structures provides insight into the orbital and directional asymmetry in the electron hopping terms resulting from the structural distortion. The orbital mixing terms obtained in the transformed hopping Hamiltonian resulting from the octahedral rotations are shown to account for the fine features in the DFT band structure. Staggered magnetization and the magnetic character of states near the Fermi energy indicate weak coupling behavior.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Pradal, F.; Gout, C.
1963-02-01
The energy loss of a 30-kev electron beam in films of LiF, LiCl, and LiBr were analyzed with a magnetic spectrograph. For LiF, the results are compared to the absorption curve in the ultraviolet. The rays observed seem due to the excitation of valence band electrons of the 2s band of F/sup -/ and the 1s band of Li/sup +/. In some cases, energy losses less than 10 ev were observed, which seems connected to the presence of color centers. (tr-auth)
Electronic band structure study of colossal magnetoresistance in Tl 2Mn 2O 7
NASA Astrophysics Data System (ADS)
Seo, D.-K.; Whangbo, M.-H.; Subramanian, M. A.
1997-02-01
The electronic structure of Tl 2Mn 2O 7 was examined by performing tight binding band calculations. The overlap between the Mn t 2g- and Tl 6 s-block bands results in a partial filling of the Tl 6 s-block bands. The associated Fermi surface consists of 12 cigar-shape electron pockets with each electron pocket about {1}/{1000} of the first Brillouin zone in size. The Tl 6 s-block bands have orbital contributions from the Mn atoms, and the carrier density is very low. These are important for the occurrence of a colossal magnetoresistance in Tl 2Mn 2O 7.
From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach.
Baerends, E J
2017-06-21
It is often stated that the Kohn-Sham occupied-unoccupied gap in both molecules and solids is "wrong". We argue that this is not a correct statement. The KS theory does not allow to interpret the exact KS HOMO-LUMO gap as the fundamental gap (difference (I - A) of electron affinity (A) and ionization energy (I), twice the chemical hardness), from which it indeed differs, strongly in molecules and moderately in solids. The exact Kohn-Sham HOMO-LUMO gap in molecules is much below the fundamental gap and very close to the much smaller optical gap (first excitation energy), and LDA/GGA yield very similar gaps. In solids the situation is different: the excitation energy to delocalized excited states and the fundamental gap (I - A) are very similar, not so disparate as in molecules. Again the Kohn-Sham and LDA/GGA band gaps do not represent (I - A) but are significantly smaller. However, the special properties of an extended system like a solid make it very easy to calculate the fundamental gap from the ground state (neutral system) band structure calculations entirely within a density functional framework. The correction Δ from the KS gap to the fundamental gap originates from the response part v resp of the exchange-correlation potential and can be calculated very simply using an approximation to v resp . This affords a calculation of the fundamental gap at the same level of accuracy as other properties of crystals at little extra cost beyond the ground state bandstructure calculation. The method is based on integer electron systems, fractional electron systems (an ensemble of N- and (N + 1)-electron systems) and the derivative discontinuity are not invoked.
Pathways of energy transfer in LHCII revealed by room-temperature 2D electronic spectroscopy.
Wells, Kym L; Lambrev, Petar H; Zhang, Zhengyang; Garab, Gyözö; Tan, Howe-Siang
2014-06-21
We present here the first room-temperature 2D electronic spectroscopy study of energy transfer in the plant light-harvesting complex II, LHCII. Two-dimensional electronic spectroscopy has been used to study energy transfer dynamics in LHCII trimers from the chlorophyll b Qy band to the chlorophyll a Qy band. Observing cross-peak regions corresponding to couplings between different excitonic states reveals partially resolved fine structure at the exciton level that cannot be isolated by pump-probe or linear spectroscopy measurements alone. Global analysis of the data has been performed to identify the pathways and time constants of energy transfer. The measured waiting time (Tw) dependent 2D spectra are found to be composed of 2D decay-associated spectra with three timescales (0.3 ps, 2.3 ps and >20 ps). Direct and multistep cascading pathways from the high-energy chlorophyll b states to the lowest-energy chlorophyll a states have been resolved occurring on time scales of hundreds of femtoseconds to picoseconds.
Influence of electronic band topology on phonon properties in Dirac materials
NASA Astrophysics Data System (ADS)
Garate, Ion; Saha, Kush; Légaré, Katherine
2015-03-01
In Dirac materials, the interaction between electrons and long-wavelength phonons has been shown to induce and stabilize topological insulation [1-2]. Here report on a theoretical study of the converse effect, namely the influence of band topology on phonon properties. We calculate how electron-phonon interactions change the bulk phonon dispersion as a function of pressure and temperature, in both trivial and topological phases. We find that (i) topological insulators are more prone to lattice instabilities than trivial insulators, and (ii) Raman and neutron scattering measurements can be used to determine the electronic band topology. Research funded by Canada's NSERC and Québec's RQMP.
Quantitative analysis on electric dipole energy in Rashba band splitting.
Hong, Jisook; Rhim, Jun-Won; Kim, Changyoung; Ryong Park, Seung; Hoon Shim, Ji
2015-09-01
We report on quantitative comparison between the electric dipole energy and the Rashba band splitting in model systems of Bi and Sb triangular monolayers under a perpendicular electric field. We used both first-principles and tight binding calculations on p-orbitals with spin-orbit coupling. First-principles calculation shows Rashba band splitting in both systems. It also shows asymmetric charge distributions in the Rashba split bands which are induced by the orbital angular momentum. We calculated the electric dipole energies from coupling of the asymmetric charge distribution and external electric field, and compared it to the Rashba splitting. Remarkably, the total split energy is found to come mostly from the difference in the electric dipole energy for both Bi and Sb systems. A perturbative approach for long wave length limit starting from tight binding calculation also supports that the Rashba band splitting originates mostly from the electric dipole energy difference in the strong atomic spin-orbit coupling regime.
Quantitative analysis on electric dipole energy in Rashba band splitting
Hong, Jisook; Rhim, Jun-Won; Kim, Changyoung; Ryong Park, Seung; Hoon Shim, Ji
2015-01-01
We report on quantitative comparison between the electric dipole energy and the Rashba band splitting in model systems of Bi and Sb triangular monolayers under a perpendicular electric field. We used both first-principles and tight binding calculations on p-orbitals with spin-orbit coupling. First-principles calculation shows Rashba band splitting in both systems. It also shows asymmetric charge distributions in the Rashba split bands which are induced by the orbital angular momentum. We calculated the electric dipole energies from coupling of the asymmetric charge distribution and external electric field, and compared it to the Rashba splitting. Remarkably, the total split energy is found to come mostly from the difference in the electric dipole energy for both Bi and Sb systems. A perturbative approach for long wave length limit starting from tight binding calculation also supports that the Rashba band splitting originates mostly from the electric dipole energy difference in the strong atomic spin-orbit coupling regime. PMID:26323493
Effect of Γ-X band mixing on the donor binding energy in a Quantum Wire
NASA Astrophysics Data System (ADS)
Vijaya Shanthi, R.; Jayakumar, K.; Nithiananthi, P.
2015-02-01
To invoke the technological applications of heterostructure semiconductors like Quantum Well (QW), Quantum Well Wire (QWW) and Quantum Dot (QD), it is important to understand the property of impurity energy which is responsible for the peculiar electronic & optical behavior of the Low Dimensional Semiconductor Systems (LDSS). Application of hydrostatic pressure P>35kbar drastically alters the band offsets leading to the crossover of Γ band of the well & X band of the barrier resulting in an indirect transition of the carrier and this effect has been studied experimentally and theoretically in a QW structure. In this paper, we have investigated the effect of Γ-X band mixing due to the application of hydrostatic pressure in a GaAs/AlxGa1-xAs QWW system. The results are presented and discussed for various widths of the wire.
NASA Astrophysics Data System (ADS)
Yamamoto, Taishi; Taoka, Noriyuki; Ohta, Akio; Truyen, Nguyen Xuan; Yamada, Hisashi; Takahashi, Tokio; Ikeda, Mitsuhisa; Makihara, Katsunori; Nakatsuka, Osamu; Shimizu, Mitsuaki; Miyazaki, Seiichi
2018-06-01
The energy band structure of a Ga-oxide/GaN structure formed by remote oxygen plasma exposure and the electrical interface properties of the GaN metal–oxide–semiconductor (MOS) capacitors with the SiO2/Ga-oxide/GaN structures with postdeposition annealing (PDA) at various temperatures have been investigated. Reflection high-energy electron diffraction and X-ray photoelectron spectroscopy clarified that the formed Ga-oxide layer is neither a single nor polycrystalline phase with high crystallinity. We found that the energy band offsets at the conduction band minimum and at the valence band maximum between the Ga-oxide layer and the GaN surface were 0.4 and 1.2 ± 0.2 eV, respectively. Furthermore, capacitance–voltage (C–V) characteristics revealed that the interface trap density (D it) is lower than the evaluation limit of Terman method without depending on the PDA temperatures, and that the SiO2/Ga-oxide stack can work as a protection layer to maintain the low D it, avoiding the significant decomposition of GaN at the high PDA temperature of 800 °C.
Combined analysis of energy band diagram and equivalent circuit on nanocrystal solid
DOE Office of Scientific and Technical Information (OSTI.GOV)
Kano, Shinya, E-mail: kano@eedept.kobe-u.ac.jp, E-mail: fujii@eedept.kobe-u.ac.jp; Sasaki, Masato; Fujii, Minoru, E-mail: kano@eedept.kobe-u.ac.jp, E-mail: fujii@eedept.kobe-u.ac.jp
We investigate a combined analysis of an energy band diagram and an equivalent circuit on nanocrystal (NC) solids. We prepared a flat silicon-NC solid in order to carry out the analysis. An energy band diagram of a NC solid is determined from DC transport properties. Current-voltage characteristics, photocurrent measurements, and conductive atomic force microscopy images indicate that a tunneling transport through a NC solid is dominant. Impedance spectroscopy gives an equivalent circuit: a series of parallel resistor-capacitors corresponding to NC/metal and NC/NC interfaces. The equivalent circuit also provides an evidence that the NC/NC interface mainly dominates the carrier transport throughmore » NC solids. Tunneling barriers inside a NC solid can be taken into account in a combined capacitance. Evaluated circuit parameters coincide with simple geometrical models of capacitances. As a result, impedance spectroscopy is also a useful technique to analyze semiconductor NC solids as well as usual DC transport. The analyses provide indispensable information to implement NC solids into actual electronic devices.« less
Electron band bending of polar, semipolar and non-polar GaN surfaces
DOE Office of Scientific and Technical Information (OSTI.GOV)
Bartoš, I.; Romanyuk, O., E-mail: romanyuk@fzu.cz; Houdkova, J.
2016-03-14
The magnitudes of the surface band bending have been determined by X-ray photoelectron spectroscopy for polar, semipolar, and non-polar surfaces of wurtzite GaN crystals. All surfaces have been prepared from crystalline GaN samples grown by the hydride-vapour phase epitaxy and separated from sapphire substrates. The Ga 3d core level peak shifts have been used for band bending determination. Small band bending magnitudes and also relatively small difference between the band bendings of the surfaces with opposite polarity have been found. These results point to the presence of electron surface states of different amounts and types on surfaces of different polaritymore » and confirm the important role of the electron surface states in compensation of the bound surface polarity charges in wurtzite GaN crystals.« less
Modification of electronic properties of graphene by using low-energy K{sup +} ions
DOE Office of Scientific and Technical Information (OSTI.GOV)
Kim, Jingul; Lee, Paengro; Ryu, Mintae
2016-05-02
Despite its superb electronic properties, the semi-metallic nature of graphene with no band gap (E{sub g}) at the Dirac point has been a stumbling block for its industrial application. We report an improved means of producing a tunable band gap over other schemes by doping low energy (10 eV) potassium ions (K{sup +}) on single layer graphene formed on 6H-SiC(0001) surface, where the noble Dirac nature of the π-band remains almost unaltered. The changes in the π-band induced by K{sup +} ions reveal that the band gap increases gradually with increasing dose (θ) of the ions up to E{sub g} = 0.65 eV atmore » θ = 1.10 monolayers, demonstrating the tunable character of the band gap. Our core level data for C 1s, Si 2p, and K 2p suggest that the K{sup +}-induced asymmetry in charge distribution among carbon atoms drives the opening of band gap, which is in sharp contrast with no band gap when neutral K atoms are adsorbed on graphene. This tunable K{sup +}-induced band gap in graphene illustrates its potential application in graphene-based nano-electronics.« less
Baillie, Devin; St Aubin, J; Fallone, B G; Steciw, S
2013-04-01
To use a finite-element method (FEM) model to study the feasibility of producing a short s-band (2.9985 GHz) waveguide capable of producing x-rays energies up to 10 MV, for applications in a linac-MR, as well as conventional radiotherapy. An existing waveguide FEM model developed by the authors' group is used to simulate replacing the magnetron power source with a klystron. Peak fields within the waveguide are compared with a published experimental threshold for electric breakdown. The RF fields in the first accelerating cavity are scaled, approximating the effect of modifications to the first coupling cavity. Electron trajectories are calculated within the RF fields, and the energy spectrum, beam current, and focal spot of the electron beam are analyzed. One electron spectrum is selected for Monte Carlo simulations and the resulting PDD compared to measurement. When the first cavity fields are scaled by a factor of 0.475, the peak magnitude of the electric fields within the waveguide are calculated to be 223.1 MV∕m, 29% lower than the published threshold for breakdown at this operating frequency. Maximum electron energy increased from 6.2 to 10.4 MeV, and beam current increased from 134 to 170 mA. The focal spot FWHM is decreased slightly from 0.07 to 0.05 mm, and the width of the energy spectrum increased slightly from 0.44 to 0.70 MeV. Monte Carlo results show dmax is at 2.15 cm for a 10 × 10 cm(2) field, compared with 2.3 cm for a Varian 10 MV linac, while the penumbral widths are 4.8 and 5.6 mm, respectively. The authors' simulation results show that a short, high-energy, s-band accelerator is feasible and electric breakdown is not expected to interfere with operation at these field strengths. With minor modifications to the first coupling cavity, all electron beam parameters are improved.
Electron-phonon relaxation and excited electron distribution in gallium nitride
DOE Office of Scientific and Technical Information (OSTI.GOV)
Zhukov, V. P.; Donostia International Physics Center; Tyuterev, V. G., E-mail: valtyut00@mail.ru
2016-08-28
We develop a theory of energy relaxation in semiconductors and insulators highly excited by the long-acting external irradiation. We derive the equation for the non-equilibrium distribution function of excited electrons. The solution for this function breaks up into the sum of two contributions. The low-energy contribution is concentrated in a narrow range near the bottom of the conduction band. It has the typical form of a Fermi distribution with an effective temperature and chemical potential. The effective temperature and chemical potential in this low-energy term are determined by the intensity of carriers' generation, the speed of electron-phonon relaxation, rates ofmore » inter-band recombination, and electron capture on the defects. In addition, there is a substantial high-energy correction. This high-energy “tail” largely covers the conduction band. The shape of the high-energy “tail” strongly depends on the rate of electron-phonon relaxation but does not depend on the rates of recombination and trapping. We apply the theory to the calculation of a non-equilibrium distribution of electrons in an irradiated GaN. Probabilities of optical excitations from the valence to conduction band and electron-phonon coupling probabilities in GaN were calculated by the density functional perturbation theory. Our calculation of both parts of distribution function in gallium nitride shows that when the speed of the electron-phonon scattering is comparable with the rate of recombination and trapping then the contribution of the non-Fermi “tail” is comparable with that of the low-energy Fermi-like component. So the high-energy contribution can essentially affect the charge transport in the irradiated and highly doped semiconductors.« less
NASA Astrophysics Data System (ADS)
Hoi, Bui Dinh; Yarmohammadi, Mohsen; Kazzaz, Houshang Araghi
2017-10-01
We studied how the strain, induced exchange field and extrinsic Rashba spin-orbit coupling (RSOC) enhance the electronic band structure (EBS) and electronic heat capacity (EHC) of ferromagnetic silicene in presence of external electric field (EF) by using the Kane-Mele Hamiltonian, Dirac cone approximation and the Green's function approach. Particular attention is paid to investigate the EHC of spin-up and spin-down bands at Dirac K and K‧ points. We have varied the EF, strain, exchange field and RSOC to tune the energy of inter-band transitions and consequently EHC, leading to very promising features for future applications. Evaluation of EF exhibits three phases: Topological insulator (TI), valley-spin polarized metal (VSPM) and band insulator (BI) at given aforementioned parameters. As a new finding, we have found a quantum anomalous Hall phase in BI regime at strong RSOCs. Interestingly, the effective mass of carriers changes with strain, resulting in EHC behaviors. Here, exchange field has the same behavior with EF. Finally, we have confirmed the reported and expected symmetry results for both Dirac points and spins with the study of valley-dependent EHC.
Design of an Electronic Chest-Band
NASA Astrophysics Data System (ADS)
Atakan, R.; Acikgoz Tufan, H.; Baskan, H.; Eryuruk, S. H.; Akalin, N.; Kose, H.; Li, Y.; Kursun Bahadir, S.; Kalaoglu, F.
2017-10-01
In this study, an electronic chest strap prototype was designed for measuring fitness level, performance optimization, mobility and fall detection. Knitting technology is used for production by using highly elastic nylon yarn. In order to evaluate comfort performance of the garment, yarn strength and elongation, air permeability, moisture management and FAST tests (Fabric Assurance Fabric Testing) were carried out, respectively. After testing of textile part of the chest band, IMU sensors were integrated onto the garment by means of conductive yarns. Electrical conductivity of the circuit was also assessed at the end. Results indicated that the weight and the thickness of the product are relatively high for sports uses and it has a negative impact on comfort properties. However, it is highly stretchable and moisture management properties are still in acceptable values. From the perspective of possible application areas, developed smart chest band in this research could be used in sports facilities as well as health care applications for elderly and disabled people.
Band-Gap and Band-Edge Engineering of Multicomponent Garnet Scintillators from First Principles
NASA Astrophysics Data System (ADS)
Yadav, Satyesh K.; Uberuaga, Blas P.; Nikl, Martin; Jiang, Chao; Stanek, Christopher R.
2015-11-01
Complex doping schemes in R3 Al5 O12 (where R is the rare-earth element) garnet compounds have recently led to pronounced improvements in scintillator performance. Specifically, by admixing lutetium and yttrium aluminate garnets with gallium and gadolinium, the band gap is altered in a manner that facilitates the removal of deleterious electron trapping associated with cation antisite defects. Here, we expand upon this initial work to systematically investigate the effect of substitutional admixing on the energy levels of band edges. Density-functional theory and hybrid density-functional theory (HDFT) are used to survey potential admixing candidates that modify either the conduction-band minimum (CBM) or valence-band maximum (VBM). We consider two sets of compositions based on Lu3 B5O12 where B is Al, Ga, In, As, and Sb, and R3Al5 O12 , where R is Lu, Gd, Dy, and Er. We find that admixing with various R cations does not appreciably affect the band gap or band edges. In contrast, substituting Al with cations of dissimilar ionic radii has a profound impact on the band structure. We further show that certain dopants can be used to selectively modify only the CBM or the VBM. Specifically, Ga and In decrease the band gap by lowering the CBM, while As and Sb decrease the band gap by raising the VBM, the relative change in band gap is quantitatively validated by HDFT. These results demonstrate a powerful approach to quickly screen the impact of dopants on the electronic structure of scintillator compounds, identifying those dopants which alter the band edges in very specific ways to eliminate both electron and hole traps responsible for performance limitations. This approach should be broadly applicable for the optimization of electronic and optical performance for a wide range of compounds by tuning the VBM and CBM.
Zu, Fengshuo; Amsalem, Patrick; Ralaiarisoa, Maryline; Schultz, Thorsten; Schlesinger, Raphael; Koch, Norbert
2017-11-29
Substantial variations in the electronic structure and thus possibly conflicting energetics at interfaces between hybrid perovskites and charge transport layers in solar cells have been reported by the research community. In an attempt to unravel the origin of these variations and enable reliable device design, we demonstrate that donor-like surface states stemming from reduced lead (Pb 0 ) directly impact the energy level alignment at perovskite (CH 3 NH 3 PbI 3-x Cl x ) and molecular electron acceptor layer interfaces using photoelectron spectroscopy. When forming the interfaces, it is found that electron transfer from surface states to acceptor molecules occurs, leading to a strong decrease in the density of ionized surface states. As a consequence, for perovskite samples with low surface state density, the initial band bending at the pristine perovskite surface can be flattened upon interface formation. In contrast, for perovskites with a high surface state density, the Fermi level is strongly pinned at the conduction band edge, and only minor changes in surface band bending are observed upon acceptor deposition. Consequently, depending on the initial perovskite surface state density, very different interface energy level alignment situations (variations over 0.5 eV) are demonstrated and rationalized. Our findings help explain the rather dissimilar reported energy levels at interfaces with perovskites, refining our understanding of the operating principles in devices comprising this material.
Nonadiabatic dynamics of electron scattering from adsorbates in surface bands
NASA Astrophysics Data System (ADS)
Gumhalter, Branko; Šiber, Antonio; Buljan, Hrvoje; Fauster, Thomas
2008-10-01
We present a comparative study of nonadiabatic dynamics of electron scattering in quasi-two-dimensional surface band which is induced by the long-range component of the interactions with a random array of adsorbates. Using three complementary model descriptions of intraband spatiotemporal propagation of quasiparticles that go beyond the single-adsorbate scattering approach we are able to identify distinct subsequent regimes of evolution of an electron following its promotion into an unoccupied band state: (i) early quadratic or ballistic decay of the initial-state survival probability within the Heisenberg uncertainty window, (ii) preasymptotic exponential decay governed by the self-consistent Fermi golden rule scattering rate, and (iii) asymptotic decay described by a combined inverse power-law and logarithmic behavior. The developed models are applied to discuss the dynamics of intraband adsorbate-induced scattering of hot electrons excited into the n=1 image-potential band on Cu(100) surface during the first stage of a two-photon photoemission process. Estimates of crossovers between the distinct evolution regimes enable assessments of the lifespan of a standard quasiparticle behavior and thereby of the range of applicability of the widely used Fermi golden rule and optical Bloch equations approach for description of adsorbate-induced quasiparticle decay and dephasing in ultrafast experiments.
Ahner, Johannes; Nowotny, Jürgen; Schubert, Ulrich S.; Hager, Martin D.
2017-01-01
Abstract The synthesis and characterization of a novel 2,5-diketopyrrolo[3,4-c]pyrrole(DPP)-based accepting building block with the scheme DPP-neutral small linker-DPP (Bi-DPP) is presented, which was utilized as electron accepting moiety for low band gap π-conjugated donor–acceptor copolymers as well as for a donor–acceptor small molecule. The electron accepting moiety Bi-DPP was prepared via a novel synthetic pathway by building up two DPP moieties step by step simultaneously starting from a neutral phenyl core unit. Characterization of the synthesized oligomeric and polymeric materials via cyclic voltammetry afford LUMO energy levels from −3.49 to −3.59 eV as well as HOMO energy levels from −5.07 to −5.34 eV resulting in low energy band gaps from 1.52 to 1.81 eV. Spin coating of the prepared donor–acceptor oligomers/polymers resulted in well-defined films. Moreover, UV–vis measurements of the investigated donor–acceptor systems showed a broad absorption over the whole visible region. It is demonstrated that Bi-DPP as an electron accepting moiety in donor–acceptor systems offer potential properties for organic solar cell devices. PMID:29491794
NASA Astrophysics Data System (ADS)
Jang, Jaewoong; Yamamoto, Masashi; Uesaka, Mitsuru
2017-10-01
The most frequently used radionuclide in diagnostic nuclear medicine, 99mTc, is generally obtained by the decay of its parent radionuclide, 99Mo. Recently, concerns have been raised over shortages of 99Mo/99mTc, owing to aging of the research reactors which have been supplying practically all of the global demand for 99Mo in a centralized fashion. In an effort to prevent such 99Mo/99mTc supply disruption and, furthermore, to ameliorate the underlying instability of the centralized 99Mo/99mTc supply chain, we designed an X -band electron linear accelerator which can be distributed over multiple regions, whereby 99Mo/99mTc can be supplied with improved accessibility. The electron beam energy was designed to be 35 MeV, at which an average beam power of 9.1 kW was calculated by the following beam dynamics analysis. Subsequent radioactivity modeling suggests that 11 of the designed electron linear accelerators can realize self-sufficiency of 99Mo/99mTc in Japan.
Band offset and electron affinity of MBE-grown SnSe2
NASA Astrophysics Data System (ADS)
Zhang, Qin; Li, Mingda Oscar; Lochocki, Edward B.; Vishwanath, Suresh; Liu, Xinyu; Yan, Rusen; Lien, Huai-Hsun; Dobrowolska, Malgorzata; Furdyna, Jacek; Shen, Kyle M.; Cheng, Guangjun; Hight Walker, Angela R.; Gundlach, David J.; Xing, Huili G.; Nguyen, N. V.
2018-01-01
SnSe2 is currently considered a potential two-dimensional material that can form a near-broken gap heterojunction in a tunnel field-effect transistor due to its large electron affinity which is experimentally confirmed in this letter. With the results from internal photoemission and angle-resolved photoemission spectroscopy performed on Al/Al2O3/SnSe2/GaAs and SnSe2/GaAs test structures where SnSe2 is grown on GaAs by molecular beam epitaxy, we ascertain a (5.2 ± 0.1) eV electron affinity of SnSe2. The band offset from the SnSe2 Fermi level to the Al2O3 conduction band minimum is found to be (3.3 ± 0.05) eV and SnSe2 is seen to have a high level of intrinsic electron (n-type) doping with the Fermi level positioned at about 0.2 eV above its conduction band minimum. It is concluded that the electron affinity of SnSe2 is larger than that of most semiconductors and can be combined with other appropriate semiconductors to form near broken-gap heterojunctions for the tunnel field-effect transistor that can potentially achieve high on-currents.
Understanding band gaps of solids in generalized Kohn-Sham theory.
Perdew, John P; Yang, Weitao; Burke, Kieron; Yang, Zenghui; Gross, Eberhard K U; Scheffler, Matthias; Scuseria, Gustavo E; Henderson, Thomas M; Zhang, Igor Ying; Ruzsinszky, Adrienn; Peng, Haowei; Sun, Jianwei; Trushin, Egor; Görling, Andreas
2017-03-14
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn-Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added. Our theorem explains how GKS band gaps from metageneralized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential. The theorem also follows from earlier work. The band edges in the GKS one-electron spectrum are also related to measurable energies. A linear chain of hydrogen molecules, solid aluminum arsenide, and solid argon provide numerical illustrations.
Understanding band gaps of solids in generalized Kohn–Sham theory
Perdew, John P.; Yang, Weitao; Burke, Kieron; Yang, Zenghui; Gross, Eberhard K. U.; Scheffler, Matthias; Scuseria, Gustavo E.; Henderson, Thomas M.; Zhang, Igor Ying; Ruzsinszky, Adrienn; Peng, Haowei; Sun, Jianwei; Trushin, Egor; Görling, Andreas
2017-01-01
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn–Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added. Our theorem explains how GKS band gaps from metageneralized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential. The theorem also follows from earlier work. The band edges in the GKS one-electron spectrum are also related to measurable energies. A linear chain of hydrogen molecules, solid aluminum arsenide, and solid argon provide numerical illustrations. PMID:28265085
Quasiparticle energy bands and Fermi surfaces of monolayer NbSe2
NASA Astrophysics Data System (ADS)
Kim, Sejoong; Son, Young-Woo
2017-10-01
A quasiparticle band structure of a single layer 2 H -NbSe2 is reported by using first-principles G W calculation. We show that a self-energy correction increases the width of a partially occupied band and alters its Fermi surface shape when comparing those using conventional mean-field calculation methods. Owing to a broken inversion symmetry in the trigonal prismatic single layer structure, the spin-orbit interaction is included and its impact on the Fermi surface and quasiparticle energy bands are discussed. We also calculate the doping dependent static susceptibilities from the band structures obtained by the mean-field calculation as well as G W calculation with and without spin-orbit interactions. A complete tight-binding model is constructed within the three-band third nearest neighbor hoppings and is shown to reproduce our G W quasiparticle energy bands and Fermi surface very well. Considering variations of the Fermi surface shapes depending on self-energy corrections and spin-orbit interactions, we discuss the formations of charge density wave (CDW) with different dielectric environments and their implications on recent controversial experimental results on CDW transition temperatures.
Band-like transport in highly crystalline graphene films from defective graphene oxides.
Negishi, R; Akabori, M; Ito, T; Watanabe, Y; Kobayashi, Y
2016-07-01
The electrical transport property of the reduced graphene oxide (rGO) thin-films synthesized from defective GO through thermal treatment in a reactive ethanol environment at high temperature above 1000 °C shows a band-like transport with small thermal activation energy (Ea~10 meV) that occurs during high carrier mobility (~210 cm(2)/Vs). Electrical and structural analysis using X-ray absorption fine structure, the valence band photo-electron, Raman spectra and transmission electron microscopy indicate that a high temperature process above 1000 °C in the ethanol environment leads to an extraordinary expansion of the conjugated π-electron system in rGO due to the efficient restoration of the graphitic structure. We reveal that Ea decreases with the increasing density of states near the Fermi level due to the expansion of the conjugated π-electron system in the rGO. This means that Ea corresponds to the energy gap between the top of the valence band and the bottom of the conduction band. The origin of the band-like transport can be explained by the carriers, which are more easily excited into the conduction band due to the decreasing energy gap with the expansion of the conjugated π-electron system in the rGO.
Band-like transport in highly crystalline graphene films from defective graphene oxides
NASA Astrophysics Data System (ADS)
Negishi, R.; Akabori, M.; Ito, T.; Watanabe, Y.; Kobayashi, Y.
2016-07-01
The electrical transport property of the reduced graphene oxide (rGO) thin-films synthesized from defective GO through thermal treatment in a reactive ethanol environment at high temperature above 1000 °C shows a band-like transport with small thermal activation energy (Ea~10 meV) that occurs during high carrier mobility (~210 cm2/Vs). Electrical and structural analysis using X-ray absorption fine structure, the valence band photo-electron, Raman spectra and transmission electron microscopy indicate that a high temperature process above 1000 °C in the ethanol environment leads to an extraordinary expansion of the conjugated π-electron system in rGO due to the efficient restoration of the graphitic structure. We reveal that Ea decreases with the increasing density of states near the Fermi level due to the expansion of the conjugated π-electron system in the rGO. This means that Ea corresponds to the energy gap between the top of the valence band and the bottom of the conduction band. The origin of the band-like transport can be explained by the carriers, which are more easily excited into the conduction band due to the decreasing energy gap with the expansion of the conjugated π-electron system in the rGO.
Energy bands and acceptor binding energies of GaN
NASA Astrophysics Data System (ADS)
Xia, Jian-Bai; Cheah, K. W.; Wang, Xiao-Liang; Sun, Dian-Zhao; Kong, Mei-Ying
1999-04-01
The energy bands of zinc-blende and wurtzite GaN are calculated with the empirical pseudopotential method, and the pseudopotential parameters for Ga and N atoms are given. The calculated energy bands are in agreement with those obtained by the ab initio method. The effective-mass theory for the semiconductors of wurtzite structure is established, and the effective-mass parameters of GaN for both structures are given. The binding energies of acceptor states are calculated by solving strictly the effective-mass equations. The binding energies of donor and acceptor are 24 and 142 meV for the zinc-blende structure, 20 and 131, and 97 meV for the wurtzite structure, respectively, which are consistent with recent experimental results. It is proposed that there are two kinds of acceptor in wurtzite GaN. One kind is the general acceptor such as C, which substitutes N, which satisfies the effective-mass theory. The other kind of acceptor includes Mg, Zn, Cd, etc., the binding energy of these acceptors is deviated from that given by the effective-mass theory. In this report, wurtzite GaN is grown by the molecular-beam epitaxy method, and the photoluminescence spectra were measured. Three main peaks are assigned to the donor-acceptor transitions from two kinds of acceptors. Some of the transitions were identified as coming from the cubic phase of GaN, which appears randomly within the predominantly hexagonal material.
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.
Modelling relativistic effects in momentum-resolved electron energy loss spectroscopy of graphene
NASA Astrophysics Data System (ADS)
Lyon, K.; Mowbray, D. J.; Miskovic, Z. L.
2018-02-01
We present an analytical model for the electron energy loss through a two-dimensional (2D) layer of graphene, fully taking into account relativistic effects. Using two different models for graphene's 2D conductivity, one a two-fluid hydrodynamic model with an added correction to account for the inter-band electron transitions near the Dirac point in undoped graphene, the other derived from ab initio plane-wave time-dependent density functional theory in the frequency domain (PW-TDDFT-ω) calculations applied on a graphene superlattice, we derive various different expressions for the probability density of energy and momentum transfer from the incident electron to graphene. To further compare with electron energy loss spectroscopy (EELS) experiments that use setups like scanning Transmission Electron Microscopy, we integrated our energy loss functions over a range of wavenumbers, and compared how the choice of range directly affects the shape, position, and relative heights of graphene's π → π* and σ → σ* transition peaks. Comparisons were made with experimental EELS data under different model inputs, revealing again the strong effect that the choice of wavenumber range has on the energy loss.
Modeling the free energy surfaces of electron transfer in condensed phases
NASA Astrophysics Data System (ADS)
Matyushov, Dmitry V.; Voth, Gregory A.
2000-10-01
We develop a three-parameter model of electron transfer (ET) in condensed phases based on the Hamiltonian of a two-state solute linearly coupled to a harmonic, classical solvent mode with different force constants in the initial and final states (a classical limit of the quantum Kubo-Toyozawa model). The exact analytical solution for the ET free energy surfaces demonstrates the following features: (i) the range of ET reaction coordinates is limited by a one-sided fluctuation band, (ii) the ET free energies are infinite outside the band, and (iii) the free energy surfaces are parabolic close to their minima and linear far from the minima positions. The model provides an analytical framework to map physical phenomena conflicting with the Marcus-Hush two-parameter model of ET. Nonlinear solvation, ET in polarizable charge-transfer complexes, and configurational flexibility of donor-acceptor complexes are successfully mapped onto the model. The present theory leads to a significant modification of the energy gap law for ET reactions.
NASA Astrophysics Data System (ADS)
Oleshko, V.; Volkov, V.; Gijbels, R.; Jacob, W.; Vargaftik, M.; Moiseev, I.; van Tendeloo, G.
1995-12-01
Combined structural and chemical characterization of cationic polynuclear palladium coordination compounds Pd561L60(OAc)180, where L=1,10-phenantroline or 2,2'-bipyridine has been carried out by high-resolution electron microscopy (HREM) and analytical electron microscopy methods including electron energy-loss spectroscopy (EELS), zero-loss electron spectroscopic imaging, and energy-dispersive X-ray spectroscopy (EDX). The cell structure of the cluster matter with almost completely uniform metal core size distributions centered around 2.3 ±0.5 nm was observed. Zero-loss energy filtering allowed to improve the image contrast and resolution. HREM images showed that most of the palladium clusters had a cubo-octahedral shape. Some of them had a distorted icosahedron structure exhibiting multiple twinning. The selected-area electron diffraction patterns confirmed the face centered cubic structure with lattice parameter close to that of metallic palladium. The energy-loss spectra of the populations of clusters contained several bands, which could be assigned to the delayed Pd M4, 5-edge at 362 eV, the Pd M3-edge at 533 eV and the Pd M2-edge at 561 eV, the NK-edge at about 400 eV, the O K-edge at 532 eV overlapping with the Pd M3-edge and the carbon C K-edge at 284 eV. Background subtraction was applied to reveal the exact positions and fine structure of low intensity elemental peaks. EELS evaluations have been confirmed by EDX. The recorded series of the Pd M-edges and the N K-edge in the spectra of the giant palladium clusters obviously were related to Pd-Pd- and Pd-ligand bonding.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Song, Zhi-Gang; State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083; Bose, Sumanta
The electronic band structure and optical gain of GaN{sub x}Bi{sub y}As{sub 1−x−y}/GaAs pyramidal quantum dots (QDs) are investigated using the 16-band k ⋅ p model with constant strain. The optical gain is calculated taking both homogeneous and inhomogeneous broadenings into consideration. The effective band gap falls as we increase the composition of nitrogen (N) and bismuth (Bi) and with an appropriate choice of composition we can tune the emission wavelength to span within 1.3 μm–1.55 μm, for device application in fiber technology. The extent of this red shift is more profound in QDs compared with bulk material due to quantum confinement. Othermore » factors affecting the emission characteristics include virtual crystal, strain profile, band anticrossing (BAC), and valence band anticrossing (VBAC). The strain profile has a profound impact on the electronic structure, specially the valence band of QDs, which can be determined using the composition distribution of wave functions. All these factors eventually affect the optical gain spectrum. With an increase in QD size, we observe a red shift in the emission energy and emergence of secondary peaks owing to transitions or greater energy compared with the fundamental transition.« less
Generation of Highly Oblique Lower Band Chorus Via Nonlinear Three-Wave Resonance
Fu, Xiangrong; Gary, Stephen Peter; Reeves, Geoffrey D.; ...
2017-09-05
Chorus in the inner magnetosphere has been observed frequently at geomagnetically active times, typically exhibiting a two-band structure with a quasi-parallel lower band and an upper band with a broad range of wave normal angles. But recent observations by Van Allen Probes confirm another type of lower band chorus, which has a large wave normal angle close to the resonance cone angle. It has been proposed that these waves could be generated by a low-energy beam-like electron component or by temperature anisotropy of keV electrons in the presence of a low-energy plateau-like electron component. This paper, however, presents an alternativemore » mechanism for generation of this highly oblique lower band chorus. Through a nonlinear three-wave resonance, a quasi-parallel lower band chorus wave can interact with a mildly oblique upper band chorus wave, producing a highly oblique quasi-electrostatic lower band chorus wave. This theoretical analysis is confirmed by 2-D electromagnetic particle-in-cell simulations. Furthermore, as the newly generated waves propagate away from the equator, their wave normal angle can further increase and they are able to scatter low-energy electrons to form a plateau-like structure in the parallel velocity distribution. As a result, the three-wave resonance mechanism may also explain the generation of quasi-parallel upper band chorus which has also been observed in the magnetosphere.« less
Energy band gaps in graphene nanoribbons with corners
NASA Astrophysics Data System (ADS)
Szczȩśniak, Dominik; Durajski, Artur P.; Khater, Antoine; Ghader, Doried
2016-05-01
In the present paper, we study the relation between the band gap size and the corner-corner length in representative chevron-shaped graphene nanoribbons (CGNRs) with 120° and 150° corner edges. The direct physical insight into the electronic properties of CGNRs is provided within the tight-binding model with phenomenological edge parameters, developed against recent first-principle results. We show that the analyzed CGNRs exhibit inverse relation between their band gaps and corner-corner lengths, and that they do not present a metal-insulator transition when the chemical edge modifications are introduced. Our results also suggest that the band gap width for the CGNRs is predominantly governed by the armchair edge effects, and is tunable through edge modifications with foreign atoms dressing.
EUV studies of N2 and O2 produced by low energy electron impact
NASA Technical Reports Server (NTRS)
Morgan, H. D.; Mentall, J. E.
1983-01-01
The emission spectra resulting from electron impact excitation on molecular nitrogen and oxygen in the 500-1200 A spectral region are investigated. Electron energies are from 0 to 300 eV. Numerous bands of N2 are found between 800 and 1000 A. Excitation functions are measured for the NII 916 A, the OI 879 A, and the OII 834 multiplets, and nitrogen band emission. Cross sections were measured at 200 eV for several of the band emissions plus the NI 1135 A, NI 1164 A, NI 1177 A, NII 776 A, NII 1084 A, OI 1152 A, OI 1041 A, OI 999 A, OI 989 A, OI 879 A, OII 834 A, OII 616 A, OII 555 A, OII 539 A, and OII 718 A multiplets.
NASA Astrophysics Data System (ADS)
Kumar, N.; Lamba, R. P.; Hossain, A. M.; Pal, U. N.; Phelps, A. D. R.; Prakash, R.
2017-11-01
The experimental study of a tapered, multi-gap, multi-aperture pseudospark-sourced electron gun based X-band plasma assisted slow wave oscillator is presented. The designed electron gun is based on the pseudospark discharge concept and has been used to generate a high current density and high energy electron beam simultaneously. The distribution of apertures has been arranged such that the field penetration potency inside the backspace of the hollow-cathode is different while passing through the tapered gap region. This leads to non-concurrent ignition of the discharge through all the channels which is, in general, quite challenging in the case of multi-aperture plasma cathode electron gun geometries. Multiple and successive hollow cathode phases are reported from this electron gun geometry, which have been confirmed using simulations. This geometry also has led to the achievement of ˜71% fill factor inside the slow wave oscillator for an electron beam of energy of 20 keV and a beam current density in the range of 115-190 A/cm2 at a working argon gas pressure of 18 Pa. The oscillator has generated broadband microwave output in the frequency range of 10-11.7 GHz with a peak power of ˜10 kW for ˜50 ns.
Umari, P; Petrenko, O; Taioli, S; De Souza, M M
2012-05-14
Electronic band gaps for optically allowed transitions are calculated for a series of semiconducting single-walled zig-zag carbon nanotubes of increasing diameter within the many-body perturbation theory GW method. The dependence of the evaluated gaps with respect to tube diameters is then compared with those found from previous experimental data for optical gaps combined with theoretical estimations of exciton binding energies. We find that our GW gaps confirm the behavior inferred from experiment. The relationship between the electronic gap and the diameter extrapolated from the GW values is also in excellent agreement with a direct measurement recently performed through scanning tunneling spectroscopy.
Simulation of energy-dependent electron diffusion processes in the Earth's outer radiation belt
Ma, Q.; Li, W.; Thorne, R. M.; ...
2016-04-28
The radial and local diffusion processes induced by various plasma waves govern the highly energetic electron dynamics in the Earth's radiation belts, causing distinct characteristics in electron distributions at various energies. In this study, we present our simulation results of the energetic electron evolution during a geomagnetic storm using the University of California, Los Angeles 3-D diffusion code. Following the plasma sheet electron injections, the electrons at different energy bands detected by the Magnetic Electron Ion Spectrometer (MagEIS) and Relativistic Electron Proton Telescope (REPT) instruments on board the Van Allen Probes exhibit a rapid enhancement followed by a slow diffusivemore » movement in differential energy fluxes, and the radial extent to which electrons can penetrate into depends on energy with closer penetration toward the Earth at lower energies than higher energies. We incorporate radial diffusion, local acceleration, and loss processes due to whistler mode wave observations to perform a 3-D diffusion simulation. Here, our simulation results demonstrate that chorus waves cause electron flux increase by more than 1 order of magnitude during the first 18 h, and the subsequent radial extents of the energetic electrons during the storm recovery phase are determined by the coupled radial diffusion and the pitch angle scattering by EMIC waves and plasmaspheric hiss. The radial diffusion caused by ULF waves and local plasma wave scattering are energy dependent, which lead to the observed electron flux variations with energy dependences. Lastly, this study suggests that plasma wave distributions in the inner magnetosphere are crucial for the energy-dependent intrusions of several hundred keV to several MeV electrons.« less
DOE Office of Scientific and Technical Information (OSTI.GOV)
Heo, Sung; College of Information and Communication Engineering, Sungkyunkwan University, Cheoncheon-dong 300, Jangan-gu, Suwon 440-746; Lee, Hyung-Ik
2015-06-29
To investigate the band gap profile of Cu(In{sub 1−x},Ga{sub x})(Se{sub 1−y}S{sub y}){sub 2} of various compositions, we measured the band gap profile directly as a function of in-depth using high-resolution reflection energy loss spectroscopy (HR-REELS), which was compared with the band gap profile calculated based on the auger depth profile. The band gap profile is a double-graded band gap as a function of in-depth. The calculated band gap obtained from the auger depth profile seems to be larger than that by HR-REELS. Calculated band gaps are to measure the average band gap of the spatially different varying compositions with respectmore » to considering its void fraction. But, the results obtained using HR-REELS are to be affected by the low band gap (i.e., out of void) rather than large one (i.e., near void). Our findings suggest an analytical method to directly determine the band gap profile as function of in-depth.« less
Ground state energy of electrons in a static point-ion lattice
NASA Technical Reports Server (NTRS)
Styer, D. F.; Ashcroft, N. W.
1983-01-01
The ground state energy of a neutral collection of protons and electrons was investigated under the assumption that in the ground state configuration, static protons occupy the sites of a rigid Bravais lattice. The Wigner-Seitz method was used in conjunction with three postulated potentials: bare Coulomb, Thomas-Fermi screening, and screening by a uniform bare background charge. Within these approximations, the exact band-minimum energy and wave functions are derived. For each of the three potentials, the approximate minimum ground state energy per proton (relative to isolated electrons and protons) is, respectively, -1.078 Ry, -1.038 Ry, and -1.052 Ry. These three minima all fall at a density of about 0.60 gm/cu cm, which is thus an approximate lower bound on the density of metallic hydrogen at its transition pressure.
Band-gap and band-edge engineering of multicomponent garnet scintillators from first principles
Yadav, Satyesh K.; Uberuaga, Blas P.; Nikl, Martin; ...
2015-11-24
Complex doping schemes in R 3Al 5O 12 (where R is the rare-earth element) garnet compounds have recently led to pronounced improvements in scintillator performance. Specifically, by admixing lutetium and yttrium aluminate garnets with gallium and gadolinium, the band gap is altered in a manner that facilitates the removal of deleterious electron trapping associated with cation antisite defects. Here, we expand upon this initial work to systematically investigate the effect of substitutional admixing on the energy levels of band edges. Density-functional theory and hybrid density-functional theory (HDFT) are used to survey potential admixing candidates that modify either the conduction-band minimummore » (CBM) or valence-band maximum (VBM). We consider two sets of compositions based on Lu 3B 5O 12 where B is Al, Ga, In, As, and Sb, and R 3Al 5O 12, where R is Lu, Gd, Dy, and Er. We find that admixing with various R cations does not appreciably affect the band gap or band edges. In contrast, substituting Al with cations of dissimilar ionic radii has a profound impact on the band structure. We further show that certain dopants can be used to selectively modify only the CBM or the VBM. Specifically, Ga and In decrease the band gap by lowering the CBM, while As and Sb decrease the band gap by raising the VBM, the relative change in band gap is quantitatively validated by HDFT. These results demonstrate a powerful approach to quickly screen the impact of dopants on the electronic structure of scintillator compounds, identifying those dopants which alter the band edges in very specific ways to eliminate both electron and hole traps responsible for performance limitations. Furthermore, this approach should be broadly applicable for the optimization of electronic and optical performance for a wide range of compounds by tuning the VBM and CBM.« less
NASA Astrophysics Data System (ADS)
Habenicht, Carsten; Schuster, Roman; Knupfer, Martin; Büchner, Bernd
2018-05-01
We have investigated indirect excitons in bulk 2H-MoS2 using transmission electron energy-loss spectroscopy. The electron energy-loss spectra were measured for various momentum transfer values parallel to the and directions of the Brillouin zone. The results allowed the identification of the indirect excitons between the valence band K v and conduction band Λc points, the Γv and K c points as well as adjacent K v and points. The energy-momentum dispersions for the K v-Λc, Γv-K c and K v1- excitons along the line are presented. The former two transitions exhibit a quadratic dispersion which allowed calculating their effective exciton masses based on the effective mass approximation. The K v1- transition follows a more linear dispersion relationship.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Inaoka, Takeshi, E-mail: inaoka@phys.u-ryukyu.ac.jp; Furukawa, Takuro; Toma, Ryo
By means of a hybrid density-functional method, we investigate the tensile-strain effect of inducing the indirect-to-direct band-gap transition and reducing the band-gap energy of Ge. We consider [001], [111], and [110] uniaxial tensility and (001), (111), and (110) biaxial tensility. Under the condition of no normal stress, we determine both normal compression and internal strain, namely, relative displacement of two atoms in the primitive unit cell, by minimizing the total energy. We identify those strain types which can induce the band-gap transition, and evaluate the critical strain coefficient where the gap transition occurs. Either normal compression or internal strain operatesmore » unfavorably to induce the gap transition, which raises the critical strain coefficient or even blocks the transition. We also examine how each type of tensile strain decreases the band-gap energy, depending on its orientation. Our analysis clearly shows that synergistic operation of strain orientation and band anisotropy has a great influence on the gap transition and the gap energy.« less
NASA Astrophysics Data System (ADS)
Khomyakov, Petr A.; Luisier, Mathieu; Schenk, Andreas
2015-08-01
Using first-principles calculations, we show that the conduction and valence band energies and their deformation potentials exhibit a non-negligible compositional bowing in strained ternary semiconductor alloys such as InGaAs. The electronic structure of these compounds has been calculated within the framework of local density approximation and hybrid functional approach for large cubic supercells and special quasi-random structures, which represent two kinds of model structures for random alloys. We find that the predicted bowing effect for the band energy deformation potentials is rather insensitive to the choice of the functional and alloy structural model. The direction of bowing is determined by In cations that give a stronger contribution to the formation of the InxGa1-xAs valence band states with x ≳ 0.5, compared to Ga cations.
NASA Astrophysics Data System (ADS)
Brotons-Gisbert, Mauro; Segura, Alfredo; Robles, Roberto; Canadell, Enric; Ordejón, Pablo; Sánchez-Royo, Juan F.
2018-05-01
Monolayers of transition-metal dichalcogenide semiconductors present spin-valley locked electronic bands, a property with applications in valleytronics and spintronics that is usually believed to be absent in their centrosymmetric (as the bilayer or bulk) counterparts. Here we show that bulk 2 H -Mo S2 hides a spin-polarized nature of states determining its direct band gap, with the spin sequence of valence and conduction bands expected for its single layer. This relevant finding is attained by investigating the behavior of the binding energy of A and B excitons under high pressure, by means of absorption measurements and density-functional-theory calculations. These results raise an unusual situation in which bright and dark exciton degeneracy is naturally broken in a centrosymmetric material. Additionally, the phonon-assisted scattering process of excitons has been studied by analyzing the pressure dependence of the linewidth of discrete excitons observed at the absorption coefficient edge of 2 H -Mo S2 . Also, the pressure dependence of the indirect optical transitions of bulk 2 H -Mo S2 has been analyzed by absorption measurements and density-functional-theory calculations. These results reflect a progressive closure of the indirect band gap as pressure increases, indicating that metallization of bulk Mo S2 may occur at pressures higher than 26 GPa.
Improved cache performance in Monte Carlo transport calculations using energy banding
NASA Astrophysics Data System (ADS)
Siegel, A.; Smith, K.; Felker, K.; Romano, P.; Forget, B.; Beckman, P.
2014-04-01
We present an energy banding algorithm for Monte Carlo (MC) neutral particle transport simulations which depend on large cross section lookup tables. In MC codes, read-only cross section data tables are accessed frequently, exhibit poor locality, and are typically too much large to fit in fast memory. Thus, performance is often limited by long latencies to RAM, or by off-node communication latencies when the data footprint is very large and must be decomposed on a distributed memory machine. The proposed energy banding algorithm allows maximal temporal reuse of data in band sizes that can flexibly accommodate different architectural features. The energy banding algorithm is general and has a number of benefits compared to the traditional approach. In the present analysis we explore its potential to achieve improvements in time-to-solution on modern cache-based architectures.
Esaki Diodes in van der Waals Heterojunctions with Broken-Gap Energy Band Alignment.
Yan, Rusen; Fathipour, Sara; Han, Yimo; Song, Bo; Xiao, Shudong; Li, Mingda; Ma, Nan; Protasenko, Vladimir; Muller, David A; Jena, Debdeep; Xing, Huili Grace
2015-09-09
van der Waals (vdW) heterojunctions composed of two-dimensional (2D) layered materials are emerging as a solid-state materials family that exhibits novel physics phenomena that can power a range of electronic and photonic applications. Here, we present the first demonstration of an important building block in vdW solids: room temperature Esaki tunnel diodes. The Esaki diodes were realized in vdW heterostructures made of black phosphorus (BP) and tin diselenide (SnSe2), two layered semiconductors that possess a broken-gap energy band offset. The presence of a thin insulating barrier between BP and SnSe2 enabled the observation of a prominent negative differential resistance (NDR) region in the forward-bias current-voltage characteristics, with a peak to valley ratio of 1.8 at 300 K and 2.8 at 80 K. A weak temperature dependence of the NDR indicates electron tunneling being the dominant transport mechanism, and a theoretical model shows excellent agreement with the experimental results. Furthermore, the broken-gap band alignment is confirmed by the junction photoresponse, and the phosphorus double planes in a single layer of BP are resolved in transmission electron microscopy (TEM) for the first time. Our results represent a significant advance in the fundamental understanding of vdW heterojunctions and broaden the potential applications of 2D layered materials.
Tran, V H; Sahakyan, M
2017-11-17
Noncentrosymmetric superconductor Th 7 Fe 3 has been investigated by means of specific heat, electrical resisitivity measurements and electronic properties calculations. Sudden drop in the resistivity at 2.05 ± 0.15 K and specific heat jump at 1.98 ± 0.02 K are observed, rendering the superconducting transition. A model of two BCS-type gaps appears to describe the zero-magnetic-field specific heat better than those based on the isotropic BCS theory or anisotropic functions. A positive curvature of the upper critical field H c2 (T c ) and nonlinear field dependence of the Sommerfeld coefficient at 0.4 K qualitatively support the two-gap scenario, which predicts H c2 (0) = 13 kOe. The theoretical densities of states and electronic band structures (EBS) around the Fermi energy show a mixture of Th 6d- and Fe 3d-electrons bands, being responsible for the superconductivity. Furthermore, the EBS and Fermi surfaces disclose significantly anisotropic splitting associated with asymmetric spin-orbit coupling (ASOC). The ASOC sets up also multiband structure, which presumably favours a multigap superconductivity. Electron Localization Function reveals the existence of both metallic and covalent bonds, the latter may have different strengths depending on the regions close to the Fe or Th atoms. The superconducting, electronic properties and implications of asymmetric spin-orbit coupling associated with noncentrosymmetric structure are discussed.
A class of monolayer metal halogenides MX{sub 2}: Electronic structures and band alignments
DOE Office of Scientific and Technical Information (OSTI.GOV)
Lu, Feng; Wang, Weichao; Luo, Xiaoguang
2016-03-28
With systematic first principles calculations, a class of monolayer metal halogenides MX{sub 2} (M = Mg, Ca, Zn, Cd, Ge, Pb; M = Cl, Br, I) has been proposed. Our study indicates that these monolayer materials are semiconductors with the band gaps ranging from 2.03 eV of ZnI{sub 2} to 6.08 eV of MgCl{sub 2}. Overall, the band gap increases with the increase of the electronegativity of the X atom or the atomic number of the metal M. Meanwhile, the band gaps of monolayer MgX{sub 2} (X = Cl, Br) are direct while those of other monolayers are indirect. Based on the band edge curvatures, the derived electronmore » (m{sub e}) and hole (m{sub h}) effective masses of MX{sub 2} monolayers are close to their corresponding bulk values except that the m{sub e} of CdI{sub 2} is three times larger and the m{sub h} for PbI{sub 2} is twice larger. Finally, the band alignments of all the studied MX{sub 2} monolayers are provided using the vacuum level as energy reference. These theoretical results may not only introduce the monolayer metal halogenides family MX{sub 2} into the emerging two-dimensional materials, but also provide insights into the applications of MX{sub 2} in future electronic, visible and ultraviolet optoelectronic devices.« less
2006-09-01
energy band diagram illustrating the allowed energies for valence and conducting electrons. The dashes within the band gap (Eg) represent localized ...allowed energies for valence and conducting electrons. The dashes within the band gap (Eg) represent localized electron energy states, or traps, that...been observed with the formation of alternating bond lengths along the backbone.43 The localization of the π-electrons while forming the shorter double
Nagoshi, Masayasu; Aoyama, Tomohiro; Sato, Kaoru
2013-01-01
Secondary electron microscope (SEM) images have been obtained for practical materials using low primary electron energies and an in-lens type annular detector with changing negative bias voltage supplied to a grid placed in front of the detector. The kinetic-energy distribution of the detected electrons was evaluated by the gradient of the bias-energy dependence of the brightness of the images. This is divided into mainly two parts at about 500 V, high and low brightness in the low- and high-energy regions, respectively and shows difference among the surface regions having different composition and topography. The combination of the negative grid bias and the pixel-by-pixel image subtraction provides the band-pass filtered images and extracts the material and topographic information of the specimen surfaces. Copyright © 2012 Elsevier B.V. All rights reserved.
Energy band offsets of dielectrics on InGaZnO4
NASA Astrophysics Data System (ADS)
Hays, David C.; Gila, B. P.; Pearton, S. J.; Ren, F.
2017-06-01
Thin-film transistors (TFTs) with channels made of hydrogenated amorphous silicon (a-Si:H) and polycrystalline silicon (poly-Si) are used extensively in the display industry. Amorphous silicon continues to dominate large-format display technology, but a-Si:H has a low electron mobility, μ ˜ 1 cm2/V s. Transparent, conducting metal-oxide materials such as Indium-Gallium-Zinc Oxide (IGZO) have demonstrated electron mobilities of 10-50 cm2/V s and are candidates to replace a-Si:H for TFT backplane technologies. The device performance depends strongly on the type of band alignment of the gate dielectric with the semiconductor channel material and on the band offsets. The factors that determine the conduction and valence band offsets for a given material system are not well understood. Predictions based on various models have historically been unreliable and band offset values must be determined experimentally. This paper provides experimental band offset values for a number of gate dielectrics on IGZO for next generation TFTs. The relationship between band offset and interface quality, as demonstrated experimentally and by previously reported results, is also explained. The literature shows significant variations in reported band offsets and the reasons for these differences are evaluated. The biggest contributor to conduction band offsets is the variation in the bandgap of the dielectrics due to differences in measurement protocols and stoichiometry resulting from different deposition methods, chemistry, and contamination. We have investigated the influence of valence band offset values of strain, defects/vacancies, stoichiometry, chemical bonding, and contamination on IGZO/dielectric heterojunctions. These measurements provide data needed to further develop a predictive theory of band offsets.
Band Edge Dynamics and Multiexciton Generation in Narrow Band Gap HgTe Nanocrystals.
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.
A novel theoretical model for the temperature dependence of band gap energy in semiconductors
NASA Astrophysics Data System (ADS)
Geng, Peiji; Li, Weiguo; Zhang, Xianhe; Zhang, Xuyao; Deng, Yong; Kou, Haibo
2017-10-01
We report a novel theoretical model without any fitting parameters for the temperature dependence of band gap energy in semiconductors. This model relates the band gap energy at the elevated temperature to that at the arbitrary reference temperature. As examples, the band gap energies of Si, Ge, AlN, GaN, InP, InAs, ZnO, ZnS, ZnSe and GaAs at temperatures below 400 K are calculated and are in good agreement with the experimental results. Meanwhile, the band gap energies at high temperatures (T > 400 K) are predicted, which are greater than the experimental results, and the reasonable analysis is carried out as well. Under low temperatures, the effect of lattice expansion on the band gap energy is very small, but it has much influence on the band gap energy at high temperatures. Therefore, it is necessary to consider the effect of lattice expansion at high temperatures, and the method considering the effect of lattice expansion has also been given. The model has distinct advantages compared with the widely quoted Varshni’s semi-empirical equation from the aspect of modeling, physical meaning and application. The study provides a convenient method to determine the band gap energy under different temperatures.
Band structure and unconventional electronic topology of CoSi
NASA Astrophysics Data System (ADS)
Pshenay-Severin, D. A.; Ivanov, Y. V.; Burkov, A. A.; Burkov, A. T.
2018-04-01
Semimetals with certain crystal symmetries may possess unusual electronic structure topology, distinct from that of the conventional Weyl and Dirac semimetals. Characteristic property of these materials is the existence of band-touching points with multiple (higher than two-fold) degeneracy and nonzero Chern number. CoSi is a representative of this group of materials exhibiting the so-called ‘new fermions’. We report on an ab initio calculation of the electronic structure of CoSi using density functional methods, taking into account the spin-orbit interactions. The linearized \
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.
NASA Astrophysics Data System (ADS)
Yao, Z. Q.; He, B.; Zhang, L.; Zhuang, C. Q.; Ng, T. W.; Liu, S. L.; Vogel, M.; Kumar, A.; Zhang, W. J.; Lee, C. S.; Lee, S. T.; Jiang, X.
2012-02-01
The electronic band structure and p-type conductivity of CuAlO2 films were modified via synergistic effects of energy band offset and partial substitution of less-dispersive Cu+ 3d10 with Cu2+ 3d9 orbitals in the valence band maximum by alloying nonisovalent Cu-O with CuAlO2 host. The Cu-O/CuAlO2 alloying films show excellent electronic properties with tunable wide direct bandgaps (˜3.46-3.87 eV); Hall measurements verify the highest hole mobilities (˜11.3-39.5 cm2/Vs) achieved thus far for CuAlO2 thin films and crystals. Top-gate thin film transistors constructed on p-CuAlO2 films were presented, and the devices showed pronounced performance with Ion/Ioff of ˜8.0 × 102 and field effect mobility of 0.97 cm2/Vs.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Siddiqua, Poppy; O'Leary, Stephen K., E-mail: stephen.oleary@ubc.ca
2016-09-07
Within the framework of a semi-classical three-valley Monte Carlo simulation approach, we analyze the steady-state and transient electron transport that occurs within bulk zinc-blende gallium nitride. In particular, we examine how the steady-state and transient electron transport that occurs within this material changes in response to variations in the crystal temperature, the doping concentration, and the non-parabolicity coefficient associated with the lowest energy conduction band valley. These results are then contrasted with those corresponding to a number of other compound semiconductors of interest.
2015-03-20
In the bandstructure of graphene which is dominated by Dirac description, valence and conduction bands cross the Fermi level at a single point (K...of energy bands and appearance of Dirac cones near the ‘K’ point and Fermi level the electrons behave like massless Dirac fermions. For applications...results. Introduction Graphene, the super carbon , is now accepted as wonder material with new physics and it has caused major
NASA Astrophysics Data System (ADS)
Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T.; Ananchenko, L. N.; Isaenko, L. I.; Yelisseyev, A. P.; Khyzhun, O. Y.
2017-04-01
We report on measurements of X-ray photoelectron (XP) spectra for pristine and Ar+ ion-irradiated surfaces of LiGaSe2 single crystal grown by Bridgman-Stockbarger method. Electronic structure of the LiGaSe2 compound is studied from a theoretical and experimental viewpoint. In particular, total and partial densities of states of LiGaSe2 are investigated by density functional theory (DFT) calculations employing the augmented plane wave + local orbitals (APW + lo) method and they are verified by data of X-ray spectroscopy measurements. The DFT calculations indicate that the main contributors to the valence band of LiGaSe2 are the Se 4p states, which contribute mainly at the top and in the upper portion of the valence band, with also essential contributions of these states in the lower portion of the band. Other substantial contributions to the valence band of LiGaSe2 emerge from the Ga 4s and Ga 4p states contributing mainly at the lower ant upper portions of the valence band, respectively. With respect to the conduction band, the calculations indicate that its bottom is composed mainly from contributions of the unoccupied Ga s and Se p states. The present calculations are confirmed experimentally when comparing the XP valence-band spectrum of the LiGaS2 single crystal on a common energy scale with the X-ray emission bands representing the energy distribution of the Ga 4p and Se 4p states. Measurements of the fundamental absorption edges at room temperature reveal that bandgap value, Eg, of LiGaSe2 is equal to 3.47 eV and the Eg value increases up to 3.66 eV when decreasing temperature to 80 K. The main optical characteristics of the LiGaSe2 compound are clarified by the DFT calculations.
NASA Astrophysics Data System (ADS)
Komolov, A. S.; Lazneva, E. F.; Gerasimova, N. B.; Panina, Yu. A.; Baramygin, A. V.; Zashikhin, G. D.; Pshenichnyuk, S. A.
2018-04-01
The results of examination of the electronic structure of the conduction band of naphthalenedicarboxylic anhydride (NDCA) films in the process of their deposition on the surface of oxidized silicon are presented. These results were obtained using total current spectroscopy (TCS) in the energy range from 5 to 20 eV above the Fermi level. The energy position of the primary maxima of the density of unoccupied states (DOUS) of an NDCA film was determined based on the experimental TCS data and calculated data and compared with the position of the DOUS maxima of a naphthalenetetracarboxylic dianhydride (NTCDA) film. The theoretical analysis involved calculating the energies and the spatial distribution of orbitals of the molecules under study at the B3LYP/6-31G(d) DFT (density functional theory) level and correcting the obtained energies in accordance with the procedure that was proven effective in earlier studies of the conduction band of films of small conjugated organic molecules. It was found that the DOUS maxima of the NTCDA film in the studied energy interval from 5 to 20 eV above the Fermi level are shifted toward lower electron energies by 1-2 eV relative to the corresponding DOUS maxima of the NDCA film Subdivision of the Ufa Federal Research Centre of the.
The dependence of graphene Raman D-band on carrier density.
Liu, Junku; Li, Qunqing; Zou, Yuan; Qian, Qingkai; Jin, Yuanhao; Li, Guanhong; Jiang, Kaili; Fan, Shoushan
2013-01-01
Raman spectroscopy has been an integral part of graphene research and can provide information about graphene structure, electronic characteristics, and electron-phonon interactions. In this study, the characteristics of the graphene Raman D-band, which vary with carrier density, are studied in detail, including the frequency, full width half-maximum, and intensity. We find the Raman D-band frequency increases for hole doping and decreases for electron doping. The Raman D-band intensity increases when the Fermi level approaches half of the excitation energy and is higher in the case of electron doping than that of hole doping. These variations can be explained by electron-phonon interaction theory and quantum interference between different Raman pathways in graphene. The intensity ratio of Raman D- and G-band, which is important for defects characterization in graphene, shows a strong dependence on carrier density.
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.
A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides.
Linderälv, Christopher; Lindman, Anders; Erhart, Paul
2018-01-04
Wide band gap oxides are versatile materials with numerous applications in research and technology. Many properties of these materials are intimately related to defects, with the most important defect being the oxygen vacancy. Here, using electronic structure calculations, we show that the charge transition level (CTL) and eigenstates associated with oxygen vacancies, which to a large extent determine their electronic properties, are confined to a rather narrow energy range, even while band gap and the electronic structure of the conduction band vary substantially. Vacancies are classified according to their character (deep versus shallow), which shows that the alignment of electronic eigenenergies and CTL can be understood in terms of the transition between cavity-like localized levels in the large band gap limit and strong coupling between conduction band and vacancy states for small to medium band gaps. We consider both conventional and hybrid functionals and demonstrate that the former yields results in very good agreement with the latter provided that band edge alignment is taken into account.
Hydrogen production by Tuning the Photonic Band Gap with the Electronic Band Gap of TiO2
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
NASA Astrophysics Data System (ADS)
Wang, Zhenyu; Walkup, Daniel; Derry, Philip; Scaffidi, Thomas; Rak, Melinda; Vig, Sean; Kogar, Anshul; Zeljkovic, Ilija; Husain, Ali; Santos, Luiz H.; Wang, Yuxuan; Damascelli, Andrea; Maeno, Yoshiteru; Abbamonte, Peter; Fradkin, Eduardo; Madhavan, Vidya
2017-08-01
The single-layered ruthenate Sr2RuO4 is presented as a potential spin-triplet superconductor with an order parameter that may break time-reversal invariance and host half-quantized vortices with Majorana zero modes. Although the actual nature of the superconducting state is still a matter of controversy, it is believed to condense from a metallic state that is well described by a conventional Fermi liquid. In this work we use a combination of Fourier transform scanning tunnelling spectroscopy (FT-STS) and momentum-resolved electron energy loss spectroscopy (M-EELS) to probe interaction effects in the normal state of Sr2RuO4. Our high-resolution FT-STS data show signatures of the β-band with a distinctly quasi-one-dimensional (1D) character. The band dispersion reveals surprisingly strong interaction effects that dramatically renormalize the Fermi velocity, suggesting that the normal state of Sr2RuO4 is that of a `correlated metal' where correlations are strengthened by the quasi-1D nature of the bands. In addition, kinks at energies of approximately 10 meV, 38 meV and 70 meV are observed. By comparing STM and M-EELS data we show that the two higher energy features arise from coupling with collective modes. The strong correlation effects and the kinks in the quasi-1D bands could provide important information for understanding the superconducting state.
Habenicht, Carsten; Schuster, Roman; Knupfer, Martin; Büchner, Bernd
2018-05-23
We have investigated indirect excitons in bulk 2H-MoS 2 using transmission electron energy-loss spectroscopy. The electron energy-loss spectra were measured for various momentum transfer values parallel to the [Formula: see text] and [Formula: see text] directions of the Brillouin zone. The results allowed the identification of the indirect excitons between the valence band K v and conduction band Λ c points, the Γ v and K c points as well as adjacent K v and [Formula: see text] points. The energy-momentum dispersions for the K v -Λ c , Γ v -K c and K v1 -[Formula: see text] excitons along the [Formula: see text] line are presented. The former two transitions exhibit a quadratic dispersion which allowed calculating their effective exciton masses based on the effective mass approximation. The K v1 -[Formula: see text] transition follows a more linear dispersion relationship.
NASA Astrophysics Data System (ADS)
Oberberg, Moritz; Bibinov, Nikita; Ries, Stefan; Awakowicz, Peter; Institute of Electrical Engineering; Plasma Technology Team
2016-09-01
In recently publication, the young diagnostic tool Multipole Resonance Probe (MRP) for electron density measurements was introduced. It is based on active plasma resonance spectroscopy (APRS). The probe was simulated und evaluated for different devices. The geometrical and electrical symmetry simplifies the APRS model, so that the electron density can be easily calculated from the measured resonance. In this work, low pressure nitrogen mixture plasmas with different electron energy distribution functions (EEDF) are investigated. The results of the MRP measurement are compared with measurements of a Langmuir Probe (LP) and Optical Emission Spectroscopy (OES). Probes and OES measure in different regimes of kinetic electron energy. Both probes measure electrons with low kinetic energy (<10 eV), whereas the OES is influenced by electrons with high kinetic energy which are needed for transitions of molecule bands. By the determination of the absolute intensity of N2(C-B) and N2+(B-X)electron temperature and density can be calculated. In a non-maxwellian plasma, all plasma diagnostics need to be combined.
NASA Astrophysics Data System (ADS)
Blum, Volker
This talk describes recent advances of a general, efficient, accurate all-electron electronic theory approach based on numeric atom-centered orbitals; emphasis is placed on developments related to materials for energy conversion and their discovery. For total energies and electron band structures, we show that the overall accuracy is on par with the best benchmark quality codes for materials, but scalable to large system sizes (1,000s of atoms) and amenable to both periodic and non-periodic simulations. A recent localized resolution-of-identity approach for the Coulomb operator enables O (N) hybrid functional based descriptions of the electronic structure of non-periodic and periodic systems, shown for supercell sizes up to 1,000 atoms; the same approach yields accurate results for many-body perturbation theory as well. For molecular systems, we also show how many-body perturbation theory for charged and neutral quasiparticle excitation energies can be efficiently yet accurately applied using basis sets of computationally manageable size. Finally, the talk highlights applications to the electronic structure of hybrid organic-inorganic perovskite materials, as well as to graphene-based substrates for possible future transition metal compound based electrocatalyst materials. All methods described here are part of the FHI-aims code. VB gratefully acknowledges contributions by numerous collaborators at Duke University, Fritz Haber Institute Berlin, TU Munich, USTC Hefei, Aalto University, and many others around the globe.
Design and Implementation of RF Energy Harvesting System for Low-Power Electronic Devices
NASA Astrophysics Data System (ADS)
Uzun, Yunus
2016-08-01
Radio frequency (RF) energy harvester systems are a good alternative for energizing of low-power electronics devices. In this work, an RF energy harvester is presented to obtain energy from Global System for Mobile Communications (GSM) 900 MHz signals. The energy harvester, consisting of a two-stage Dickson voltage multiplier circuit and L-type impedance matching circuits, was designed, simulated, fabricated and tested experimentally in terms of its performance. Simulation and experimental works were carried out for various input power levels, load resistances and input frequencies. Both simulation and experimental works have been carried out for this frequency band. An efficiency of 45% is obtained from the system at 0 dBm input power level using the impedance matching circuit. This corresponds to the power of 450 μW and this value is sufficient for many low-power devices. The most important parameters affecting the efficiency of the RF energy harvester are the input power level, frequency band, impedance matching and voltage multiplier circuits, load resistance and the selection of diodes. RF energy harvester designs should be optimized in terms of these parameters.
NASA Astrophysics Data System (ADS)
Feneberg, Martin; Osterburg, Sarah; Lange, Karsten; Lidig, Christian; Garke, Bernd; Goldhahn, Rüdiger; Richter, Eberhard; Netzel, Carsten; Neumann, Maciej D.; Esser, Norbert; Fritze, Stephanie; Witte, Hartmut; Bläsing, Jürgen; Dadgar, Armin; Krost, Alois
2014-08-01
The interplay between band gap renormalization and band filling (Burstein-Moss effect) in n-type wurtzite GaN is investigated. For a wide range of electron concentrations up to 1.6×1020cm-3 spectroscopic ellipsometry and photoluminescence were used to determine the dependence of the band gap energy and the Fermi edge on electron density. The band gap renormalization is the dominating effect up to an electron density of about 9×1018cm-3; at higher values the Burstein-Moss effect is stronger. Exciton screening, the Mott transition, and formation of Mahan excitons are discussed. A quantitative understanding of the near gap transition energies on electron density is obtained. Higher energy features in the dielectric functions up to 10eV are not influenced by band gap renormalization.
Influence of defects on the absorption edge of InN thin films: The band gap value
NASA Astrophysics Data System (ADS)
Thakur, J. S.; Danylyuk, Y. V.; Haddad, D.; Naik, V. M.; Naik, R.; Auner, G. W.
2007-07-01
We investigate the optical-absorption spectra of InN thin films whose electron density varies from ˜1017tõ1021cm-3 . The low-density films are grown by molecular-beam-epitaxy deposition while highly degenerate films are grown by plasma-source molecular-beam epitaxy. The optical-absorption edge is found to increase from 0.61to1.90eV as the carrier density of the films is increased from low to high density. Since films are polycrystalline and contain various types of defects, we discuss the band gap values by studying the influence of electron degeneracy, electron-electron, electron-ionized impurities, and electron-LO-phonon interaction self-energies on the spectral absorption coefficients of these films. The quasiparticle self-energies of the valence and conduction bands are calculated using dielectric screening within the random-phase approximation. Using one-particle Green’s function analysis, we self-consistently determine the chemical potential for films by coupling equations for the chemical potential and the single-particle scattering rate calculated within the effective-mass approximation for the electron scatterings from ionized impurities and LO phonons. By subtracting the influence of self-energies and chemical potential from the optical-absorption edge energy, we estimate the intrinsic band gap values for the films. We also determine the variations in the calculated band gap values due to the variations in the electron effective mass and static dielectric constant. For the lowest-density film, the estimated band gap energy is ˜0.59eV , while for the highest-density film, it varies from ˜0.60tõ0.68eV depending on the values of electron effective mass and dielectric constant.
NASA Astrophysics Data System (ADS)
Ohta, Akio; Truyen, Nguyen Xuan; Fujimura, Nobuyuki; Ikeda, Mitsuhisa; Makihara, Katsunori; Miyazaki, Seiichi
2018-06-01
The energy distribution of the electronic state density of wet-cleaned epitaxial GaN surfaces and SiO2/GaN structures has been studied by total photoelectron yield spectroscopy (PYS). By X-ray photoelectron spectroscopy (XPS) analysis, the energy band diagram for a wet-cleaned epitaxial GaN surface such as the energy level of the valence band top and electron affinity has been determined to obtain a better understanding of the measured PYS signals. The electronic state density of GaN surface with different carrier concentrations in the energy region corresponding to the GaN bandgap has been evaluated. Also, the interface defect state density of SiO2/GaN structures was also estimated by not only PYS analysis but also capacitance–voltage (C–V) characteristics. We have demonstrated that PYS analysis enables the evaluation of defect state density filled with electrons at the SiO2/GaN interface in the energy region corresponding to the GaN midgap, which is difficult to estimate by C–V measurement of MOS capacitors.
Huang, Like; Xu, Jie; Sun, Xiaoxiang; Du, Yangyang; Cai, Hongkun; Ni, Jian; Li, Juan; Hu, Ziyang; Zhang, Jianjun
2016-04-20
Currently, most efficient perovskite solar cells (PVKSCs) with a p-i-n structure require simultaneously electron transport layers (ETLs) and hole transport layers (HTLs) to help collecting photogenerated electrons and holes for obtaining high performance. ETL free planar PVKSC is a relatively new and simple structured solar cell that gets rid of the complex and high temperature required ETL (such as compact and mesoporous TiO2). Here, we demonstrate the critical role of high coverage of perovskite in efficient ETL free PVKSCs from an energy band and equivalent circuit model perspective. From an electrical point of view, we confirmed that the low coverage of perovskite does cause localized short circuit of the device. With coverage optimization, a planar p-i-n(++) device with a power conversion efficiency of over 11% was achieved, implying that the ETL layer may not be necessary for an efficient device as long as the perovskite coverage is approaching 100%.
NASA Astrophysics Data System (ADS)
Mayer, Marie Annette
New technologies motivate the development of new semiconducting materials, for which structural, electrical and chemical properties are not well understood. In addition to new materials systems, there are huge opportunities for new applications, especially in solar energy conversion. In this dissertation I explore the role of band structure engineering of semiconducting oxides for solar energy. Due to the abundance and electrochemical stability of oxides, the appropriate modification could make them appealing for applications in both photovoltaics and photoelectrochemical hydrogen production. This dissertation describes the design, synthesis and evaluation of the alloy ZnO1-xSe x for these purposes. I review several methods of band structure engineering including strain, quantum confinement and alloying. A detailed description of the band anticrossing (BAC) model for highly mismatched alloys is provided, including the derivation of the BAC model as well as recent work and potential applications. Thin film ZnOxSe1-x samples are grown by pulsed laser deposition (PLD). I describe in detail the effect of growth conditions (temperature, pressure and laser fluence) on the chemistry, structure and optoelectronic properties of ZnOxSe1-x. The films are grown using different combinations of PLD conditions and characterized with a variety of techniques. Phase pure films with low roughness and high crystallinity were obtained at temperatures below 450¢ªC, pressures less than 10-4 Torr and laser fluences on the order of 1.5 J/cm 2. Electrical conduction was still observed despite heavy concentrations of grain boundaries. The band structure of ZnO1-xSex is then examined in detail. The bulk electron affinity of a ZnO thin film was measured to be 4.5 eV by pinning the Fermi level with native defects. This is explained in the framework of the amphoteric defect model. A shift in the ZnO1-xSe x valence band edge with x is observed using synchrotron x-ray absorption and emission
The calculation of band gap energy in zinc oxide films
NASA Astrophysics Data System (ADS)
Arif, Ali; Belahssen, Okba; Gareh, Salim; Benramache, Said
2015-01-01
We investigated the optical properties of undoped zinc oxide thin films as the n-type semiconductor; the thin films were deposited at different precursor molarities by ultrasonic spray and spray pyrolysis techniques. The thin films were deposited at different substrate temperatures ranging between 200 and 500 °C. In this paper, we present a new approach to control the optical gap energy of ZnO thin films by concentration of the ZnO solution and substrate temperatures from experimental data, which were published in international journals. The model proposed to calculate the band gap energy with the Urbach energy was investigated. The relation between the experimental data and theoretical calculation suggests that the band gap energies are predominantly estimated by the Urbach energies, film transparency, and concentration of the ZnO solution and substrate temperatures. The measurements by these proposal models are in qualitative agreements with the experimental data; the correlation coefficient values were varied in the range 0.96-0.99999, indicating high quality representation of data based on Equation (2), so that the relative errors of all calculation are smaller than 4%. Thus, one can suppose that the undoped ZnO thin films are chemically purer and have many fewer defects and less disorder owing to an almost complete chemical decomposition and contained higher optical band gap energy.
Altman, Alison B.; Pemmaraju, C. D.; Alayoglu, Selim; ...
2018-01-15
Correlated electron phenomena in lanthanide and actinide materials are driven by a complex interplay between the f and d orbitals. Here in this study, aluminum K-edge x-ray absorption spectroscopy and density functional theory calculations are used to evaluate the electronic structure of the dialuminides, MAl 2 (M = Ce, Sm, Eu, Yb, Lu, U, and Pu). The results show how the energy and occupancy of the 4f or 5f orbitals impacts mixing of Al 3p character into the 5d or 6d conduction bands, which has implications for understanding the magnetic and structural properties of correlated electron systems.
NASA Technical Reports Server (NTRS)
Cavicchia, M. A.; Alfano, R. R.
1995-01-01
The relaxation dynamics of hot electrons in the X6 and X7 satellite and upper conduction bands in GaP was directly measured by femtosecond UV-pump-IR-probe absorption spectroscopy. From a fit to the induced IR-absorption spectra the dominant scattering mechanism giving rise to the absorption at early delay times was determined to be intervalley scattering of electrons out of the X7 upper conduction-band valley. For long delay times the dominant scattering mechanism is electron-hole scattering. Electron transport dynamics of the upper conduction band of GaP has been time resolved.
NASA Astrophysics Data System (ADS)
Nishio, Yui; Sato, Takato; Hirayama, Naomi; Iida, Tsutomu; Takanashi, Yoshifumi
2016-04-01
In strained high-electron-mobility transistors (HEMTs) with InAs as the channel, excess electrons and holes are generated in the drain region by impact ionization. In the source region, electrons are injected to recombine with accumulated holes by the Auger process. This causes the shift of the gate potential, V GS,shift, for HEMTs. For a system where electrons and holes coexist, we established a theory taking into account the nonparabolicity of the conduction band in the InAs channel. This theory enables us to rigorously determine not only the energy states and the concentration profiles for both carriers but also the V GS,shift due to an accumulation of holes. We have derived the Auger recombination theory which takes into account the Fermi-Dirac statistics and is applicable to an arbitrary shape of potential energy. The Auger recombination lifetime τA for InAs-PHEMTs was estimated as a function of the sheet hole concentration, p s, and τA was on the order of psec for p s exceeding 1012 cm-2.
NASA Astrophysics Data System (ADS)
Szczesniak, Dominik
Recently, monolayer transition metal dichalcogenides have attracted much attention due to their potential use in both nano- and opto-electronics. In such applications, the electronic and transport properties of group-VIB transition metal dichalcogenides (MX2 , where M=Mo, W; X=S, Se, Te) are particularly important. Herein, new insight into these properties is presented by studying the complex band structures (CBS's) of MX2 monolayers while accounting for spin-orbit coupling effects. By using the symmetry-based tight-binding model a nonlinear generalized eigenvalue problem for CBS's is obtained. An efficient method for solving such class of problems is presented and gives a complete set of physically relevant solutions. Next, these solutions are characterized and classified into propagating and evanescent states, where the latter states present not only monotonic but also oscillatory decay character. It is observed that some of the oscillatory evanescent states create characteristic complex loops at the direct band gaps, which describe the tunneling currents in the MX2 materials. The importance of CBS's and tunneling currents is demonstrated by the analysis of the quantum transport across MX2 monolayers within phase field matching theory. Present work has been prepared within the Qatar Energy and Environment Research Institute (QEERI) grand challenge ATHLOC project (Project No. QEERI- GC-3008).
Photoinduced electron transfer at the tetrapyrrole-TiO2 interface: Effect of the energy alignment
NASA Astrophysics Data System (ADS)
Nieto-Pescador, Jesus S.
Photoinduced electron transfer is a ubiquitous process behind several physical, chemical, and biological processes. Its potential applications, ranging from solar cell technologies to photodynamic cancer therapy, require a thorough understanding of the basics of the reaction. This dissertation addresses open questions for a particular case of electron transfer processes: Heterogeneous Electron Transfer (HET). In this process, an electron is transferred between a localized donor and a multitude of delocalized acceptor states. HET between photoexcited tetrapyrroles and colloidal TiO2 has been investigated using femtosecond transient absorption spectroscopy. Specifically, this work explores the not well-understood influence of the availability of states on the HET reaction. This problem is addressed by measuring electron injection times as a function of the energy difference between the LUMO and the conduction band of TiO2. The change in the energy alignment was done using two experimental strategies. The first one employs a recently synthesized phlorin with two different excited states above the conduction band of TiO2. This molecule allows comparing HET rates from two different excited states. The second strategy measures the electron injection rates after exciting the same electronic state of a set of specially designed porphyrins. The novelty of the approach is that the difference in energy alignment is attained by the introduction of dipole groups within the bridge group of the molecule. This strategy generates a difference in energy alignment of up to 200 meV. The reported measurements were carried in a high vacuum environment with an apparatus capable of resolving sub 30 fs processes. Disentanglement of the electron transfer processes was done, after careful study of the relaxation dynamics of the molecules in solution, by monitoring the decay of the excited state absorption and the rise of the cation spectral signatures. Within our time resolution, our results
NASA Astrophysics Data System (ADS)
Soda, Kazuo; Kobayashi, Daichi; Mizui, Tatsuya; Kato, Masahiko; Shirako, Yuichi; Niwa, Ken; Hasegawa, Masashi; Akaogi, Masaki; Kojitani, Hiroshi; Ikenaga, Eiji; Muro, Takayuki
2018-04-01
The valence-band electronic structures of high-pressure-phase PdF2-type (HP-PdF2-type) platinum-group metal dioxides MO2 (M = Ru, Rh, Ir, and Pt) were studied by synchrotron radiation photoelectron spectroscopy and first-principles calculations. The obtained photoelectron spectra for HP-PdF2-type RuO2, RhO2, and IrO2 agree well with the calculated valence-band densities of states (DOSs) for these compounds, indicating their metallic properties, whereas the DOS of HP-PdF2-type PtO2 (calculated in the presence and absence of spin-orbit interactions) predicts that this material may be metallic or semimetallic, which is inconsistent with the electric conductivity reported to date and the charging effect observed in current photoelectron measurements. Compared with the calculated results, the valence-band spectrum of PtO2 appears to have shifted toward the high-binding-energy side and reveals a gradual intensity decrease toward the Fermi energy EF, implying a semiconductor-like electronic structure. Spin-dependent calculations predict a ferromagnetic ground state with a magnetization of 0.475 μB per formula unit for HP-PdF2-type RhO2.
NASA Astrophysics Data System (ADS)
Du, L. C.; Xi, W. D.; Zhang, J. B.; Matsuzaki, H.; Furube, A.
2018-06-01
Photoinduced electron transfer from gold nanoparticles (NPs) to semiconductor under plasmon excitation is an important phenomenon in photocatalysis and solar cell applications. Femtosecond plasmon-induced electron transfer from gold NPs to the conduction band of different semiconductor like TiO2, SnO2, and ZnO was monitored at 3440 nm upon optical excitation of the surface plasmon band of gold NPs. It was found that electron injection was completed within 240 fs and the electron injection yield reached 10-30% under 570 nm excitation. It means TiO2 is not the only proper semiconductor as electron acceptors in such gold/semiconductor nanoparticle systems.
NASA Astrophysics Data System (ADS)
Juricic, Vladimir; van Miert, Guido; Morais Smith, Cristiane
2015-03-01
Graphynes represent an emerging family of carbon allotropes that differ from graphene by the presence of the triple bonds (-C ≡C-) in their band structure. They have recently attracted much interest due to the tunability of the Dirac cones in the band structure. I will show that the spin-orbit coupling in β-graphyne could produce various effects related to the topological properties of its electronic bands. Intrinsic spin-orbit coupling yields high- and tunable Chern-number bands, which may host both topological and Chern insulators, in the presence and absence of time-reversal symmetry, respectively. Furthermore, Rashba spin-orbit coupling can be used to control the position and the number of Dirac cones in the Brillouin zone. Finally, I will also discuss the electronic properties of α - and γ - graphyne in the presence of the spin-orbit coupling within recently developed general theory of spin-orbit couplings in graphynes. Work supported by the Netherlands Organization for Scientific Research (NWO).
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.
Energy band gap and optical transition of metal ion modified double crossover DNA lattices.
Dugasani, Sreekantha Reddy; Ha, Taewoo; Gnapareddy, Bramaramba; Choi, Kyujin; Lee, Junwye; Kim, Byeonghoon; Kim, Jae Hoon; Park, Sung Ha
2014-10-22
We report on the energy band gap and optical transition of a series of divalent metal ion (Cu(2+), Ni(2+), Zn(2+), and Co(2+)) modified DNA (M-DNA) double crossover (DX) lattices fabricated on fused silica by the substrate-assisted growth (SAG) method. We demonstrate how the degree of coverage of the DX lattices is influenced by the DX monomer concentration and also analyze the band gaps of the M-DNA lattices. The energy band gap of the M-DNA, between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO), ranges from 4.67 to 4.98 eV as judged by optical transitions. Relative to the band gap of a pristine DNA molecule (4.69 eV), the band gap of the M-DNA lattices increases with metal ion doping up to a critical concentration and then decreases with further doping. Interestingly, except for the case of Ni(2+), the onset of the second absorption band shifts to a lower energy until a critical concentration and then shifts to a higher energy with further increasing the metal ion concentration, which is consistent with the evolution of electrical transport characteristics. Our results show that controllable metal ion doping is an effective method to tune the band gap energy of DNA-based nanostructures.
NASA Astrophysics Data System (ADS)
Klubnuan, Sarunya; Suwanboon, Sumetha; Amornpitoksuk, Pongsaton
2016-03-01
The dependence of the crystallite size and the band tail energy on the optical properties, particle shape and oxygen vacancy of different ZnO nanostructures to catalyse photocatalytic degradation was investigated. The ZnO nanoplatelets and mesh-like ZnO lamellae were synthesized from the PEO19-b-PPO3 modified zinc acetate dihydrate using aqueous KOH and CO(NH2)2 solutions, respectively via a hydrothermal method. The band tail energy of the ZnO nanostructures had more influence on the band gap energy than the crystallite size. The photocatalytic degradation of methylene blue increased as a function of the irradiation time, the amount of oxygen vacancy and the intensity of the (0 0 0 2) plane. The ZnO nanoplatelets exhibited a better photocatalytic degradation of methylene blue than the mesh-like ZnO lamellae due to the migration of the photoelectrons and holes to the (0 0 0 1) and (0 0 0 -1) planes, respectively under the internal electric field, that resulted in the enhancement of the photocatalytic activities.
On Valence-Band Splitting in Layered MoS2.
Zhang, Youwei; Li, Hui; Wang, Haomin; Liu, Ran; Zhang, Shi-Li; Qiu, Zhi-Jun
2015-08-25
As a representative two-dimensional semiconducting transition-metal dichalcogenide (TMD), the electronic structure in layered MoS2 is a collective result of quantum confinement, interlayer interaction, and crystal symmetry. A prominent energy splitting in the valence band gives rise to many intriguing electronic, optical, and magnetic phenomena. Despite numerous studies, an experimental determination of valence-band splitting in few-layer MoS2 is still lacking. Here, we show how the valence-band maximum (VBM) splits for one to five layers of MoS2. Interlayer coupling is found to contribute significantly to phonon energy but weakly to VBM splitting in bilayers, due to a small interlayer hopping energy for holes. Hence, spin-orbit coupling is still predominant in the splitting. A temperature-independent VBM splitting, known for single-layer MoS2, is, thus, observed for bilayers. However, a Bose-Einstein type of temperature dependence of VBM splitting prevails in three to five layers of MoS2. In such few-layer MoS2, interlayer coupling is enhanced with a reduced interlayer distance, but thermal expansion upon temperature increase tends to decouple adjacent layers and therefore decreases the splitting energy. Our findings that shed light on the distinctive behaviors about VBM splitting in layered MoS2 may apply to other hexagonal TMDs as well. They will also be helpful in extending our understanding of the TMD electronic structure for potential applications in electronics and optoelectronics.
NASA Astrophysics Data System (ADS)
Guzzo, M.; Kas, J. J.; Sottile, F.; Silly, M. G.; Sirotti, F.; Rehr, J. J.; Reining, L.
2012-09-01
We present experimental data and theoretical results for valence-band satellites in semiconductors, using the prototypical example of bulk silicon. In a previous publication we introduced a new approach that allows us to describe satellites in valence photoemission spectroscopy, in good agreement with experiment. Here we give more details; we show how the the spectra change with photon energy, and how the theory explains this behaviour. We also describe how we include several effects which are important to obtain a correct comparison between theory and experiment, such as secondary electrons and photon cross sections. In particular the inclusion of extrinsic losses and their dependence on the photon energy are key to the description of the energy dependence of spectra.
NASA Astrophysics Data System (ADS)
Li, Kexue; Liu, Lei; Yu, Peter Y.; Chen, Xiaobo; Shen, D. Z.
2016-05-01
By converting the energy of nuclear radiation to excited electrons and holes, semiconductor detectors have provided a highly efficient way for detecting them, such as photons or charged particles. However, for detecting the radiated neutrons, those conventional semiconductors hardly behave well, as few of them possess enough capability for capturing these neutral particles. While the element Gd has the highest nuclear cross section, here for searching proper neutron-detecting semiconductors, we investigate theoretically the Gd chalcogenides whose electronic band structures have never been characterized clearly. Among them, we identify that γ-phase Gd2Se3 should be the best candidate for neutron detecting since it possesses not only the right bandgap of 1.76 eV for devices working under room temperature but also the desired indirect gap nature for charge carriers surviving longer. We propose further that semiconductor neutron detectors with single-neutron sensitivity can be realized with such a Gd-chalcogenide on the condition that their crystals can be grown with good quality.
Li, Kexue; Liu, Lei; Yu, Peter Y; Chen, Xiaobo; Shen, D Z
2016-05-11
By converting the energy of nuclear radiation to excited electrons and holes, semiconductor detectors have provided a highly efficient way for detecting them, such as photons or charged particles. However, for detecting the radiated neutrons, those conventional semiconductors hardly behave well, as few of them possess enough capability for capturing these neutral particles. While the element Gd has the highest nuclear cross section, here for searching proper neutron-detecting semiconductors, we investigate theoretically the Gd chalcogenides whose electronic band structures have never been characterized clearly. Among them, we identify that γ-phase Gd2Se3 should be the best candidate for neutron detecting since it possesses not only the right bandgap of 1.76 eV for devices working under room temperature but also the desired indirect gap nature for charge carriers surviving longer. We propose further that semiconductor neutron detectors with single-neutron sensitivity can be realized with such a Gd-chalcogenide on the condition that their crystals can be grown with good quality.
Electronic structure descriptor for the discovery of narrow-band red-emitting phosphors
Wang, Zhenbin; Chu, Iek -Heng; Zhou, Fei; ...
2016-05-09
Narrow-band red-emitting phosphors are a critical component of phosphor-converted light-emitting diodes for highly efficient illumination-grade lighting. In this work, we report the discovery of a quantitative descriptor for narrow-band Eu 2+-activated emission identified through a comparison of the electronic structures of known narrow-band and broad-band phosphors. We find that a narrow emission bandwidth is characterized by a large splitting of more than 0.1 eV between the two highest Eu 2+ 4 f 7 bands. By incorporating this descriptor in a high-throughput first-principles screening of 2259 nitride compounds, we identify five promising new nitride hosts for Eu 2+-activated red-emitting phosphors thatmore » are predicted to exhibit good chemical stability, thermal quenching resistance, and quantum efficiency, as well as narrow-band emission. Lastly, our findings provide important insights into the emission characteristics of rare-earth activators in phosphor hosts and a general strategy to the discovery of phosphors with a desired emission peak and bandwidth.« less
Electronic structure descriptor for the discovery of narrow-band red-emitting phosphors
DOE Office of Scientific and Technical Information (OSTI.GOV)
Wang, Zhenbin; Chu, Iek -Heng; Zhou, Fei
Narrow-band red-emitting phosphors are a critical component of phosphor-converted light-emitting diodes for highly efficient illumination-grade lighting. In this work, we report the discovery of a quantitative descriptor for narrow-band Eu 2+-activated emission identified through a comparison of the electronic structures of known narrow-band and broad-band phosphors. We find that a narrow emission bandwidth is characterized by a large splitting of more than 0.1 eV between the two highest Eu 2+ 4 f 7 bands. By incorporating this descriptor in a high-throughput first-principles screening of 2259 nitride compounds, we identify five promising new nitride hosts for Eu 2+-activated red-emitting phosphors thatmore » are predicted to exhibit good chemical stability, thermal quenching resistance, and quantum efficiency, as well as narrow-band emission. Lastly, our findings provide important insights into the emission characteristics of rare-earth activators in phosphor hosts and a general strategy to the discovery of phosphors with a desired emission peak and bandwidth.« less
SUPRATHERMAL ELECTRON STRAHL WIDTHS IN THE PRESENCE OF NARROW-BAND WHISTLER WAVES IN THE SOLAR WIND
DOE Office of Scientific and Technical Information (OSTI.GOV)
Kajdič, P.; Alexandrova, O.; Maksimovic, M.
2016-12-20
We perform the first statistical study of the effects of the interaction of suprathermal electrons with narrow-band whistler mode waves in the solar wind (SW). We show that this interaction does occur and that it is associated with enhanced widths of the so-called strahl component. The latter is directed along the interplanetary magnetic field away from the Sun. We do the study by comparing the strahl pitch angle widths in the SW at 1 AU in the absence of large scale discontinuities and transient structures, such as interplanetary shocks, interplanetary coronal mass ejections, stream interaction regions, etc. during times whenmore » the whistler mode waves were present and when they were absent. This is done by using the data from two Cluster instruments: Spatio Temporal Analysis of Field Fluctuations experiment (STAFF) data in the frequency range between ∼0.1 and ∼200 Hz were used for determining the wave properties and Plasma Electron And Current Experiment (PEACE) data sets at 12 central energies between ∼57 eV (equivalent to ∼10 typical electron thermal energies in the SW, E{sub T}) and ∼676 eV (∼113 E{sub T}) for pitch angle measurements. Statistical analysis shows that, during the intervals with the whistler waves, the strahl component on average exhibits pitch angle widths between 2° and 12° larger than during the intervals when these waves are not present. The largest difference is obtained for the electron central energy of ∼344 eV (∼57 ET).« less
ERIC Educational Resources Information Center
Precker, Jurgen W.
2007-01-01
The wavelength of the light emitted by a light-emitting diode (LED) is intimately related to the band-gap energy of the semiconductor from which the LED is made. We experimentally estimate the band-gap energies of several types of LEDs, and compare them with the energies of the emitted light, which ranges from infrared to white. In spite of…
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.
Sterilization of foods with low-energy electrons (``soft-electrons'')
NASA Astrophysics Data System (ADS)
Hayashi, Toru; Takahashi, Yoko; Todoriki, Setsuko
1998-06-01
Electrons with an energy of 300 keV or lower were defined as "Soft-electrons", which showed several advantages over conventional irradiation with gamma-rays or high-energy electrons in decontamination of grains and spices. Energies of electrons necessary to reduce microbial loads to levels lower than 10 CFU/g were 60 keV for brown rice, 75 keV for wheat, 100 keV for white pepper, coriander and basil, 130 keV for buckwheat, 160 keV for rough rice, and 210 keV for black pepper. Electrons with such energies did not significantly influence the quality.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Yamaguchi, Hisato; Ogawa, Shuichi; Watanabe, Daiki
We report valence band electronic structure evolution of graphene oxide (GO) upon its thermal reduction. Degree of oxygen functionalization was controlled by annealing temperatures, and an electronic structure evolution was monitored using real-time ultraviolet photoelectron spectroscopy. We observed a drastic increase in density of states around the Fermi level upon thermal annealing at ~600 °C. The result indicates that while there is an apparent band gap for GO prior to a thermal reduction, the gap closes after an annealing around that temperature. This trend of band gap closure was correlated with electrical, chemical, and structural properties to determine a setmore » of GO material properties that is optimal for optoelectronics. The results revealed that annealing at a temperature of ~500 °C leads to the desired properties, demonstrated by a uniform and an order of magnitude enhanced photocurrent map of an individual GO sheet compared to as-synthesized counterpart.« less
Yamaguchi, Hisato; Ogawa, Shuichi; Watanabe, Daiki; ...
2016-09-01
We report valence band electronic structure evolution of graphene oxide (GO) upon its thermal reduction. Degree of oxygen functionalization was controlled by annealing temperatures, and an electronic structure evolution was monitored using real-time ultraviolet photoelectron spectroscopy. We observed a drastic increase in density of states around the Fermi level upon thermal annealing at ~600 °C. The result indicates that while there is an apparent band gap for GO prior to a thermal reduction, the gap closes after an annealing around that temperature. This trend of band gap closure was correlated with electrical, chemical, and structural properties to determine a setmore » of GO material properties that is optimal for optoelectronics. The results revealed that annealing at a temperature of ~500 °C leads to the desired properties, demonstrated by a uniform and an order of magnitude enhanced photocurrent map of an individual GO sheet compared to as-synthesized counterpart.« less
Shear-band thickness and shear-band cavities in a Zr-based metallic glass
Liu, C.; Roddatis, V.; Kenesei, P.; ...
2017-08-14
Strain localization into shear bands in metallic glasses is typically described as a mechanism that occurs at the nano-scale, leaving behind a shear defect with a thickness of 10–20 nm. Here we sample the structure of a single system-spanning shear band that has carried all plastic flow with high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM) and high-energy x-ray tomography (XRT). It is found that the shear-band thickness and the density change relative to the matrix sensitively depend on position along the shear band. A wide distribution of shear-band thickness (10 nm–210 nm) and density change (–1% to –12%)more » is revealed. There is no obvious correlation between shear-band thickness and density change, but larger thicknesses correspond typically to higher density changes. More than 100 micron-size shear-band cavities were identified on the shear-band plane, and their three-dimensional arrangement suggests a strongly fluctuating local curvature of the shear plane. As a result, these findings urge for a more complex view of a shear band than a simple nano-scale planar defect.« less
Shear-band thickness and shear-band cavities in a Zr-based metallic glass
DOE Office of Scientific and Technical Information (OSTI.GOV)
Liu, C.; Roddatis, V.; Kenesei, P.
Strain localization into shear bands in metallic glasses is typically described as a mechanism that occurs at the nano-scale, leaving behind a shear defect with a thickness of 10–20 nm. Here we sample the structure of a single system-spanning shear band that has carried all plastic flow with high-angle annular dark field scanning transmission electron microscopy (HAADF-STEM) and high-energy x-ray tomography (XRT). It is found that the shear-band thickness and the density change relative to the matrix sensitively depend on position along the shear band. A wide distribution of shear-band thickness (10 nm–210 nm) and density change (–1% to –12%)more » is revealed. There is no obvious correlation between shear-band thickness and density change, but larger thicknesses correspond typically to higher density changes. More than 100 micron-size shear-band cavities were identified on the shear-band plane, and their three-dimensional arrangement suggests a strongly fluctuating local curvature of the shear plane. As a result, these findings urge for a more complex view of a shear band than a simple nano-scale planar defect.« less
Martí, A; Antolín, E; Stanley, C R; Farmer, C D; López, N; Díaz, P; Cánovas, E; Linares, P G; Luque, A
2006-12-15
We present intermediate-band solar cells manufactured using quantum dot technology that show for the first time the production of photocurrent when two sub-band-gap energy photons are absorbed simultaneously. One photon produces an optical transition from the intermediate-band to the conduction band while the second pumps an electron from the valence band to the intermediate-band. The detection of this two-photon absorption process is essential to verify the principles of operation of the intermediate-band solar cell. The phenomenon is the cornerstone physical principle that ultimately allows the production of photocurrent in a solar cell by below band gap photon absorption, without degradation of its output voltage.
Phonon-induced ultrafast band gap control in LaTiO3
NASA Astrophysics Data System (ADS)
Gu, Mingqiang; Rondinelli, James M.
We propose a route for ultrafast band gap engineering in correlated transition metal oxides by using optically driven phonons. We show that the ∖Gamma-point electron band energies can be deterministically tuned in the nonequilibrium state. Taking the Mott insulator LaTiO3 as an example, we show that such phonon-assisted processes dynamically induce an indirect-to-direct band gap transition or even a metal-to-insulator transition, depending on the electron correlation strength. We explain the origin of the dynamical band structure control and also establish its generality by examining related oxides. Lastly, we describe experimental routes to realize the band structure control with impulsive stimulated Raman scattering.
NASA Astrophysics Data System (ADS)
Öncan, Mehmet; Koç, Fatih; Şahin, Mehmet; Köksal, Koray
2017-05-01
This work introduces an analysis of the relationship of first-principles calculations based on DFT method with the results of free particle model for ring-shaped aromatic molecules. However, the main aim of the study is to reveal the angular electronic band structure of the ring-shaped molecules. As in the case of spherical molecules such as fullerene, it is possible to observe a parabolic dispersion of electronic states with the variation of angular quantum number in the planar ring-shaped molecules. This work also discusses the transition probabilities between the occupied and virtual states by analyzing the angular electronic band structure and the possibility of ring currents in the case of spin angular momentum (SAM) or orbital angular momentum (OAM) carrying light. Current study focuses on the benzene molecule to obtain its angular electronic band structure. The obtained electronic band structure can be considered as a useful tool to see the transition probabilities between the electronic states and possible contribution of the states to the ring currents. The photoinduced current due to the transfer of SAM into the benzene molecule has been investigated by using analytical calculations within the frame of time-dependent perturbation theory.
Energy dependence of the band-limited noise in black hole X-ray binaries★
NASA Astrophysics Data System (ADS)
Stiele, H.; Yu, W.
2015-10-01
Black hole low-mass X-ray binaries show a variety of variability features, which manifest as narrow peak-like structures superposed on broad noise components in power density spectra in the hard X-ray emission. In this work, we study variability properties of the band-limited noise component during the low-hard state for a sample of black hole X-ray binaries. We investigate the characteristic frequency and amplitude of the band-limited noise component and study covariance spectra. For observations that show a noise component with a characteristic frequency above 1 Hz in the hard energy band (4-8 keV), we found this very same component at a lower frequency in the soft band (1-2 keV). This difference in characteristic frequency is an indication that while both the soft and the hard band photons contribute to the same band-limited noise component, which likely represents the modulation of the mass accretion rate, the origin of the soft photons is actually further away from the black hole than the hard photons. Thus, the soft photons are characterized by larger radii, lower frequencies and softer energies, and are probably associated with a smaller optical depth for Comptonization up-scattering from the outer layer of the corona, or suggest a temperature gradient of the corona. We interpret this energy dependence within the picture of energy-dependent power density states as a hint that the contribution of the up-scattered photons originating in the outskirts of the Comptonizing corona to the overall emission in the soft band is becoming significant.
New insights into the opening band gap of graphene oxides
NASA Astrophysics Data System (ADS)
Tran, Ngoc Thanh Thuy; Lin, Shih-Yang; Lin, Ming-Fa
Electronic properties of oxygen absorbed few-layer graphenes are investigated using first-principle calculations. They are very sensitive to the changes in the oxygen concentration, number of graphene layer, and stacking configuration. The feature-rich band structures exhibit the destruction or distortion of the Dirac cone, opening of band gap, anisotropic energy dispersions, O- and (C,O)-dominated energy dispersions, and extra critical points. The band decomposed charge distributions reveal the π-bonding dominated energy gap. The orbital-projected density of states (DOS) have many special structures mainly coming from a composite energy band, the parabolic and partially flat ones. The DOS and spatial charge distributions clearly indicate the critical orbital hybridizations in O-O, C-O and C-C bonds, being responsible for the diversified properties. All of the few-layer graphene oxides are semi-metals except for the semiconducting monolayer ones.
NASA Astrophysics Data System (ADS)
Nery, Jean Paul; Allen, Philip B.
2016-09-01
We develop a simple method to study the zero-point and thermally renormalized electron energy ɛk n(T ) for k n the conduction band minimum or valence maximum in polar semiconductors. We use the adiabatic approximation, including an imaginary broadening parameter i δ to suppress noise in the density-functional integrations. The finite δ also eliminates the polar divergence which is an artifact of the adiabatic approximation. Nonadiabatic Fröhlich polaron methods then provide analytic expressions for the missing part of the contribution of the problematic optical phonon mode. We use this to correct the renormalization obtained from the adiabatic approximation. Test calculations are done for zinc-blende GaN for an 18 ×18 ×18 integration grid. The Fröhlich correction is of order -0.02 eV for the zero-point energy shift of the conduction band minimum, and +0.03 eV for the valence band maximum; the correction to renormalization of the 3.28 eV gap is -0.05 eV, a significant fraction of the total zero point renormalization of -0.15 eV.
Mesospheric ozone destruction by high-energy electron precipitation associated with pulsating aurora
NASA Astrophysics Data System (ADS)
Turunen, Esa; Kero, Antti; Verronen, Pekka T.; Miyoshi, Yoshizumi; Oyama, Shin-Ichiro; Saito, Shinji
2016-10-01
Energetic particle precipitation into the upper atmosphere creates excess amounts of odd nitrogen and odd hydrogen. These destroy mesospheric and upper stratospheric ozone in catalytic reaction chains, either in situ at the altitude of the energy deposition or indirectly due to transport to other altitudes and latitudes. Recent statistical analysis of satellite data on mesospheric ozone reveals that the variations during energetic electron precipitation from Earth's radiation belts can be tens of percent. Here we report model calculations of ozone destruction due to a single event of pulsating aurora early in the morning on 17 November 2012. The presence of high-energy component in the precipitating electron flux (>200 keV) was detected as ionization down to 68 km altitude, by the VHF incoherent scatter radar of European Incoherent Scatter (EISCAT) Scientific Association (EISCAT VHF) in Tromsø, Norway. Observations by the Van Allen Probes satellite B showed the occurrence of rising tone lower band chorus waves, which cause the precipitation. We model the effect of high-energy electron precipitation on ozone concentration using a detailed coupled ion and neutral chemistry model. Due to a 30 min, recorded electron precipitation event we find 14% odd oxygen depletion at 75 km altitude. The uncertainty of the higher-energy electron fluxes leads to different possible energy deposition estimates during the pulsating aurora event. We find depletion of odd oxygen by several tens of percent, depending on the precipitation characteristics used in modeling. The effect is notably maximized at the sunset time following the occurrence of the precipitation.
Flat band in disorder-driven non-Hermitian Weyl semimetals
NASA Astrophysics Data System (ADS)
Zyuzin, A. A.; Zyuzin, A. Yu.
2018-01-01
We study the interplay of disorder and band-structure topology in a Weyl semimetal with a tilted conical spectrum around the Weyl points. The spectrum of particles is given by the eigenvalues of a non-Hermitian matrix, which contains contributions from a Weyl Hamiltonian and complex self-energy due to electron elastic scattering on disorder. We find that the tilt-induced matrix structure of the self-energy gives rise to either a flat band or a nodal line segment at the interface of the electron and hole pockets in the bulk band structure of type-II Weyl semimetals depending on the Weyl cone inclination. For the tilt in a single direction in momentum space, each Weyl point expands into a flat band lying on the plane, which is transverse to the direction of the tilt. The spectrum of the flat band is fully imaginary and is separated from the in-plane dispersive part of the spectrum by the "exceptional nodal ring" where the matrix of the Green's function in momentum-frequency space is defective. The tilt in two directions might shrink a flat band into a nodal line segment with "exceptional edge points." We discuss the connection to the non-Hermitian topological theory.
NASA Astrophysics Data System (ADS)
Smink, A. E. M.; Stehno, M. P.; de Boer, J. C.; Brinkman, A.; van der Wiel, W. G.; Hilgenkamp, H.
2018-06-01
By combined top- and backgating, we explore the correlation of superconductivity with band filling and electron confinement at the LaAlO3/SrTiO3 interface. We find that the top- and backgate voltages have distinctly different effects on the superconducting critical temperature, implying that the confining potential well has a profound effect on superconductivity. We investigate the origin of this behavior by comparing the gate dependence of Tc to the corresponding evolution of the band filling with gate voltage. For several backgate voltages, we observe maximum Tc to consistently coincide with a kink in tuning the band filling for high topgate voltage. Self-consistent Schrödinger-Poisson calculations relate this kink to a Lifshitz transition of the second dx y subband. These results establish a major role for confinement-induced subbands in the phase diagram of SrTiO3 surface states, and establish gating as a means to control the relative energy of these states.
Band gap opening in α-graphyne by adsorption of organic molecule
NASA Astrophysics Data System (ADS)
Majidi, R.; Karami, A. R.
2014-09-01
The lack of a band gap limits the application of graphyne in nanoelectronic devices. We have investigated possibility of opening a band gap in α-graphyne by adsorption of tetracyanoethylene. The electronic property of α-graphyne in the presence of different numbers of tetracyanoethylene has been studied using density functional theory. It is found that charge is transferred from graphyne sheet to tetracyanoethylene molecules. In the presence of this electron acceptor molecule, a semimetal α-graphyne shows semiconducting property. The energy band gap at the Dirac point is enhanced by increasing the number of tetracyanoethylene. Our results provide a simple method to create and control the band gap in α-graphyne.
Optical band gaps of organic semiconductor materials
NASA Astrophysics Data System (ADS)
Costa, José C. S.; Taveira, Ricardo J. S.; Lima, Carlos F. R. A. C.; Mendes, Adélio; Santos, Luís M. N. B. F.
2016-08-01
UV-Vis can be used as an easy and forthright technique to accurately estimate the band gap energy of organic π-conjugated materials, widely used as thin films/composites in organic and hybrid electronic devices such as OLEDs, OPVs and OFETs. The electronic and optical properties, including HOMO-LUMO energy gaps of π-conjugated systems were evaluated by UV-Vis spectroscopy in CHCl3 solution for a large number of relevant π-conjugated systems: tris-8-hydroxyquinolinatos (Alq3, Gaq3, Inq3, Al(qNO2)3, Al(qCl)3, Al(qBr)3, In(qNO2)3, In(qCl)3 and In(qBr)3); triphenylamine derivatives (DDP, p-TTP, TPB, TPD, TDAB, m-MTDAB, NPB, α-NPD); oligoacenes (naphthalene, anthracene, tetracene and rubrene); oligothiophenes (α-2T, β-2T, α-3T, β-3T, α-4T and α-5T). Additionally, some electronic properties were also explored by quantum chemical calculations. The experimental UV-Vis data are in accordance with the DFT predictions and indicate that the band gap energies of the OSCs dissolved in CHCl3 solution are consistent with the values presented for thin films.
2-D energy analyzer for low energy electrons
DOE Office of Scientific and Technical Information (OSTI.GOV)
Karkare, Siddharth, E-mail: ssk226@cornell.edu; Cultrera, Luca; Hwang, Yoon-Woo
2015-03-15
A 2-D electron energy analyzer is designed and constructed to measure the transverse and longitudinal energy distribution of low energy (<1 eV) electrons. The analyzer operates on the principle of adiabatic invariance and motion of low energy electrons in a strong longitudinal magnetic field. The operation of the analyzer is studied in detail and a design to optimize the energy resolution, signal to noise ratio, and physical size is presented. An energy resolution better than 6 meV has been demonstrated. Such an analyzer is a powerful tool to study the process of photoemission which limits the beam quality in modernmore » accelerators.« less
Microdosimetry of low-energy electrons.
Liamsuwan, Thiansin; Emfietzoglou, Dimitris; Uehara, Shuzo; Nikjoo, Hooshang
2012-12-01
To investigate differences in energy depositions and microdosimetric parameters of low-energy electrons in liquid and gaseous water using Monte Carlo track structure simulations. KURBUC-liq (Kyushu University and Radiobiology Unit Code for liquid water) was used for simulating electron tracks in liquid water. The inelastic scattering cross sections of liquid water were obtained from the dielectric response model of Emfietzoglou et al. (Radiation Research 2005;164:202-211). Frequencies of energy deposited in nanometre-size cylindrical targets per unit absorbed dose and associated lineal energies were calculated for 100-5000 eV monoenergetic electrons and the electron spectrum of carbon K edge X-rays. The results for liquid water were compared with those for water vapour. Regardless of electron energy, there is a limit how much energy electron tracks can deposit in a target. Phase effects on the frequencies of energy depositions are largely visible for the targets with diameters and heights smaller than 30 nm. For the target of 2.3 nm by 2.3 nm (similar to dimension of DNA segments), the calculated frequency- and dose-mean lineal energies for liquid water are up to 40% smaller than those for water vapour. The corresponding difference is less than 12% for the targets with diameters ≥ 30 nm. Condensed-phase effects are non-negligible for microdosimetry of low-energy electrons for targets with sizes smaller than a few tens of nanometres, similar to dimensions of DNA molecular structures and nucleosomes.
Permanent magnet focused X-band photoinjector
Yu, David U. L.; Rosenzweig, James
2002-09-10
A compact high energy photoelectron injector integrates the photocathode directly into a multicell linear accelerator with no drift space between the injection and the linac. High electron beam brightness is achieved by accelerating a tightly focused electron beam in an integrated, multi-cell, X-band rf linear accelerator (linac). The photoelectron linac employs a Plane-Wave-Transformer (PWT) design which provides strong cell-to-cell coupling, easing manufacturing tolerances and costs.
Auroral excitation of the N2 2P(0,0) and VK(0,9) bands
NASA Technical Reports Server (NTRS)
Solomon, Stanley C.
1989-01-01
The low-energy secondary electron flux caused by auroral electron precipitation is examined using data from the Atmosphere Explorer C satellite. An energetic electron transport algorithm is used to compute the differential electron flux produced by measured primaries. Emissions of N2 in the 2P(0,0) band at 337 nm and the VK(0,9) band at 335 nm predicted by the model are compared with photometric observation of their combined volume emission rate altitude profile made by the visible airglow experiment. Reasonable correspondence between model and measurement is obtained. Ratios of emissions at 337 nm and 630 nm to the N2(+) 1N(0,0) band at 428 nm are also studied. It is concluded that the 337/428 nm ratio responds to changes in the characteristic energy of primary auroral electrons only insofar as part of the 337 nm brightness is due to N2 VK(0,9) emission. The 630/428 nm ratio, which is strongly dependent on characteristic energy, also varies significantly with changes in atomic oxygen density.
Code of Federal Regulations, 2013 CFR
2013-07-01
... processing (EDP) tape and instrumentation tape (wide and intermediate band). 101-26.508 Section 101-26.508... Programs § 101-26.508 Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate band). Procurement by Federal agencies of EDP tape and instrumentation tape (wide and intermediate band...
Code of Federal Regulations, 2014 CFR
2014-07-01
... processing (EDP) tape and instrumentation tape (wide and intermediate band). 101-26.508 Section 101-26.508... Programs § 101-26.508 Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate band). Procurement by Federal agencies of EDP tape and instrumentation tape (wide and intermediate band...
Code of Federal Regulations, 2010 CFR
2010-07-01
... processing (EDP) tape and instrumentation tape (wide and intermediate band). 101-26.508 Section 101-26.508... Programs § 101-26.508 Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate band). Procurement by Federal agencies of EDP tape and instrumentation tape (wide and intermediate band...
Code of Federal Regulations, 2012 CFR
2012-07-01
... processing (EDP) tape and instrumentation tape (wide and intermediate band). 101-26.508 Section 101-26.508... Programs § 101-26.508 Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate band). Procurement by Federal agencies of EDP tape and instrumentation tape (wide and intermediate band...
Code of Federal Regulations, 2011 CFR
2011-07-01
... processing (EDP) tape and instrumentation tape (wide and intermediate band). 101-26.508 Section 101-26.508... Programs § 101-26.508 Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate band). Procurement by Federal agencies of EDP tape and instrumentation tape (wide and intermediate band...
NASA Astrophysics Data System (ADS)
Ravi, Koustuban; Wang, Qian; Ho, Seng-Tiong
2015-08-01
We report a new computational model for simulations of electromagnetic interactions with semiconductor quantum well(s) (SQW) in complex electromagnetic geometries using the finite-difference time-domain method. The presented model is based on an approach of spanning a large number of electron transverse momentum states in each SQW sub-band (multi-band) with a small number of discrete multi-electron states (multi-level, multi-electron). This enables accurate and efficient two-dimensional (2-D) and three-dimensional (3-D) simulations of nanophotonic devices with SQW active media. The model includes the following features: (1) Optically induced interband transitions between various SQW conduction and heavy-hole or light-hole sub-bands are considered. (2) Novel intra sub-band and inter sub-band transition terms are derived to thermalize the electron and hole occupational distributions to the correct Fermi-Dirac distributions. (3) The terms in (2) result in an explicit update scheme which circumvents numerically cumbersome iterative procedures. This significantly augments computational efficiency. (4) Explicit update terms to account for carrier leakage to unconfined states are derived, which thermalize the bulk and SQW populations to a common quasi-equilibrium Fermi-Dirac distribution. (5) Auger recombination and intervalence band absorption are included. The model is validated by comparisons to analytic band-filling calculations, simulations of SQW optical gain spectra, and photonic crystal lasers.
Effect of doping on electronic properties of HgSe
DOE Office of Scientific and Technical Information (OSTI.GOV)
Nag, Abhinav, E-mail: abhinavn76@gmail.com; Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com; Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com
2016-05-23
First principle study of electronic properties of pure and doped HgSe have been performed using all electron Full Potential Linearized Augmented Plane Wave (FP-LAPW) method using ELK code. The electronic exchange and co-relations are considered using Generalized Gradient Approach (GGA). Lattice parameter, Density of States (DOS) and Band structure calculations have been performed. The total energy curve (Energy vs Lattice parameter), DOS and band structure calculations are in good agreement with the experimental values and those obtained using other DFT codes. The doped material is studied within the Virtual Crystal Approximation (VCA) with doping levels of 10% to 25% ofmore » electrons (hole) per unit cell. Results predict zero band gap in undopedHgSe and bands meet at Fermi level near the symmetry point Γ. For doped HgSe, we found that by electron (hole) doping, the point where conduction and valence bands meet can be shifted below (above) the fermi level.« less
X -band rf driven free electron laser driver with optics linearization
Sun, Yipeng; Emma, Paul; Raubenheimer, Tor; ...
2014-11-13
In this paper, a compact hard X-ray free electron lasers (FEL) design is proposed with all X-band rf acceleration and two stage bunch compression. It eliminates the need of a harmonic rf linearization section by employing optics linearization in its first stage bunch compression. Quadrupoles and sextupoles are employed in a bunch compressor one (BC1) design, in such a way that second order longitudinal dispersion of BC1 cancels the second order energy correlation in the electron beam. Start-to-end 6-D simulations are performed with all the collective effects included. Emittance growth in the horizontal plane due to coherent synchrotron radiation ismore » investigated and minimized, to be on a similar level with the successfully operating Linac coherent light source (LCLS). At a FEL radiation wavelength of 0.15 nm, a saturation length of 40 meters can be achieved by employing an undulator with a period of 1.5 cm. Without tapering, a FEL radiation power above 10 GW is achieved with a photon pulse length of 50 fs, which is LCLS-like performance. The overall length of the accelerator plus undulator is around 250 meters which is much shorter than the LCLS length of 1230 meters. That makes it possible to build hard X-ray FEL in a laboratory with limited size.« less
First determination of the valence band dispersion of CH3NH3PbI3 hybrid organic-inorganic perovskite
NASA Astrophysics Data System (ADS)
Lee, Min-I.; Barragán, Ana; Nair, Maya N.; Jacques, Vincent L. R.; Le Bolloc'h, David; Fertey, Pierre; Jemli, Khaoula; Lédée, Ferdinand; Trippé-Allard, Gaëlle; Deleporte, Emmanuelle; Taleb-Ibrahimi, Amina; Tejeda, Antonio
2017-07-01
The family of hybrid organic-inorganic halide perovskites is in the limelight because of their recently discovered high photovoltaic efficiency. These materials combine photovoltaic energy conversion efficiencies exceeding 22% and low-temperature and low-cost processing in solution; a breakthrough in the panorama of renewable energy. Solar cell operation relies on the excitation of the valence band electrons to the conduction band by solar photons. One factor strongly impacting the absorption efficiency is the band dispersion. The band dispersion has been extensively studied theoretically, but no experimental information was available. Herein, we present the first experimental determination of the valence band dispersion of methylammonium lead halide in the tetragonal phase. Our results pave the way for contrasting the electronic hopping or the electron effective masses in different theories by comparing to our experimental bands. We also show a significant broadening of the electronic states, promoting relaxed conditions for photon absorption, and demonstrate that the tetragonal structure associated to the octahedra network distortion below 50 °C induces only a minor modification of the electronic bands, with respect to the cubic phase at high temperature, thus minimizing the impact of the cubic-tetragonal transition on solar cell efficiencies.
The effect of carbon nanotubes functionalization on the band-gap energy of TiO2-CNT nanocomposite
NASA Astrophysics Data System (ADS)
Shahbazi, Hessam; Shafei, Alireza; Sheibani, Saeed
2018-01-01
In this paper the morphology and structure of TiO2-CNT nanocomposite powder obtained by an in situ sol-gel process were investigated. The synthesized nanocomposite powders were characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM) and diffuse reflectance spectroscopy (DRS). The effect of functionalizing of CNT on the properties was studied. XRD results showed amorphous structure before calcination. Also, anatase phase TiO2 was formed after calcination at 400 °C. The SEM results indicate different distributions of TiO2 on CNTs. As a result, well dispersed TiO2 microstructure on the surface of CNTs was observed after functionalizing, while compact and large aggregated particles were found without functionalizing. The average thickness of uniform and well-defined coated TiO2 layer was in the range of 30-40 nm. The DRS results have determined the reflective properties and band gap energies of nanocomposite powders and have shown that functionalizing of CNTs caused the change of band-gap energy from 2.98 to 2.87 eV.
Local band gap measurements by VEELS of thin film solar cells.
Keller, Debora; Buecheler, Stephan; Reinhard, Patrick; Pianezzi, Fabian; Pohl, Darius; Surrey, Alexander; Rellinghaus, Bernd; Erni, Rolf; Tiwari, Ayodhya N
2014-08-01
This work presents a systematic study that evaluates the feasibility and reliability of local band gap measurements of Cu(In,Ga)Se2 thin films by valence electron energy-loss spectroscopy (VEELS). The compositional gradients across the Cu(In,Ga)Se2 layer cause variations in the band gap energy, which are experimentally determined using a monochromated scanning transmission electron microscope (STEM). The results reveal the expected band gap variation across the Cu(In,Ga)Se2 layer and therefore confirm the feasibility of local band gap measurements of Cu(In,Ga)Se2 by VEELS. The precision and accuracy of the results are discussed based on the analysis of individual error sources, which leads to the conclusion that the precision of our measurements is most limited by the acquisition reproducibility, if the signal-to-noise ratio of the spectrum is high enough. Furthermore, we simulate the impact of radiation losses on the measured band gap value and propose a thickness-dependent correction. In future work, localized band gap variations will be measured on a more localized length scale to investigate, e.g., the influence of chemical inhomogeneities and dopant accumulations at grain boundaries.
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.
Directly tailoring photon-electron coupling for sensitive photoconductance
NASA Astrophysics Data System (ADS)
Huang, Zhiming; Zhou, Wei; Huang, Jingguo; Wu, Jing; Gao, Yanqing; Qu, Yue; Chu, Junhao
2016-03-01
The coupling between photons and electrons is at the heart of many fundamental phenomena in nature. Despite tremendous advances in controlling electrons by photons in engineered energy-band systems, control over their coupling is still widely lacking. Here we demonstrate an unprecedented ability to couple photon-electron interactions in real space, in which the incident electromagnetic wave directly tailors energy bands of solid to generate carriers for sensitive photoconductance. By spatially coherent manipulation of metal-wrapped material system through anti-symmetric electric field of the irradiated electromagnetic wave, electrons in the metals are injected and accumulated in the induced potential well (EIW) produced in the solid. Respective positive and negative electric conductances are easily observed in n-type and p-type semiconductors into which electrons flow down from the two metallic sides under light irradiation. The photoconductivity is further confirmed by sweeping the injected electrons out of the semiconductor before recombination applied by sufficiently strong electric fields. Our work opens up new perspectives for tailoring energy bands of solids and is especially relevant to develop high effective photon detection, spin injection, and energy harvesting in optoelectronics and electronics.
NASA Astrophysics Data System (ADS)
Amari, H.; Lari, L.; Zhang, H. Y.; Geelhaar, L.; Chèze, C.; Kappers, M. J.; McAleese, C.; Humphreys, C. J.; Walther, T.
2011-11-01
Since the band structure of group III- nitrides presents a direct electronic transition with a band-gap energy covering the range from 3.4 eV for (GaN) to 6.2 eV (for AlN) at room temperature as well as a high thermal conductivity, aluminium gallium nitride (AlGaN) is a strong candidate for high-power and high-temperature electronic devices and short-wavelength (visible and ultraviolet) optoelectronic devices. We report here a study by energy-filtered transmission electron microscopy (EFTEM) and energy-dispersive X-ray spectroscopy (EDXS) of the micro structure and elemental distribution in different aluminium gallium nitride epitaxial layers grown by different research groups. A calibration procedure is out-lined that yields the Al content from EDXS to within ~1 at % precision.
Bilc, Daniel I; Hautier, Geoffroy; Waroquiers, David; Rignanese, Gian-Marco; Ghosez, Philippe
2015-04-03
Thermoelectrics are promising for addressing energy issues but their exploitation is still hampered by low efficiencies. So far, much improvement has been achieved by reducing the thermal conductivity but less by maximizing the power factor. The latter imposes apparently conflicting requirements on the band structure: a narrow energy distribution and a low effective mass. Quantum confinement in nanostructures and the introduction of resonant states were suggested as possible solutions to this paradox, but with limited success. Here, we propose an original approach to fulfill both requirements in bulk semiconductors. It exploits the highly directional character of some orbitals to engineer the band structure and produce a type of low-dimensional transport similar to that targeted in nanostructures, while retaining isotropic properties. Using first-principle calculations, the theoretical concept is demonstrated in Fe2YZ Heusler compounds, yielding power factors 4 to 5 times larger than in classical thermoelectrics at room temperature. Our findings are totally generic and rationalize the search of alternative compounds with similar behavior. Beyond thermoelectricity, these might be relevant also in the context of electronic, superconducting, or photovoltaic applications.
Band gap engineering for graphene by using Na{sup +} ions
DOE Office of Scientific and Technical Information (OSTI.GOV)
Sung, S. J.; Lee, P. R.; Kim, J. G.
2014-08-25
Despite the noble electronic properties of graphene, its industrial application has been hindered mainly by the absence of a stable means of producing a band gap at the Dirac point (DP). We report a new route to open a band gap (E{sub g}) at DP in a controlled way by depositing positively charged Na{sup +} ions on single layer graphene formed on 6H-SiC(0001) surface. The doping of low energy Na{sup +} ions is found to deplete the π* band of graphene above the DP, and simultaneously shift the DP downward away from Fermi energy indicating the opening of E{sub g}.more » The band gap increases with increasing Na{sup +} coverage with a maximum E{sub g}≥0.70 eV. Our core-level data, C 1s, Na 2p, and Si 2p, consistently suggest that Na{sup +} ions do not intercalate through graphene, but produce a significant charge asymmetry among the carbon atoms of graphene to cause the opening of a band gap. We thus provide a reliable way of producing and tuning the band gap of graphene by using Na{sup +} ions, which may play a vital role in utilizing graphene in future nano-electronic devices.« less
NASA Astrophysics Data System (ADS)
Kagan, M. Yu.; Valkov, V. V.
2011-01-01
We search for marginal Fermi-liquid behavior in the two-band Hubbard model with one narrow band. We consider the limit of low electron densities in the bands and strong intraband and interband Hubbard interactions. We analyze the influence of electron-polaron effects and other mechanisms for mass-enhancement (related to the momentum dependence of the self-energies) on the effective mass and scattering times of light and heavy components in the clean case (electron-electron scattering and no impurities). We find a tendency towards phase separation (towards negative partial compressibility of heavy particles) in the 3D case with a large mismatch between the densities of heavy and light bands in the strong coupling limit. We also find that for low temperatures and equal densities, the resistivity in a homogeneous state R(T )∝T2 behaves as a Fermi-liquid in both 3D and 2D. For temperatures greater than the effective bandwidth for heavy electrons T >Wh*, the coherence of the heavy component breaks down completely. The heavy particles move diffusively in the surrounding light particles. At the same time, light particles scatter on heavy particles as if on immobile (static) impurities. Under these conditions, the heavy component is marginal, while the light component is not. The resistivity approaches saturation for T >Wh* in the 3D case. In 2D the resistivity has a maximum and a localization tail owing to weak-localization corrections of the Altshuler-Aronov type. This behavior of resistivity in 3D could be relevant for some uranium-based heavy-fermion compounds such as UNi2Al3 and in 2D, for some other mixed-valence compounds, possibly including layered manganites. We also consider briefly the superconductive (SC) instability in this model. The leading instability tends to p-wave pairing and is governed by an enhanced Kohn-Luttinger mechanism for SC at low electron densities. The critical temperature corresponds to the pairing of heavy electrons via polarization of
Band Gap Engineering of Titania Systems Purposed for Photocatalytic Activity
NASA Astrophysics Data System (ADS)
Thurston, Cameron
Ab initio computer aided design drastically increases candidate population for highly specified material discovery and selection. These simulations, carried out through a first-principles computational approach, accurately extrapolate material properties and behavior. Titanium Dioxide (TiO2 ) is one such material that stands to gain a great deal from the use of these simulations. In its anatase form, titania (TiO2 ) has been found to exhibit a band gap nearing 3.2 eV. If titania is to become a viable alternative to other contemporary photoactive materials exhibiting band gaps better suited for the solar spectrum, then the band gap must be subsequently reduced. To lower the energy needed for electronic excitation, both transition metals and non-metals have been extensively researched and are currently viable candidates for the continued reduction of titania's band gap. The introduction of multicomponent atomic doping introduces new energy bands which tend to both reduce the band gap and recombination loss. Ta-N, Nb-N, V-N, Cr-N, Mo-N, and W-N substitutions were studied in titania and subsequent energy and band gap calculations show a favorable band gap reduction in the case of passivated systems.
NASA Astrophysics Data System (ADS)
Khan, Yaser; Brumer, Paul
2012-11-01
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of electronic energy transfer in arbitrarily coupled quantum systems. In particular, the decomposition scheme can be applied to molecular components that are strongly interacting (with significant orbital overlap) as well as to isolated fragments. The result defines a consistent electronic energy at all internuclear distances, including the case of separated fragments, and reduces to the well-known Förster and Dexter results in their respective limits. Numerical calculations of coherent energy and charge transfer dynamics in simple model systems are presented and the effect of collisionally induced decoherence is examined.
Zhou, Qinghua; Xiao, Fuliang; Yang, Chang; ...
2017-05-22
Electrostatic electron cyclotron harmonic (ECH) waves generated by the electron loss cone distribution can produce efficient scattering loss of plasma sheet electrons, which has a significant effect on the dynamics in the outer magnetosphere. Here we report two ECH emission events around the same location L≈ 5.7–5.8, MLT ≈ 12 from Van Allen Probes on 11 February (event A) and 9 January 2014 (event B), respectively. The spectrum of ECH waves was centered at the lower half of the harmonic bands during event A, but the upper half during event B. The observed electron phase space density in both eventsmore » is fitted by the subtracted bi-Maxwellian distribution, and the fitting functions are used to evaluate the local growth rates of ECH waves based on a linear theory for homogeneous plasmas. ECH waves are excited by the loss cone instability of 50 eV–1 keV electrons in the lower half of harmonic bands in the low-density plasmasphere in event A, and 1–10 keV electrons in the upper half of harmonic bands in a relatively high-density region in event B. Here, the current results successfully explain observations and provide a first direct evidence on how ECH waves are generated in the lower and upper half of harmonic frequency bands.« less
DOE Office of Scientific and Technical Information (OSTI.GOV)
Zhou, Qinghua; Xiao, Fuliang; Yang, Chang
Electrostatic electron cyclotron harmonic (ECH) waves generated by the electron loss cone distribution can produce efficient scattering loss of plasma sheet electrons, which has a significant effect on the dynamics in the outer magnetosphere. Here we report two ECH emission events around the same location L≈ 5.7–5.8, MLT ≈ 12 from Van Allen Probes on 11 February (event A) and 9 January 2014 (event B), respectively. The spectrum of ECH waves was centered at the lower half of the harmonic bands during event A, but the upper half during event B. The observed electron phase space density in both eventsmore » is fitted by the subtracted bi-Maxwellian distribution, and the fitting functions are used to evaluate the local growth rates of ECH waves based on a linear theory for homogeneous plasmas. ECH waves are excited by the loss cone instability of 50 eV–1 keV electrons in the lower half of harmonic bands in the low-density plasmasphere in event A, and 1–10 keV electrons in the upper half of harmonic bands in a relatively high-density region in event B. Here, the current results successfully explain observations and provide a first direct evidence on how ECH waves are generated in the lower and upper half of harmonic frequency bands.« less
Schröter, Marco; Alcocer, Marcelo J P; Cogdell, Richard J; Kühn, Oliver; Zigmantas, Donatas
2018-03-15
Bacterial photosynthesis features robust and adaptable energy-harvesting processes in which light-harvesting proteins play a crucial role. The peripheral light-harvesting complex of the purple bacterium Allochromatium vinosum is particularly distinct, featuring a double peak structure in its B800 absorption band. Two hypotheses-not necessarily mutually exclusive-concerning the origin of this splitting have been proposed; either two distinct B800 bacteriochlorophyll site energies are involved, or an excitonic dimerization of bacteriochlorophylls within the B800 ring takes place. Through the use of two-dimensional electronic spectroscopy, we present unambiguous evidence that excitonic interaction shapes the split band. We further identify and characterize all of the energy transfer pathways within this complex by using a global kinetic fitting procedure. Our approach demonstrates how the combination of two-dimensional spectral resolution and self-consistent fitting allows for extraction of information on light-harvesting processes, which would otherwise be inaccessible due to signal congestion.
Excitonic and band-band transitions of Cu2ZnSiS4 determined from reflectivity spectra
NASA Astrophysics Data System (ADS)
Guc, M.; Levcenko, S.; Dermenji, L.; Gurieva, G.; Schorr, S.; Syrbu, N. N.; Arushanov, E.
2014-07-01
Exciton spectra of Cu2ZnSiS4 single crystals are investigated by reflection spectroscopy at 10 and 300 K for light polarized perpendicular (E⊥c) and parallel (E∥c) to the optical axis. The parameters of the excitons and dielectric constant are determined. The free carriers effective masses have been estimated. The room temperature reflectivity spectra at photon energies higher than the fundamental band gap in the polarization Е⊥с and E∥с were measured and related to the electronic band structure of Cu2ZnSiS4.
Exotic superconductivity with enhanced energy scales in materials with three band crossings
NASA Astrophysics Data System (ADS)
Lin, Yu-Ping; Nandkishore, Rahul M.
2018-04-01
Three band crossings can arise in three-dimensional quantum materials with certain space group symmetries. The low energy Hamiltonian supports spin one fermions and a flat band. We study the pairing problem in this setting. We write down a minimal BCS Hamiltonian and decompose it into spin-orbit coupled irreducible pairing channels. We then solve the resulting gap equations in channels with zero total angular momentum. We find that in the s-wave spin singlet channel (and also in an unusual d-wave `spin quintet' channel), superconductivity is enormously enhanced, with a possibility for the critical temperature to be linear in interaction strength. Meanwhile, in the p-wave spin triplet channel, the superconductivity exhibits features of conventional BCS theory due to the absence of flat band pairing. Three band crossings thus represent an exciting new platform for realizing exotic superconducting states with enhanced energy scales. We also discuss the effects of doping, nonzero temperature, and of retaining additional terms in the k .p expansion of the Hamiltonian.
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.
Nuts and Bolts of the Ion Band State Theory
NASA Astrophysics Data System (ADS)
Chubb, Scott R.
2005-12-01
The nuts and bolts of our ion band state theory of low energy nuclear reactions (LENR's) in palladium-deuteride (PdD) and palladium-hydride (PdH) are the electrons that hold together or tear apart the bonds (or lack of bonds) between deuterons (d's) or protons (p's) and the host material. In PdDx and PdHx, this bonding is strongly correlated with loading. In ambient loading conditions (x ≲ 0.6), bonding inhibits ion band state occupation. As x → 1, slight increases and decreases in loading can induce "vibrations" (which have conventionally been thought to occur from phonons) that can induce potential losses or increases of p/d. Naive assumptions about phonons fail to include these losses and increases. These effects can occur because neither H or D has core electrons and because in either PdD or PdH, the electrons near the Fermi energy have negligible overlap with the nucleus of either D or H. In the past, implicitly, we have used these facts to justify our ion band state theory. Here, we present a more formal justification, based on the relationship between H(D) ion band states (IBS's) and H(D) phonons that includes a microscopic picture that explains why occupation of IBS's can occur in PdD and PdH and how this can lead to nuclear reactions.
Band structures in coupled-cluster singles-and-doubles Green's function (GFCCSD)
NASA Astrophysics Data System (ADS)
Furukawa, Yoritaka; Kosugi, Taichi; Nishi, Hirofumi; Matsushita, Yu-ichiro
2018-05-01
We demonstrate that the coupled-cluster singles-and-doubles Green's function (GFCCSD) method is a powerful and prominent tool drawing the electronic band structures and the total energies, which many theoretical techniques struggle to reproduce. We have calculated single-electron energy spectra via the GFCCSD method for various kinds of systems, ranging from ionic to covalent and van der Waals, for the first time: the one-dimensional LiH chain, one-dimensional C chain, and one-dimensional Be chain. We have found that the bandgap becomes narrower than in HF due to the correlation effect. We also show that the band structures obtained from the GFCCSD method include both quasiparticle and satellite peaks successfully. Besides, taking one-dimensional LiH as an example, we discuss the validity of restricting the active space to suppress the computational cost of the GFCCSD method. We show that the calculated results without bands that do not contribute to the chemical bonds are in good agreement with full-band calculations. With the GFCCSD method, we can calculate the total energies and spectral functions for periodic systems in an explicitly correlated manner.
Razjivin, A P; Lukashev, E P; Kompanets, V O; Kozlovsky, V S; Ashikhmin, A A; Chekalin, S V; Moskalenko, A A; Paschenko, V Z
2017-09-01
Pathways of intramolecular conversion and intermolecular electronic excitation energy transfer (EET) in the photosynthetic apparatus of purple bacteria remain subject to debate. Here we experimentally tested the possibility of EET from the bacteriochlorophyll (BChl) Soret band to the singlet S 2 level of carotenoids using femtosecond pump-probe measurements and steady-state fluorescence excitation and absorption measurements in the near-ultraviolet and visible spectral ranges. The efficiency of EET from the Soret band of BChl to S 2 of the carotenoids in light-harvesting complex LH2 from the purple bacterium Ectothiorhodospira haloalkaliphila appeared not to exceed a few percent.
Electronic Excitation of Furan by Low Energy Electrons
NASA Astrophysics Data System (ADS)
Hargreaves, Leigh R.; Khakoo, Murtadha A.; Lopes, Maria Cristina A.; da Costa, Romarly; Bettega, Marcio H. F.; Lima, Marco A. P.
2011-10-01
We present absolute differential cross section (DCS) measurements and calculations of electron impact excitation of the lowest lying triplet 3B2 and 3A1 electronic states of furan. The incident electron energy range of the present study was 5-15eV. The experimental data were normalized to the elastic DCS data of. The cross sections were determined by unfolding electron energy loss spectra, using an open source data analysis package and the spectroscopic assignments of. The calculations employ a Multichannel Schwinger method with a 9-state closed coupling CI configuration including polarized pseudo-potentials. The preliminary theoretical results show reasonable agreement with experiment below 10eV, but differ at higher energies. Funded by the US NSF and the Brazilian funding agencies CNPq, CAPES and FAPESP.
Band structure effects in the energy loss of low-energy protons and deuterons in thin films of Pt
NASA Astrophysics Data System (ADS)
Celedón, C. E.; Sánchez, E. A.; Salazar Alarcón, L.; Guimpel, J.; Cortés, A.; Vargas, P.; Arista, N. R.
2015-10-01
We have investigated experimentally and by computer simulations the energy-loss and angular distribution of low energy (E < 10 keV) protons and deuterons transmitted through thin polycrystalline platinum films. The experimental results show significant deviations from the expected velocity dependence of the stopping power in the range of very low energies with respect to the predictions of the Density Functional Theory for a jellium model. This behavior is similar to those observed in other transition metals such as Cu, Ag and Au, but different from the linear dependence recently observed in another transition metal, Pd, which belongs to the same Group of Pt in the Periodic Table. These differences are analyzed in term of the properties of the electronic bands corresponding to Pt and Pd, represented in terms of the corresponding density of states. The present experiments include also a detailed study of the angular dependence of the energy loss and the angular distributions of transmitted protons and deuterons. The results are compared with computer simulations based on the Monte Carlo method and with a theoretical model that evaluates the contributions of elastic collisions, path length effects in the inelastic energy losses, and the effects of the foil roughness. The results of the analysis obtained from these various approaches provide a consistent and comprehensive description of the experimental findings.
Ab-initio study on electronic properties of rocksalt SnAs
NASA Astrophysics Data System (ADS)
Babariya, Bindiya; Vaghela, M. V.; Gajjar, P. N.
2018-05-01
Within the frame work of Local Density Approximation of Exchange and Correlation, ab-initio method of density functional theory with Abinit code is used to compute electronic energy band structure, density of States and charge density of SnAs in rocksalt phase. Our result after optimization for lattice constant agrees with experimental value within 0.59% deviation. The computed electronic energy bands in high symmetry directions Γ→K→X→Γ→L→X→W→L→U shown metallic nature. The lowest band in the electronic band structure is showing band-gap approximately 1.70 eV from next higher band and no crossing between lowest two bands are seen. The density of states revels p-p orbit hybridization between Sn and As atoms. The spherical contour around Sn and As in the charge density plot represent partly ionic and partly covalent bonding. Fermi surface topology is the resultant effect of the single band crossing along L direction at Ef.
Atomistic potentials based energy flux integral criterion for dynamic adiabatic shear banding
NASA Astrophysics Data System (ADS)
Xu, Yun; Chen, Jun
2015-02-01
The energy flux integral criterion based on atomistic potentials within the framework of hyperelasticity-plasticity is proposed for dynamic adiabatic shear banding (ASB). System Helmholtz energy decomposition reveals that the dynamic influence on the integral path dependence is originated from the volumetric strain energy and partial deviatoric strain energy, and the plastic influence only from the rest part of deviatoric strain energy. The concept of critical shear banding energy is suggested for describing the initiation of ASB, which consists of the dynamic recrystallization (DRX) threshold energy and the thermal softening energy. The criterion directly relates energy flux to the basic physical processes that induce shear instability such as dislocation nucleations and multiplications, without introducing ad-hoc parameters in empirical constitutive models. It reduces to the classical path independent J-integral for quasi-static loading and elastic solids. The atomistic-to-continuum multiscale coupling method is used to simulate the initiation of ASB. Atomic configurations indicate that DRX induced microstructural softening may be essential to the dynamic shear localization and hence the initiation of ASB.
NASA Astrophysics Data System (ADS)
Ghadiri, Hassan; Saffarzadeh, Alireza
2018-03-01
Low-energy coherent transport and a Goos-Hänchen (GH) lateral shift of valley electrons in planar heterojunctions composed of normal MoS2 and ferromagnetic WS2 monolayers are theoretically investigated. Two types of heterojunctions in the forms of WS2/MoS2/WS2 (type-A) and MoS2/WS2/MoS2 (type-B) with incident electrons in the MoS2 region are considered in which the lateral shift of electrons is induced by band alignments of the two constituent semiconductors. It is shown that the type-A heterojunction can act as an electron waveguide due to electron confinement between the two WS2/MoS2 interfaces which cause the incident electrons with an appropriate incidence angle to propagate along the interfaces. In this case, the spin- and valley-dependent GH shifts of totally reflected electrons from the interface lead to separated electrons with distinct spin-valley indexes after traveling a sufficiently long distance. In the type-B heterojunction, however, transmission resonances occur for incident electron beams passing through the structure, and large spin- and valley-dependent lateral shift values in propagating states can be achieved. Consequently, the transmitted electrons are spatially well-separated into electrons with distinct spin-valley indexes. Our findings reveal that the planar heterojunctions of transition metal dichalcogenides can be utilized as spin-valley beam filters and/or splitters without external gating.
NASA Astrophysics Data System (ADS)
Dass, Devi
2018-03-01
Graphene nanoribbon (GNR), a new 2D carbon nanomaterial, has some unique features and special properties that offer a great potential for interconnect, nanoelectronic devices, optoelectronics, and nanophotonics. This paper reports the structural analysis, electronic properties, and band gaps of a GNR considering different chirality combinations obtained using the pz orbital tight binding model. In structural analysis, the analytical expressions for GNRs have been developed and verified using the simulation for the first time. It has been found that the total number of unit cells and carbon atoms within an overall unit cell and molecular structure of a GNR have been changed with the change in their chirality values which are similar to the values calculated using the developed analytical expressions thus validating both the simulation as well as analytical results. Further, the electronic band structures at different chirality values have been shown for the identification of metallic and semiconductor properties of a GNR. It has been concluded that all zigzag edge GNRs are metallic with very small band gaps range whereas all armchair GNRs show both the metallic and semiconductor nature with very small and high band gaps range. Again, the total number of subbands in each electronic band structure is equal to the total number of carbon atoms present in overall unit cell of the corresponding GNR. The semiconductors GNRs can be used as a channel material in field effect transistor suitable for advanced CMOS technology whereas the metallic GNRs could be used for interconnect.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Yang, Jie, E-mail: jie.yang@yale.edu; Cui, Sharon; Ma, T. P.
2013-11-25
We investigate the energy levels of electron traps in AlGaN/GaN high electron mobility transistors by the use of electron tunneling spectroscopy. Detailed analysis of a typical spectrum, obtained in a wide gate bias range and with both bias polarities, suggests the existence of electron traps both in the bulk of AlGaN and at the AlGaN/GaN interface. The energy levels of the electron traps have been determined to lie within a 0.5 eV band below the conduction band minimum of AlGaN, and there is strong evidence suggesting that these traps contribute to Frenkel-Poole conduction through the AlGaN barrier.
NASA Astrophysics Data System (ADS)
Cho, Hyunjin; Kim, Whi Dong; Lee, Kangha; Lee, Seokwon; Kang, Gil-Seong; Joh, Han-Ik; Lee, Doh C.
2018-01-01
We investigate the product selectivity of CO2 reduction using NiO photocathodes decorated with CdSe quantum dots (QDs) of varying size in a photoelectrochemical (PEC) cell. Size-tunable and quantized energy states of conduction band in CdSe QDs enable systematic control of electron transfer kinetics from CdSe QDs to NiO. It turns out that different size of CdSe QDs results in variation in product selectivity for CO2 reduction. The energy gap between conduction band edge and redox potential of each reduction product (e.g., CO and CH4) correlates with their production rate. The size dependence of the electron transfer rate estimated from the energy gap is in agreement with the selectivity of CO2 reduction products for all reduction products but CO. The deviation in the case of CO is attributed to sequential conversion of CO into CH4 with CO adsorbed on electrode surface. Based on a premise that the CdSe QDs would exhibit similar surface configuration regardless of QD size, it is concluded that the electron transfer kinetics proves to alter the selectivity of CO2 reduction.
Kittell, Aaron W.; Hustedt, Eric J.; Hyde, James S.
2014-01-01
Site-directed spin-labeling electron paramagnetic resonance (SDSL EPR) provides insight into the local structure and motion of a spin probe strategically attached to a molecule. When a second spin is introduced to the system, macromolecular information can be obtained through measurement of inter-spin distances either by continuous wave (CW) or pulsed electron double resonance (ELDOR) techniques. If both methodologies are considered, inter-spin distances of 8 to 80 Å can be experimentally determined. However, there exists a region at the upper limit of the conventional X-band (9.5 GHz) CW technique and the lower limit of the four-pulse double electron-electron resonance (DEER) experiment where neither method is particularly reliable. The work presented here utilizes L-band (1.9 GHz) in combination with non-adiabatic rapid sweep (NARS) EPR to address this opportunity by increasing the upper limit of the CW technique. Because L-band linewidths are three to seven times narrower than those at X-band, dipolar broadenings that are small relative to the X-band inhomogeneous linewidth become observable, but the signal loss due to the frequency dependence of the Boltzmann factor, has made L-band especially challenging. NARS has been shown to increase sensitivity by a factor of five, and overcomes much of this loss, making L-band distance determination more feasible [1]. Two different systems are presented and distances of 18–30 Å have been experimentally determined at physiologically relevant temperatures. Measurements are in excellent agreement with a helical model and values determined by DEER. PMID:22750251
NASA Astrophysics Data System (ADS)
Gu, Zhi-Gang; Heinke, Lars; Wöll, Christof; Neumann, Tobias; Wenzel, Wolfgang; Li, Qiang; Fink, Karin; Gordan, Ovidiu D.; Zahn, Dietrich R. T.
2015-11-01
The electronic properties of metal-organic frameworks (MOFs) are increasingly attracting the attention due to potential applications in sensor techniques and (micro-) electronic engineering, for instance, as low-k-dielectric in semiconductor technology. Here, the band gap and the band structure of MOFs of type HKUST-1 are studied in detail by means of spectroscopic ellipsometry applied to thin surface-mounted MOF films and by means of quantum chemical calculations. The analysis of the density of states, the band structure, and the excitation spectrum reveal the importance of the empty Cu-3d orbitals for the electronic properties of HKUST-1. This study shows that, in contrast to common belief, even in the case of this fairly "simple" MOF, the excitation spectra cannot be explained by a superposition of "intra-unit" excitations within the individual building blocks. Instead, "inter-unit" excitations also have to be considered.
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.
Liu, Yan; Yu, Li; Jia, Xiaowen; Zhao, Jianzhou; Weng, Hongming; Peng, Yingying; Chen, Chaoyu; Xie, Zhuojin; Mou, Daixiang; He, Junfeng; Liu, Xu; Feng, Ya; Yi, Hemian; Zhao, Lin; Liu, Guodong; He, Shaolong; Dong, Xiaoli; Zhang, Jun; Xu, Zuyan; Chen, Chuangtian; Cao, Gang; Dai, Xi; Fang, Zhong; Zhou, X. J.
2015-01-01
The low energy electronic structure of Sr2IrO4 has been well studied and understood in terms of an effective Jeff = 1/2 Mott insulator model. However, little work has been done in studying its high energy electronic behaviors. Here we report a new observation of the anomalous high energy electronic structure in Sr2IrO4. By taking high-resolution angle-resolved photoemission measurements on Sr2IrO4 over a wide energy range, we have revealed for the first time that the high energy electronic structures show unusual nearly-vertical bands that extend over a large energy range. Such anomalous high energy behaviors resemble the high energy waterfall features observed in the cuprate superconductors. While strong electron correlation plays an important role in producing high energy waterfall features in the cuprate superconductors, the revelation of the high energy anomalies in Sr2IrO4, which exhibits strong spin-orbit coupling and a moderate electron correlation, points to an unknown and novel route in generating exotic electronic excitations. PMID:26267653
NASA Astrophysics Data System (ADS)
Liu, Yan; Yu, Li; Jia, Xiaowen; Zhao, Jianzhou; Weng, Hongming; Peng, Yingying; Chen, Chaoyu; Xie, Zhuojin; Mou, Daixiang; He, Junfeng; Liu, Xu; Feng, Ya; Yi, Hemian; Zhao, Lin; Liu, Guodong; He, Shaolong; Dong, Xiaoli; Zhang, Jun; Xu, Zuyan; Chen, Chuangtian; Cao, Gang; Dai, Xi; Fang, Zhong; Zhou, X. J.
2015-08-01
The low energy electronic structure of Sr2IrO4 has been well studied and understood in terms of an effective Jeff = 1/2 Mott insulator model. However, little work has been done in studying its high energy electronic behaviors. Here we report a new observation of the anomalous high energy electronic structure in Sr2IrO4. By taking high-resolution angle-resolved photoemission measurements on Sr2IrO4 over a wide energy range, we have revealed for the first time that the high energy electronic structures show unusual nearly-vertical bands that extend over a large energy range. Such anomalous high energy behaviors resemble the high energy waterfall features observed in the cuprate superconductors. While strong electron correlation plays an important role in producing high energy waterfall features in the cuprate superconductors, the revelation of the high energy anomalies in Sr2IrO4, which exhibits strong spin-orbit coupling and a moderate electron correlation, points to an unknown and novel route in generating exotic electronic excitations.
Liu, Yan; Yu, Li; Jia, Xiaowen; Zhao, Jianzhou; Weng, Hongming; Peng, Yingying; Chen, Chaoyu; Xie, Zhuojin; Mou, Daixiang; He, Junfeng; Liu, Xu; Feng, Ya; Yi, Hemian; Zhao, Lin; Liu, Guodong; He, Shaolong; Dong, Xiaoli; Zhang, Jun; Xu, Zuyan; Chen, Chuangtian; Cao, Gang; Dai, Xi; Fang, Zhong; Zhou, X J
2015-08-12
The low energy electronic structure of Sr2IrO4 has been well studied and understood in terms of an effective Jeff = 1/2 Mott insulator model. However, little work has been done in studying its high energy electronic behaviors. Here we report a new observation of the anomalous high energy electronic structure in Sr2IrO4. By taking high-resolution angle-resolved photoemission measurements on Sr2IrO4 over a wide energy range, we have revealed for the first time that the high energy electronic structures show unusual nearly-vertical bands that extend over a large energy range. Such anomalous high energy behaviors resemble the high energy waterfall features observed in the cuprate superconductors. While strong electron correlation plays an important role in producing high energy waterfall features in the cuprate superconductors, the revelation of the high energy anomalies in Sr2IrO4, which exhibits strong spin-orbit coupling and a moderate electron correlation, points to an unknown and novel route in generating exotic electronic excitations.
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.
Low energy electron catalyst: the electronic origin of catalytic strategies.
Davis, Daly; Sajeev, Y
2016-10-12
Using a low energy electron (LEE) as a catalyst, the electronic origin of the catalytic strategies corresponding to substrate selectivity, reaction specificity and reaction rate enhancement is investigated for a reversible unimolecular elementary reaction. An electronic energy complementarity between the catalyst and the substrate molecule is the origin of substrate selectivity and reaction specificity. The electronic energy complementarity is induced by tuning the electronic energy of the catalyst. The energy complementarity maximizes the binding forces between the catalyst and the molecule. Consequently, a new electronically metastable high-energy reactant state and a corresponding new low barrier reaction path are resonantly created for a specific reaction of the substrate through the formation of a catalyst-substrate transient adduct. The LEE catalysis also reveals a fundamental structure-energy correspondence in the formation of the catalyst-substrate transient adduct. Since the energy complementarities corresponding to the substrate molecules of the forward and the backward steps of the reversible reactions are not the same due to their structural differences, the LEE catalyst exhibits a unique one-way catalytic strategy, i.e., the LEE catalyst favors the reversible reaction more effectively in one direction. A characteristic stronger binding of the catalyst to the transition state of the reaction than in the initial reactant state and the final product state is the molecular origin of barrier lowering.
Valley-dependent band structure and valley polarization in periodically modulated graphene
NASA Astrophysics Data System (ADS)
Lu, Wei-Tao
2016-08-01
The valley-dependent energy band and transport property of graphene under a periodic magnetic-strained field are studied, where the time-reversal symmetry is broken and the valley degeneracy is lifted. The considered superlattice is composed of two different barriers, providing more degrees of freedom for engineering the electronic structure. The electrons near the K and K' valleys are dominated by different effective superlattices. It is found that the energy bands for both valleys are symmetric with respect to ky=-(AM+ξ AS) /4 under the symmetric superlattices. More finite-energy Dirac points, more prominent collimation behavior, and new crossing points are found for K' valley. The degenerate miniband near the K valley splits into two subminibands and produces a new band gap under the asymmetric superlattices. The velocity for the K' valley is greatly renormalized compared with the K valley, and so we can achieve a finite velocity for the K valley while the velocity for the K' valley is zero. Especially, the miniband and band gap could be manipulated independently, leading to an increase of the conductance. The characteristics of the band structure are reflected in the transmission spectra. The Dirac points and the crossing points appear as pronounced peaks in transmission. A remarkable valley polarization is obtained which is robust to the disorder and can be controlled by the strain, the period, and the voltage.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Gavrilenko, V. I.; Krishtopenko, S. S., E-mail: ds_a-teens@mail.ru; Goiran, M.
2011-01-15
The effect of electron-electron interaction on the spectrum of two-dimensional electron states in InAs/AlSb (001) heterostructures with a GaSb cap layer with one filled size-quantization subband. The energy spectrum of two-dimensional electrons is calculated in the Hartree and Hartree-Fock approximations. It is shown that the exchange interaction decreasing the electron energy in subbands increases the energy gap between subbands and the spin-orbit splitting of the spectrum in the entire region of electron concentrations, at which only the lower size-quantization band is filled. The nonlinear dependence of the Rashba splitting constant at the Fermi wave vector on the concentration of two-dimensionalmore » electrons is demonstrated.« less
Energy monitoring device for 1.5-2.4 MeV electron beams
NASA Astrophysics Data System (ADS)
Fuochi, P. G.; Lavalle, M.; Martelli, A.; Kovács, A.; Mehta, K.; Kuntz, F.; Plumeri, S.
2010-03-01
An easy-to-use and robust energy monitoring device has been developed for reliable detection of day-to-day small variations in the electron beam energy, a critical parameter for quality control and quality assurance in industrial radiation processing. It has potential for using on-line, thus providing real-time information. Its working principle is based on the measurement of currents, or charges, collected by two aluminium absorbers of specific thicknesses (dependent on the beam energy), insulated from each other and positioned within a faraday cup-style aluminium cage connected to the ground. The device has been extensively tested in the energy range of 4-12 MeV under standard laboratory conditions at Institute of Isotopes and CNR-ISOF using different types of electron accelerators; namely, a TESLA LPR-4 LINAC (3-6 MeV) and a L-band Vickers LINAC (7-12 MeV), respectively. This device has been also tested in high power electron beam radiation processing facilities, one equipped with a 7-MeV LUE-8 linear accelerator used for crosslinking of cables and medical device sterilization, and the other equipped with a 10 MeV Rhodotron TT100 recirculating accelerator used for in-house sterilization of medical devices. In the present work, we have extended the application of this method to still lower energy region, i.e. from 1.5 to 2.4 MeV. Also, we show that such a device is capable of detecting deviation in the beam energy as small as 40 keV.
Energy diffusion controlled reaction rate of reacting particle driven by broad-band noise
NASA Astrophysics Data System (ADS)
Deng, M. L.; Zhu, W. Q.
2007-10-01
The energy diffusion controlled reaction rate of a reacting particle with linear weak damping and broad-band noise excitation is studied by using the stochastic averaging method. First, the stochastic averaging method for strongly nonlinear oscillators under broad-band noise excitation using generalized harmonic functions is briefly introduced. Then, the reaction rate of the classical Kramers' reacting model with linear weak damping and broad-band noise excitation is investigated by using the stochastic averaging method. The averaged Itô stochastic differential equation describing the energy diffusion and the Pontryagin equation governing the mean first-passage time (MFPT) are established. The energy diffusion controlled reaction rate is obtained as the inverse of the MFPT by solving the Pontryagin equation. The results of two special cases of broad-band noises, i.e. the harmonic noise and the exponentially corrected noise, are discussed in details. It is demonstrated that the general expression of reaction rate derived by the authors can be reduced to the classical ones via linear approximation and high potential barrier approximation. The good agreement with the results of the Monte Carlo simulation verifies that the reaction rate can be well predicted using the stochastic averaging method.
Optical absorption spectra and energy band gap in manganese containing sodium zinc phosphate glasses
NASA Astrophysics Data System (ADS)
Sardarpasha, K. R.; Hanumantharaju, N.; Gowda, V. C. Veeranna
2018-05-01
Optical band gap energy in the system 25Na2O-(75-x)[0.6P2O5-0.4ZnO]-xMnO2 (where x = 0.5,1,5,10 and 20 mol.%) have been studied. The intensity of the absorption band found to increase with increase of MnO2 content. The decrease in the optical band gap energy with increase in MnO2 content in the investigated glasses is attributed to shifting of absorption edge to a longer wavelength region. The obtained results were discussed in view of the structure of phosphate glass network.
Unraveling the excitation mechanisms of highly oblique lower-band chorus waves
Li, Wen; Mourenas, D.; Artemyev, A. V.; ...
2016-08-17
Excitation mechanisms of highly oblique, quasi-electrostatic lower band chorus waves are investigated using Van Allen Probes observations near the equator of the Earth's magnetosphere. Linear growth rates are evaluated based on in situ, measured electron velocity distributions and plasma conditions and compared with simultaneously observed wave frequency spectra and wave normal angles. Accordingly, two distinct excitation mechanisms of highly oblique lower band chorus have been clearly identified for the first time. The first mechanism relies on cyclotron resonance with electrons possessing both a realistic temperature anisotropy at keV energies and a plateau at 100–500 eV in the parallel velocity distribution.more » The second mechanism corresponds to Landau resonance with a 100–500 eV beam. In both cases, a small low-energy beam-like component is necessary for suppressing an otherwise dominating Landau damping. In conclusion, our new findings suggest that small variations in the electron distribution could have important impacts on energetic electron dynamics.« less
DOE Office of Scientific and Technical Information (OSTI.GOV)
Gu, Zhi-Gang; State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, 350002 Fuzhou; Heinke, Lars, E-mail: Lars.Heinke@KIT.edu
The electronic properties of metal-organic frameworks (MOFs) are increasingly attracting the attention due to potential applications in sensor techniques and (micro-) electronic engineering, for instance, as low-k-dielectric in semiconductor technology. Here, the band gap and the band structure of MOFs of type HKUST-1 are studied in detail by means of spectroscopic ellipsometry applied to thin surface-mounted MOF films and by means of quantum chemical calculations. The analysis of the density of states, the band structure, and the excitation spectrum reveal the importance of the empty Cu-3d orbitals for the electronic properties of HKUST-1. This study shows that, in contrast tomore » common belief, even in the case of this fairly “simple” MOF, the excitation spectra cannot be explained by a superposition of “intra-unit” excitations within the individual building blocks. Instead, “inter-unit” excitations also have to be considered.« less
Electronic energy density in chemical reaction systems
NASA Astrophysics Data System (ADS)
Tachibana, Akitomo
2001-08-01
The energy of chemical reaction is visualized in real space using the electronic energy density nE(r⃗) associated with the electron density n(r⃗). The electronic energy density nE(r⃗) is decomposed into the kinetic energy density nT(r⃗), the external potential energy density nV(r⃗), and the interelectron potential energy density nW(r⃗). Using the electronic energy density nE(r⃗) we can pick up any point in a chemical reaction system and find how the electronic energy E is assigned to the selected point. We can then integrate the electronic energy density nE(r⃗) in any region R surrounding the point and find out the regional electronic energy ER to the global E. The kinetic energy density nT(r⃗) is used to identify the intrinsic shape of the reactants, the electronic transition state, and the reaction products along the course of the chemical reaction coordinate. The intrinsic shape is identified with the electronic interface S that discriminates the region RD of the electronic drop from the region RA of the electronic atmosphere in the density distribution of the electron gas. If the R spans the whole space, then the integral gives the total E. The regional electronic energy ER in thermodynamic ensemble is realized in electrochemistry as the intrinsic Volta electric potential φR and the intrinsic Herring-Nichols work function ΦR. We have picked up first a hydrogen-like atom for which we have analytical exact expressions of the relativistic kinetic energy density nTM(r⃗) and its nonrelativistic version nT(r⃗). These expressions are valid for any excited bound states as well as the ground state. Second, we have selected the following five reaction systems and show the figures of the nT(r⃗) as well as the other energy densities along the intrinsic reaction coordinates: a protonation reaction to He, addition reactions of HF to C2H4 and C2H2, hydrogen abstraction reactions of NH3+ from HF and NH3. Valence electrons possess their unique
Electronic band-gap modified passive silicon optical modulator at telecommunications wavelengths.
Zhang, Rui; Yu, Haohai; Zhang, Huaijin; Liu, Xiangdong; Lu, Qingming; Wang, Jiyang
2015-11-13
The silicon optical modulator is considered to be the workhorse of a revolution in communications. In recent years, the capabilities of externally driven active silicon optical modulators have dramatically improved. Self-driven passive modulators, especially passive silicon modulators, possess advantages in compactness, integration, low-cost, etc. Constrained by a large indirect band-gap and sensitivity-related loss, the passive silicon optical modulator is scarce and has been not advancing, especially at telecommunications wavelengths. Here, a passive silicon optical modulator is fabricated by introducing an impurity band in the electronic band-gap, and its nonlinear optics and applications in the telecommunications-wavelength lasers are investigated. The saturable absorption properties at the wavelength of 1.55 μm was measured and indicates that the sample is quite sensitive to light intensity and has negligible absorption loss. With a passive silicon modulator, pulsed lasers were constructed at wavelengths at 1.34 and 1.42 μm. It is concluded that the sensitive self-driven passive silicon optical modulator is a viable candidate for photonics applications out to 2.5 μm.
NASA Astrophysics Data System (ADS)
Steffen, H. J.
1994-12-01
It is demonstrated how Auger line shape analysis with factor analysis (FA), least-squares fitting and even simple peak height measurements may provide detailed information about the composition, different chemical states and also defect concentration or crystal order. Advantage is taken of the capability of Auger electron spectroscopy to give valence band structure information with high surface sensitivity and the special aspect of FA to identify and discriminate quantitatively unknown chemical species. Valence band spectra obtained from Ni, Fe, Cr and NiFe40Cr20 during oxygen exposure at room temperature reveal the oxidation process in the initial stage of the thin layer formation. Furthermore, the carbon chemical states that were formed during low energy C(+) and Ne(+) ion irradiation of graphite are delineated and the evolution of an amorphous network with sp3 bonds is disclosed. The analysis represents a unique method to quantify the fraction of sp3-hybridized carbon in diamond-like materials.
Enhancement of Seebeck coefficient in graphene superlattices by electron filtering technique
NASA Astrophysics Data System (ADS)
Mishra, Shakti Kumar; Kumar, Amar; Kaushik, Chetan Prakash; Dikshit, Biswaranjan
2018-01-01
We show theoretically that the Seebeck coefficient and the thermoelectric figure of merit can be increased by using electron filtering technique in graphene superlattice based thermoelectric devices. The average Seebeck coefficient for graphene-based thermoelectric devices is proportional to the integral of the distribution of Seebeck coefficient versus energy of electrons. The low energy electrons in the distribution curve are found to reduce the average Seebeck coefficient as their contribution is negative. We show that, with electron energy filtering technique using multiple graphene superlattice heterostructures, the low energy electrons can be filtered out and the Seebeck coefficient can be increased. The multiple graphene superlattice heterostructures can be formed by graphene superlattices with different periodic electric potentials applied above the superlattice. The overall electronic band gap of the multiple heterostructures is dependent upon the individual band gap of the graphene superlattices and can be tuned by varying the periodic electric potentials. The overall electronic band gap of the multiple heterostructures has to be properly chosen such that, the low energy electrons which cause negative Seebeck distribution in single graphene superlattice thermoelectric devices fall within the overall band gap formed by the multiple heterostructures. Although the electrical conductance is decreased in this technique reducing the thermoelectric figure of merit, the overall figure of merit is increased due to huge increase in Seebeck coefficient and its square dependency upon the Seebeck coefficient. This is an easy technique to make graphene superlattice based thermoelectric devices more efficient and has the potential to significantly improve the technology of energy harvesting and sensors.
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.
Optimization of a triode-type cusp electron gun for a W-band gyro-TWA
NASA Astrophysics Data System (ADS)
Zhang, Liang; Donaldson, Craig R.; He, Wenlong
2018-04-01
A triode-type cusp electron gun was optimized through numerical simulations for a W-band gyrotron traveling wave amplifier. An additional electrode in front of the cathode could switch the electron beam on and off instantly when its electric potential is properly biased. An optimal electron beam of current 1.7 A and a velocity ratio (alpha) of 1.12 with an alpha spread of ˜10.7% was achieved when the triode gun was operated at 40 kV.
Ferromagnetism in the Hubbard Model with a Gapless Nearly-Flat Band
NASA Astrophysics Data System (ADS)
Tanaka, Akinori
2018-01-01
We present a version of the Hubbard model with a gapless nearly-flat lowest band which exhibits ferromagnetism in two or more dimensions. The model is defined on a lattice obtained by placing a site on each edge of the hypercubic lattice, and electron hopping is assumed to be only between nearest and next nearest neighbor sites. The lattice, where all the sites are identical, is simple, and the corresponding single-electron band structure, where two cosine-type bands touch without an energy gap, is also simple. We prove that the ground state of the model is unique and ferromagnetic at half-filling of the lower band, if the lower band is nearly flat and the strength of on-site repulsion is larger than a certain value which is independent of the lattice size. This is the first example of ferromagnetism in three dimensional non-singular models with a gapless band structure.
Quasiparticle semiconductor band structures including spin-orbit interactions.
Malone, Brad D; Cohen, Marvin L
2013-03-13
We present first-principles calculations of the quasiparticle band structure of the group IV materials Si and Ge and the group III-V compound semiconductors AlP, AlAs, AlSb, InP, InAs, InSb, GaP, GaAs and GaSb. Calculations are performed using the plane wave pseudopotential method and the 'one-shot' GW method, i.e. G(0)W(0). Quasiparticle band structures, augmented with the effects of spin-orbit, are obtained via a Wannier interpolation of the obtained quasiparticle energies and calculated spin-orbit matrix. Our calculations explicitly treat the shallow semicore states of In and Ga, which are known to be important in the description of the electronic properties, as valence states in the quasiparticle calculation. Our calculated quasiparticle energies, combining both the ab initio evaluation of the electron self-energy and the vector part of the pseudopotential representing the spin-orbit effects, are in generally very good agreement with experimental values. These calculations illustrate the predictive power of the methodology as applied to group IV and III-V semiconductors.
NASA Astrophysics Data System (ADS)
Pandiyan, Rajesh; Oulad Elhmaidi, Zakaria; Sekkat, Zouheir; Abd-lefdil, Mohammed; El Khakani, My Ali
2017-02-01
We report here on the use of pulsed KrF-laser deposition (PLD) technique for the growth of high-quality Cu2ZnSnS4 (CZTS) thin films onto Si, and glass substrates without resorting to any post sulfurization process. The PLD-CZTS films were deposited at room temperature (RT) and then subjected to post annealing at different temperatures ranging from 200 to 500 °C in Argon atmosphere. The X-ray diffraction and Raman spectroscopy confirmed that the PLD films crystallize in the characteristic kesterite CZTS structure regardless of their annealing temperature (Ta), but their crystallinity is much improved for Ta ≥ 400 °C. The PLD-CZTS films were found to exhibit a relatively dense morphology with a surface roughness (RMS) that increases with Ta (from ∼14 nm at RT to 70 nm at Ta = 500 °C with a value around 40 nm for Ta = 300-400 °C). The optical bandgap of the PLD-CZTS films, was derived from UV-vis transmission spectra analysis, and found to decrease from 1.73 eV for non-annealed films to ∼1.58 eV for those annealed at Ta = 300 °C. These band gap values are very close to the optimum value needed for an ideal solar cell absorber. In order to achieve a complete reconstruction of the one-dimensional energy band structure of these PLD-CZTS absorbers, we have combined both XPS and UPS spectroscopies to determine their chemical bondings, the position of their valence band maximum (relative to Fermi level), and their work function values. This enabled us to sketch out, as accurately as possible, the band alignment of the heterojunction interface formed between CZTS and both CdS and ZnS buffer layer materials.
NASA Technical Reports Server (NTRS)
Spann, J. F., Jr.; Germany, G. A.; Brittnacher, M. J.; Parks, G. K.; Elsen, R.
1997-01-01
The January 10-11, 1997 magnetic cloud event provided a rare opportunity to study auroral energy deposition under varying but intense IMF conditions. The Wind spacecraft located about 100 RE upstream monitored the IMF and plasma parameters during the passing of the cloud. The Polar Ultraviolet Imager (UVI) observed the aurora[ precipitation during the first encounter of the cloud with Earth's magnetosphere and during several subsequent substorm events. The UVI has the unique capability of measuring the energy flux and characteristic energy of the precipitating electrons through the use of narrow band filters that distinguish short and long wavelength molecular nitrogen emissions. The spatial and temporal characteristics of the precipitating electron energy will be discussed beginning with the inception of the event at the Earth early January 1 Oth and continuing through the subsidence of auroral activity on January 11th.
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.
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
NASA Astrophysics Data System (ADS)
Walrath, Jenna Cherie
Low-dimensional semiconductor structures are important for a wide variety of applications, and recent advances in nanoscale fabrication are paving the way for increasingly precise nano-engineering of a wide range of materials. It is therefore essential that the physics of materials at the nanoscale are thoroughly understood to unleash the full potential of nanotechnology, requiring the development of increasingly sophisticated instrumentation and modeling. Of particular interest is the relationship between the local density of states (LDOS) of low-dimensional structures and the band structure and local electronic properties. This dissertation presents the investigation of the band structure, LDOS, and local electronic properties of nanostructures ranging from zero-dimensional (0D) quantum dots (QDs) to two-dimensional (2D) thin films, synthesizing computational and experimental approaches including Poisson-Schrodinger band structure calculations, scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), and scanning thermoelectric microscopy (SThEM). A method is presented for quantifying the local Seebeck coefficient (S) with SThEM, using a quasi-3D conversion matrix approach to directly convert temperature gradient-induced voltages S. For a GaAs p-n junction, the resulting S-profile is consistent with that computed using the free carrier concentration profile. This combined computational-experimental approach is expected to enable nanoscale measurements of S across a wide variety of heterostructure interfaces. The local carrier concentration, n, is profiled across epitaxial InAs/GaAs QDs, where SThEM is used to profile the temperature gradient-induced voltage, which is converted to a profile of the local S and finally to an n profile. The S profile is converted to a conduction band-edge profile and compared with Poisson-Schrodinger band-edge simulations. The combined computational-experimental approach suggests a reduced n in the QD center in
DOE Office of Scientific and Technical Information (OSTI.GOV)
Chakraborty, Subrata; Vijay, Amrendra, E-mail: avijay@iitm.ac.in
Using a second-quantized many-electron Hamiltonian, we obtain (a) an effective Hamiltonian suitable for materials whose electronic properties are governed by a set of strongly correlated bands in a narrow energy range and (b) an effective spin-only Hamiltonian for magnetic materials. The present Hamiltonians faithfully include phonon and spin-related interactions as well as the external fields to study the electromagnetic response properties of complex materials and they, in appropriate limits, reduce to the model Hamiltonians due to Hubbard and Heisenberg. With the Hamiltonian for narrow-band strongly correlated materials, we show that the spin-orbit interaction provides a mechanism for metal-insulator transition, whichmore » is distinct from the Mott-Hubbard (driven by the electron correlation) and the Anderson mechanism (driven by the disorder). Next, with the spin-only Hamiltonian, we demonstrate the spin-orbit interaction to be a reason for the existence of antiferromagnetic phase in materials which are characterized by a positive isotropic spin-exchange energy. This is distinct from the Néel-VanVleck-Anderson paradigm which posits a negative spin-exchange for the existence of antiferromagnetism. We also find that the Néel temperature increases as the absolute value of the spin-orbit coupling increases.« less
Band gap tuning of amorphous Al oxides by Zr alloying
DOE Office of Scientific and Technical Information (OSTI.GOV)
Canulescu, S., E-mail: stec@fotonik.dtu.dk; Schou, J.; Jones, N. C.
2016-08-29
The optical band gap and electronic structure of amorphous Al-Zr mixed oxides with Zr content ranging from 4.8 to 21.9% were determined using vacuum ultraviolet and X-ray absorption spectroscopy. The light scattering by the nano-porous structure of alumina at low wavelengths was estimated based on the Mie scattering theory. The dependence of the optical band gap of the Al-Zr mixed oxides on the Zr content deviates from linearity and decreases from 7.3 eV for pure anodized Al{sub 2}O{sub 3} to 6.45 eV for Al-Zr mixed oxides with a Zr content of 21.9%. With increasing Zr content, the conduction band minimum changes non-linearlymore » as well. Fitting of the energy band gap values resulted in a bowing parameter of ∼2 eV. The band gap bowing of the mixed oxides is assigned to the presence of the Zr d-electron states localized below the conduction band minimum of anodized Al{sub 2}O{sub 3}.« less
Elimination of surface band bending on N-polar InN with thin GaN capping
DOE Office of Scientific and Technical Information (OSTI.GOV)
Kuzmík, J., E-mail: Jan.Kuzmik@savba.sk; Haščík, Š.; Kučera, M.
2015-11-09
0.5–1 μm thick InN (0001) films grown by molecular-beam epitaxy with N- or In-polarity are investigated for the presence of native oxide, surface energy band bending, and effects introduced by 2 to 4 monolayers of GaN capping. Ex situ angle-resolved x-ray photo-electron spectroscopy is used to construct near-surface (GaN)/InN energy profiles, which is combined with deconvolution of In3d signal to trace the presence of InN native oxide for different types of polarity and capping. Downwards surface energy band bending was observed on bare samples with native oxide, regardless of the polarity. It was found that the In-polar InN surface is mostmore » readily oxidized, however, with only slightly less band bending if compared with the N-polar sample. On the other hand, InN surface oxidation was effectively mitigated by GaN capping. Still, as confirmed by ultra-violet photo-electron spectroscopy and by energy band diagram calculations, thin GaN cap layer may provide negative piezoelectric polarization charge at the GaN/InN hetero-interface of the N-polar sample, in addition to the passivation effect. These effects raised the band diagram up by about 0.65 eV, reaching a flat-band profile.« less
High Peak Power Test and Evaluation of S-band Waveguide Switches
NASA Astrophysics Data System (ADS)
Nassiri, A.; Grelick, A.; Kustom, R. L.; White, M.
1997-05-01
The injector and source of particles for the Advanced Photon Source is a 2856-MHz S-band electron-positron linear accelerator (linac) which produces electrons with energies up to 650 MeV or positrons with energies up to 450 MeV. To improve the linac rf system availability, an additional modulator-klystron subsystem is being constructed to provide a switchable hot spare unit for each of the five exsisting S-band transmitters. The switching of the transmitters will require the use of SF6-pressurized S-band waveguide switches at a peak operating power of 35 MW. Such rf switches have been successfully operated at other accelerator facilities but at lower peak powers. A test stand has been set up at the Stanford Linear Accelerator Center (SLAC) Klystron Factory to conduct tests comparing the power handling characteristics of two WR-284 and one WR-340 switches. Test results are presented and their implications for the design of the switching system are discussed.
NASA Astrophysics Data System (ADS)
Magnuson, Martin; Schmidt, Susann; Hultman, Lars; Högberg, Hans
2017-11-01
The electronic structure and chemical bonding in reactively magnetron sputtered Zr Hx (x =0.15 , 0.30, 1.16) thin films with oxygen content as low as 0.2 at.% are investigated by 4d valence band, shallow 4p core-level, and 3d core-level x-ray photoelectron spectroscopy. With increasing hydrogen content, we observe significant reduction of the 4d valence states close to the Fermi level as a result of redistribution of intensity toward the H 1s-Zr 4d hybridization region at ˜6 eV below the Fermi level. For low hydrogen content (x =0.15 , 0.30), the films consist of a superposition of hexagonal closest-packed metal (α phase) and understoichiometric δ -Zr Hx (Ca F2 -type structure) phases, while for x =1.16 , the films form single-phase Zr Hx that largely resembles that of stoichiometric δ -Zr H2 phase. We show that the cubic δ -Zr Hx phase is metastable as thin film up to x =1.16 , while for higher H contents the structure is predicted to be tetragonally distorted. For the investigated Zr H1.16 film, we find chemical shifts of 0.68 and 0.51 eV toward higher binding energies for the Zr 4 p3 /2 and 3 d5 /2 peak positions, respectively. Compared to the Zr metal binding energies of 27.26 and 178.87 eV, this signifies a charge transfer from Zr to H atoms. The change in the electronic structure, spectral line shapes, and chemical shifts as a function of hydrogen content is discussed in relation to the charge transfer from Zr to H that affects the conductivity by charge redistribution in the valence band.
Wurtzite/zinc-blende electronic-band alignment in basal-plane stacking faults in semi-polar GaN
NASA Astrophysics Data System (ADS)
Monavarian, Morteza; Hafiz, Shopan; Izyumskaya, Natalia; Das, Saikat; Özgür, Ümit; Morkoç, Hadis; Avrutin, Vitaliy
2016-02-01
Heteroepitaxial semipolar and nonpolar GaN layers often suffer from high densities of extended defects including basal plane stacking faults (BSFs). BSFs which are considered as inclusions of cubic zinc-blende phase in wurtzite matrix act as quantum wells strongly affecting device performance. Band alignment in BSFs has been discussed as type of band alignment at the wurtzite/zinc blende interface governs the response in differential transmission; fast decay after the pulse followed by slow recovery due to spatial splitting of electrons and heavy holes for type- II band alignment in contrast to decay with no recovery in case of type I band alignment. Based on the results, band alignment is demonstrated to be of type II in zinc-blende segments in wurtzite matrix as in BSFs.
Potential energy surface and vibrational band origins of the triatomic lithium cation
NASA Astrophysics Data System (ADS)
Searles, Debra J.; Dunne, Simon J.; von Nagy-Felsobuki, Ellak I.
The 104 point CISD Li +3 potential energy surface and its analytical representation is reported. The calculations predict the minimum energy geometry to be an equilateral triangle of side RLiLi = 3.0 Å and of energy - 22.20506 E h. A fifth-order Morse—Dunham type analytical force field is used in the Carney—Porter normal co-ordinate vibrational Hamiltonian, the corresponding eigenvalue problem being solved variationally using a 560 configurational finite-element basis set. The predicted assignment of the vibrational band origins is in accord with that reported for H +3. Moreover, for 6Li +3 and 7Li +3 the lowest i.r. accessible band origin is the overlineν0,1,±1 predicted to be at 243.6 and 226.0 cm -1 respectively.
NASA Astrophysics Data System (ADS)
Jones, D. B.; Neves, R. F. C.; Lopes, M. C. A.; da Costa, R. F.; do N. Varella, M. T.; Bettega, M. H. F.; Lima, M. A. P.; García, G.; Limão-Vieira, P.; Brunger, M. J.
2016-03-01
We report results from a joint experimental and theoretical investigation into electron scattering from the important industrial species furfural (C5H4O2). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C5H4O2. The measurements were carried out at energies in the range 20-40 eV, and for scattered-electron angles between 10° and 90°. The energy resolution of those experiments was typically ˜80 meV. Corresponding Schwinger multichannel method with pseudo-potential calculations, for energies between 6-50 eV and with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were undertaken at the static exchange plus polarisation-level using a minimum orbital basis for single configuration interaction (MOB-SCI) approach. Agreement between the measured and calculated DCSs was qualitatively quite good, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOB-SCI. The role of multichannel coupling on the computed electronic-state DCSs is also explored in some detail.
NASA Astrophysics Data System (ADS)
Wu, Yi-hong; Fujita, Shizuo; Fujita, Shigeo
1990-01-01
We report on the calculations of energy band gaps based on the semiempirical tight-binding model for short-period (ZnTe)m(ZnSe)n and (ZnS)m(ZnSe)n strained-layer superlattices (SLSs). During the calculation, much attention has been paid to the modeling of strain effect. It is found that (ZnTe)m(ZnSe)n superlattices grown on InAs, InP, and GaAs substrates show very different electronic properties from each other, which is consistent with experimental results now available. Assuming that the emission observed for (ZnTe)m(ZnSe)n SLS originates from intrinsic luminescence, we obtain an unstrained valence-band offset of 1.136±0.1 eV for this superlattice. On the other hand, the band gap of (ZnS)m(ZnSe)n superlattice grown coherently on GaP is found to exhibit a much stronger structure dependence than that grown coherently on GaAs. The difference of energy gap between superlattice with equal monolayers (m=n) and the corresponding alloy with equal chalcogenide composition is also discussed.
NASA Technical Reports Server (NTRS)
Asnin, V. M.; Krainsky, I. L.
1998-01-01
A fine structure was discovered in the low-energy peak of the secondary electron emission spectra of the diamond surface with negative electron affinity. We studied this structure for the (100) surface of the natural type-IIb diamond crystal. We have found that the low-energy peak consists of a total of four maxima. The relative energy positions of three of them could be related to the electron energy minima near the bottom of the conduction band. The fourth peak, having the lowest energy, was attributed to the breakup of the bulk exciton at the surface during the process of secondary electron emission.
NASA Astrophysics Data System (ADS)
Rodríguez-Magdaleno, K. A.; Pérez-Álvarez, R.; Martínez-Orozco, J. C.; Pernas-Salomón, R.
2017-04-01
In this work the generation of an intermediate band of energy levels from multi-shell spherical GaAs /AlxGa1-x As quantum dot shells-size distribution is reported. Within the effective mass approximation the electronic structure of a GaAs spherical quantum-dot surrounded by one, two and three shells is studied in detail using a numerically stable transfer matrix method. We found that a shells-size distribution characterized by continuously wider GaAs domains is a suitable mechanism to generate the intermediate band whose width is also dependent on the Aluminium concentration x. Our results suggest that this effective mechanism can be used for the design of wider intermediate band than reported in other quantum systems with possible solar cells enhanced performance.
Determination of shift in energy of band edges and band gap of ZnSe spherical quantum dot
NASA Astrophysics Data System (ADS)
Siboh, Dutem; Kalita, Pradip Kumar; Sarma, Jayanta Kumar; Nath, Nayan Mani
2018-04-01
We have determined the quantum confinement induced shifts in energy of band edges and band gap with respect to size of ZnSe spherical quantum dot employing an effective confinement potential model developed in our earlier communication "arXiv:1705.10343". We have also performed phenomenological analysis of our theoretical results in comparison with available experimental data and observe a very good agreement in this regard. Phenomenological success achieved in this regard confirms validity of the confining potential model as well as signifies the capability and applicability of the ansatz for the effective confining potential to have reasonable information in the study of real nano-structured spherical systems.
Colloidal nanocrystals as LEGO® bricks for building electronic band structure models.
Tadjine, Athmane; Delerue, Christophe
2018-03-28
The synthesis of self-assembled semiconductor nanocrystal (NC) superlattices using oriented attachment recently became a flourishing research topic. This technique already produced remarkable forms of NC superlattices, such as linear chains, mono and multilayer square lattices, and silicene-like honeycomb lattices. In the case of lead chalcogenide semiconductors where NCs are in the form of truncated nanocubes, the attachment mostly occurs via (100) facets. In this work, we show that all these structures can be seen as sub-structures of a simple cubic lattice. From this, we investigate a rich variety of one-dimensional or two-dimensional superlattices that could be built as few lines or few layers taken from the same cubic system following different crystallographic orientations. Each NC can be therefore considered as a LEGO® brick, and any superlattice can be obtained from another one by rearranging the bricks. Moreover, we show that this concept of LEGO® bricks can be extended to the calculation of the electronic band structure of the superlattices. This leads to a simple yet powerful way to build analytical Hamiltonians that present band structures in excellent agreement with more elaborate atomistic tight-binding calculations. This LEGO® concept could guide the synthesis of superlattices and LEGO® Hamiltonians should greatly simplify further studies on the (opto-)electronic properties of such structures.
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.
Electron-impact electronic-state excitation of para-benzoquinone
NASA Astrophysics Data System (ADS)
Jones, D. B.; da Costa, R. F.; Kossoski, F.; Varella, M. T. do N.; Bettega, M. H. F.; Ferreira da Silva, F.; Limão-Vieira, P.; García, G.; Lima, M. A. P.; White, R. D.; Brunger, M. J.
2018-03-01
Angle resolved electron energy loss spectra (EELS) for para-benzoquinone (C6H4O2) have been recorded for incident electron energies of 20, 30, and 40 eV. Measured differential cross sections (DCSs) for electronic band features, composed of a combination of energetically unresolved electronic states, are subsequently derived from those EELS. Where possible, the obtained DCSs are compared with those calculated using the Schwinger multichannel method with pseudopotentials. These calculations were performed using a minimum orbital basis single configuration interaction framework at the static exchange plus polarisation level. Here, quite reasonable agreement between the experimental cross sections and the theoretical cross sections for the summation of unresolved states was observed.
Importance of conduction electron correlation in a Kondo lattice, Ce₂CoSi₃.
Patil, Swapnil; Pandey, Sudhir K; Medicherla, V R R; Singh, R S; Bindu, R; Sampathkumaran, E V; Maiti, Kalobaran
2010-06-30
Kondo systems are usually described by the interaction of the correlation induced local moments with the highly itinerant conduction electrons. Here, we study the role of electron correlations among conduction electrons in the electronic structure of a Kondo lattice compound, Ce₂CoSi₃, using high resolution photoemission spectroscopy and ab initio band structure calculations, where Co 3d electrons contribute in the conduction band. High energy resolution employed in the measurements helped to reveal the signatures of Ce 4f states derived Kondo resonance features at the Fermi level and the dominance of Co 3d contributions at higher binding energies in the conduction band. The lineshape of the experimental Co 3d band is found to be significantly different from that obtained from the band structure calculations within the local density approximations, LDA. Consideration of electron-electron Coulomb repulsion, U, among Co 3d electrons within the LDA + U method leads to a better representation of experimental results. The signature of an electron correlation induced satellite feature is also observed in the Co 2p core level spectrum. These results clearly demonstrate the importance of the electron correlation among conduction electrons in deriving the microscopic description of such Kondo systems.
Nitric oxide excited under auroral conditions: Excited state densities and band emissions
NASA Astrophysics Data System (ADS)
Cartwright, D. C.; Brunger, M. J.; Campbell, L.; Mojarrabi, B.; Teubner, P. J. O.
2000-09-01
Electron impact excitation of vibrational levels in the ground electronic state and nine excited electronic states in NO has been simulated for an IBC II aurora (i.e., ˜10 kR in 3914 Å radiation) in order to predict NO excited state number densities and band emission intensities. New integral electron impact excitation cross sections for NO were combined with a measured IBC II auroral secondary electron distribution, and the vibrational populations of 10 NO electronic states were determined under conditions of statistical equilibrium. This model predicts an extended vibrational distribution in the NO ground electronic state produced by radiative cascade from the seven higher-lying doublet excited electronic states populated by electron impact. In addition to significant energy storage in vibrational excitation of the ground electronic state, both the a 4Π and L2 Φ excited electronic states are predicted to have relatively high number densities because they are only weakly connected to lower electronic states by radiative decay. Fundamental mode radiative transitions involving the lowest nine excited vibrational levels in the ground electronic state are predicted to produce infrared (IR) radiation from 5.33 to 6.05 μm with greater intensity than any single NO electronic emission band. Fundamental mode radiative transitions within the a 4Π electronic state, in the 10.08-11.37 μm region, are predicted to have IR intensities comparable to individual electronic emission bands in the Heath and ɛ band systems. Results from this model quantitatively predict the vibrational quantum number dependence of the NO IR measurements of Espy et al. [1988].
Spin-to-charge conversion for hot photoexcited electrons in germanium
NASA Astrophysics Data System (ADS)
Zucchetti, C.; Bottegoni, F.; Isella, G.; Finazzi, M.; Rortais, F.; Vergnaud, C.; Widiez, J.; Jamet, M.; Ciccacci, F.
2018-03-01
We investigate the spin-to-charge conversion in highly doped germanium as a function of the kinetic energy of the carriers. Spin-polarized electrons are optically generated in the Ge conduction band, and their kinetic energy is varied by changing the photon energy in the 0.7-2.2 eV range. The spin detection scheme relies on spin-dependent scattering inside Ge, which yields an inverse spin-Hall electromotive force. The detected signal shows a sign inversion for h ν ≈1 eV which can be related to an interplay between the spin relaxation of high-energy electrons photoexcited from the heavy-hole and light-hole bands and that of low-energy electrons promoted from the split-off band. The inferred spin-Hall angle increases by about 3 orders of magnitude within the analyzed photon energy range. Since, for increasing photon energies, the phonon contribution to spin scattering exceeds that of impurities, our result indicates that the spin-to-charge conversion mediated by phonons is much more efficient than the one mediated by impurities.
NASA Astrophysics Data System (ADS)
Derez, Tine; Van Der Donck, Tom; Plümper, Oliver; Muchez, Philippe; Pennock, Gill; Drury, Martyn R.; Sintubin, Manuel
2017-07-01
Fine extinction bands (FEBs) (also known as deformation lamellae) visible with polarized light microscopy in quartz consist of a range of nanostructures, inferring different formation processes. Previous transmission electron microscopy studies have shown that most FEB nanostructures in naturally deformed quartz are elongated subgrains formed by recovery of dislocation slip bands. Here we show that three types of FEB nanostructure occur in naturally deformed vein quartz from the low-grade metamorphic High-Ardenne slate belt (Belgium). Prismatic oriented FEBs are defined by bands of dislocation walls. Dauphiné twin boundaries present along the FEB boundaries probably formed after FEB formation. In an example of two sub-rhombohedral oriented FEBs, developed as two sets in one grain, the finer FEB set consists of elongated subgrains, similar to FEBs described in previous transmission electron microscopy studies. The second wider FEB set consists of bands with different dislocation density and fluid-inclusion content. The wider FEB set is interpreted as bands with different plastic strain associated with the primary growth banding of the vein quartz grain. The nanometre-scale fluid inclusions are interpreted to have formed from structurally bounded hydroxyl groups that moreover facilitated formation of the elongate subgrains. Larger fluid inclusions aligned along FEBs are explained by fluid-inclusion redistribution along dislocation cores. The prismatic FEB nanostructure and the relation between FEBs and growth bands have not been recognized before, although related structures have been reported in experimentally deformed quartz.
Ultrafast dynamics and decoherence of quasiparticles in surface bands: Development of the formalism
NASA Astrophysics Data System (ADS)
Gumhalter, Branko
2005-10-01
We describe a formalism suitable for studying the ultrafast dynamics and nonadiabatic effects associated with propagation of a single electron injected into an empty band. Within the band the electron is coupled to vibrational or electronic excitations that can be modeled by bosons. The formalism is based on the application of cumulant expansion to calculations of diagonal single particle propagators that are used in the interpretations of time resolved measurements of the surface electronic structure. Second and fourth order cumulants which arise from linear coupling to bosonic excitations and give leading contributions to the renormalization of propagators are explicitly calculated in the real time domain and their properties analyzed. This approach enables the assessment of transient effects and energy transfer associated with nonadiabatic response of the system to promotion of electrons into unoccupied bands, as well as of higher order corrections to the lifetimes and energy shifts of the initial electronic states that in the adiabatic regime are obtained from Fermi’s golden rule approach or its improvements such as the GW approximation. In the form presented the formalism is particularly suitable for studying the non-Markovian evolution and ultrafast decoherence of electronic states encountered in electron spectroscopies of quasi-two-dimensional bands on metal surfaces whose descriptions are inaccessible to the approaches based on the adiabatic hypothesis. The fast convergence of the results obtained by this procedure is demonstrated for a simple model system relevant to surface problems. On the basis of this and some general properties of cumulants it is argued that in the majority of surface problems involving electron-boson interactions the ultrafast dynamics of quasiparticles is accurately described by the second order cumulant, which can be calculated with the effort not exceeding those encountered in the standard GW approximation calculations.
Development of a secondary electron energy analyzer for a transmission electron microscope.
Magara, Hideyuki; Tomita, Takeshi; Kondo, Yukihito; Sato, Takafumi; Akase, Zentaro; Shindo, Daisuke
2018-04-01
A secondary electron (SE) energy analyzer was developed for a transmission electron microscope. The analyzer comprises a microchannel plate (MCP) for detecting electrons, a coil for collecting SEs emitted from the specimen, a tube for reducing the number of backscattered electrons incident on the MCP, and a retarding mesh for selecting the energy of SEs incident on the MCP. The detection of the SEs associated with charging phenomena around a charged specimen was attempted by performing electron holography and SE spectroscopy using the energy analyzer. The results suggest that it is possible to obtain the energy spectra of SEs using the analyzer and the charging states of a specimen by electron holography simultaneously.
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.
Ultrafast Electron Dynamics in Solar Energy Conversion.
Ponseca, Carlito S; Chábera, Pavel; Uhlig, Jens; Persson, Petter; Sundström, Villy
2017-08-23
Electrons are the workhorses of solar energy conversion. Conversion of the energy of light to electricity in photovoltaics, or to energy-rich molecules (solar fuel) through photocatalytic processes, invariably starts with photoinduced generation of energy-rich electrons. The harvesting of these electrons in practical devices rests on a series of electron transfer processes whose dynamics and efficiencies determine the function of materials and devices. To capture the energy of a photogenerated electron-hole pair in a solar cell material, charges of opposite sign have to be separated against electrostatic attractions, prevented from recombining and being transported through the active material to electrodes where they can be extracted. In photocatalytic solar fuel production, these electron processes are coupled to chemical reactions leading to storage of the energy of light in chemical bonds. With the focus on the ultrafast time scale, we here discuss the light-induced electron processes underlying the function of several molecular and hybrid materials currently under development for solar energy applications in dye or quantum dot-sensitized solar cells, polymer-fullerene polymer solar cells, organometal halide perovskite solar cells, and finally some photocatalytic systems.
Temperature-induced band shift in bulk γ-InSe by angle-resolved photoemission spectroscopy
NASA Astrophysics Data System (ADS)
Xu, Huanfeng; Wang, Wei; Zhao, Yafei; Zhang, Xiaoqian; Feng, Yue; Tu, Jian; Gu, Chenyi; Sun, Yizhe; Liu, Chang; Nie, Yuefeng; Edmond Turcu, Ion C.; Xu, Yongbing; He, Liang
2018-05-01
Indium selenide (InSe) has recently become popular research topics because of its unique layered crystal structure, direct band gap and high electron mobilities. In this work, we have acquired the electronic structure of bulk γ-InSe at various temperatures using angle-resolved photoemission spectroscopy (ARPES). We have also found that as the temperature decreases, the valence bands of γ-InSe exhibit a monotonic shift to lower binding energies. This band shift is attributed to the change of lattice parameters and has been validated by variable temperature X-ray diffraction measurements and theoretical calculations.
Demonstration of transmission high energy electron microscopy
Merrill, F. E.; Goett, J.; Gibbs, J. W.; ...
2018-04-06
High energy electrons have been used to investigate an extension of transmission electron microscopy. This technique, transmission high energy electron microscopy (THEEM), provides two additional capabilities to electron microscopy. First, high energy electrons are more penetrating than low energy electrons, and thus, they are able to image through thicker samples. Second, the accelerating mode of a radio-frequency linear accelerator provides fast exposures, down to 1 ps, which are ideal for flash radiography, making THEEM well suited to study the evolution of fast material processes under dynamic conditions. Lastly, initial investigations with static objects and during material processing have been performedmore » to investigate the capabilities of this technique.« less
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.
NASA Astrophysics Data System (ADS)
Ferdous, F.; Haque, A.
2007-05-01
The effect of redistribution of elastic strain relaxation on the energy band structures of GaInAsP/InP compressively strained membrane quantum wires fabricated by electron-beam lithography, reactive-ion etching and two-step epitaxial growth is theoretically studied using an 8-band k ṡp method. Anisotropic strain analysis by the finite element method shows that due to etching away the top and the bottom InP clad layers in membrane structures, redistribution of strain occurs. It is found that strain redistribution increases the effective bandgap of membrane quantum wire structures causing a blueshift of the emission frequency. Comparison with effective bandgap calculations neglecting confinement and band mixing demonstrates that neglect of these effects leads to an overestimation of the change in the bandgap. We have also investigated the effect of variation of wire width, barrier strain compensation, number of stacked quantum wire layers, and thickness of the top and the bottom residual InP layers in membrane structures on the change in the effective bandgap of membrane structures.
Diffraction of electrons at intermediate energies
NASA Astrophysics Data System (ADS)
Ascolani, H.; Barrachina, R. O.; Guraya, M. M.; Zampieri, G.
1992-08-01
We present a theory of the elastic scattering of electrons from crystalline surfaces that contains both low-energy-electron-diffraction (LEED) effects at low energies and x-ray-photoelectron- and Auger-electron-diffraction (XPD/AED) effects at intermediate energies. The theory is based on a cluster-type approach to the scattering problem and includes temperature effects. The transition from one regime to the other may be explained as follows: At low energies all the scattered waves add coherently, and the intensity is dominated by LEED effects. At intermediate energies the thermal vibration of the atoms destroys the long-range coherency responsible for the LEED peaks, but affects little the interference of those waves that share parts of their paths inside the solid. Thus, the interference of these waves comes to dominate the intensity, giving rise to structures similar to those observed in XPD/AED experiments. We perform a calculation of the elastic reflection of electrons from Cu(001) that is in good agreement with the experiment in the range 200-1500 eV. At low energies the intensity is dominated by LEED peaks; at 400 eV LEED peaks and XPD/AED structures coexist; and above this energy the intensity is dominated by the latter. We analyze the contributions to the intensity at intermediate energies of the interferences in the incoming and outgoing parts of the electron path.
Brandhorst, Jr., Henry W.; Chen, Zheng
2000-01-01
Efficient thermophotovoltaic conversion can be performed using photovoltaic devices with a band gap in the 0.75-1.4 electron volt range, and selective infrared emitters chosen from among the rare earth oxides which are thermally stimulated to emit infrared radiation whose energy very largely corresponds to the aforementioned band gap. It is possible to use thermovoltaic devices operating at relatively high temperatures, up to about 300.degree. C., without seriously impairing the efficiency of energy conversion.
Yun, Dong-Jin; Shin, Weon-Ho; Bulliard, Xavier; Park, Jong Hwan; Kim, Seyun; Chung, Jae Gwan; Kim, Yongsu; Heo, Sung; Kim, Seong Heon
2016-08-26
A novel, direct method for the characterization of the energy level alignments at bulk-heterojunction (BHJ)/electrode interfaces on the basis of electronic spectroscopy measurements is proposed. The home-made in situ photoemission system is used to perform x-ray/ultraviolet photoemission spectroscopy (XPS/UPS), reflection electron energy loss spectroscopy (REELS) and inverse photoemission spectroscopy of organic-semiconductors (OSCs) deposited onto a Au substrate. Through this analysis system, we are able to obtain the electronic structures of a boron subphthalocyanine chloride:fullerene (SubPC:C60) BHJ and those of the separate OSC/electrode structures (SubPC/Au and C60/Au). Morphology and chemical composition analyses confirm that the original SubPC and C60 electronic structures remain unchanged in the electrodes prepared. Using this technique, we ascertain that the position and area of the nearest peak to the Fermi energy (EF = 0 eV) in the UPS (REELS) spectra of SubPC:C60 BHJ provide information on the highest occupied molecular orbital level (optical band gap) and combination ratio of the materials, respectively. Thus, extracting the adjusted spectrum from the corresponding SubPC:C60 BHJ UPS (REELS) spectrum reveals its electronic structure, equivalent to that of the C60 materials. This novel analytical approach allows complete energy-level determination for each combination ratio by separating its electronic structure information from the BHJ spectrum.
Influence of non-collisional laser heating on the electron dynamics in dielectric materials
NASA Astrophysics Data System (ADS)
Barilleau, L.; Duchateau, G.; Chimier, B.; Geoffroy, G.; Tikhonchuk, V.
2016-12-01
The electron dynamics in dielectric materials induced by intense femtosecond laser pulses is theoretically addressed. The laser driven temporal evolution of the energy distribution of electrons in the conduction band is described by a kinetic Boltzmann equation. In addition to the collisional processes for energy transfer such as electron-phonon-photon and electron-electron interactions, a non-collisional process for photon absorption in the conduction band is included. It relies on direct transitions between sub-bands of the conduction band through multiphoton absorption. This mechanism is shown to significantly contribute to the laser heating of conduction electrons for large enough laser intensities. It also increases the time required for the electron distribution to reach the equilibrium state as described by the Fermi-Dirac statistics. Quantitative results are provided for quartz irradiated by a femtosecond laser pulse with a wavelength of 800 nm and for intensities in the range of tens of TW cm-2, lower than the ablation threshold. The change in the energy deposition induced by this non-collisional heating process is expected to have a significant influence on the laser processing of dielectric materials.
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.
NASA Astrophysics Data System (ADS)
Kagan, M. Yu.; Val'kov, V. V.
2011-07-01
We search for marginal Fermi-liquid behavior [1] in the two-band Hubbard model with one narrow band. We consider the limit of low electron densities in the bands and strong intraband and interband Hubbard interactions. We analyze the influence of electron polaron effect [2] and other mechanisms of mass enhancement (related to momentum dependence of the self-energies) on the effective mass and scattering times of light and heavy components in the clean case (electron-electron scattering and no impurities). We find the tendency towards phase separation (towards negative partial compressibility of heavy particles) in the 3D case for a large mismatch between the densities of heavy and light bands in the strong-coupling limit. We also observe that for low temperatures and equal densities, the homogeneous state resistivity R( T) ˜ T 2 behaves in a Fermi-liquid fashion in both 3D and 2D cases. For temperatures higher than the effective bandwidth for heavy electrons T > W {*/ h }, the coherent behavior of the heavy component is totally destroyed. The heavy particles move diffusively in the surrounding of light particles. At the same time, the light particles scatter on the heavy ones as if on immobile (static) impurities. In this regime, the heavy component is marginal, while the light one is not. The resistivity saturates for T > W {*/ h } in the 3D case. In 2D, the resistivity has a maximum and a localization tail due to weak-localization corrections of the Altshuler-Aronov type [3]. Such behavior of resistivity could be relevant for some uranium-based heavy-fermion compounds like UNi2Al3 in 3D and for some other mixed-valence compounds possibly including layered manganites in 2D. We also briefly consider the superconductive (SC) instability in the model. The leading instability is towards the p-wave pairing and is governed by the enhanced Kohn-Luttinger [4] mechanism of SC at low electron density. The critical temperature corresponds to the pairing of heavy electrons
Sizable band gap in organometallic topological insulator
NASA Astrophysics Data System (ADS)
Derakhshan, V.; Ketabi, S. A.
2017-01-01
Based on first principle calculation when Ceperley-Alder and Perdew-Burke-Ernzerh type exchange-correlation energy functional were adopted to LSDA and GGA calculation, electronic properties of organometallic honeycomb lattice as a two-dimensional topological insulator was calculated. In the presence of spin-orbit interaction bulk band gap of organometallic lattice with heavy metals such as Au, Hg, Pt and Tl atoms were investigated. Our results show that the organometallic topological insulator which is made of Mercury atom shows the wide bulk band gap of about ∼120 meV. Moreover, by fitting the conduction and valence bands to the band-structure which are produced by Density Functional Theory, spin-orbit interaction parameters were extracted. Based on calculated parameters, gapless edge states within bulk insulating gap are indeed found for finite width strip of two-dimensional organometallic topological insulators.
Transmission effects in unfolding electronic-vibrational electron-molecule energy-loss spectra
DOE Office of Scientific and Technical Information (OSTI.GOV)
Wang Shiyang; Khakoo, Murtadha A.; Johnson, Paul V.
2006-03-15
The results of an investigation concerning the sensitivity of conventional unfolding methods applied to electronic-vibrational electron-energy-loss spectra to the transmission efficiency of electron spectrometers are presented. This investigation was made in an effort to understand differences in the differential cross sections for excitation of low-lying electronic states determined experimentally by various groups using electronic-vibrational energy-loss spectra of N{sub 2}. In these experiments, very similar spectral unfolding methods were used, which relied on similar Franck-Condon factors. However, the overall analyses of the electron scattering spectra (by the individual groups) resulted in large differences among the differential cross sections determined from thesemore » energy-loss spectra. The transmission response of the experimental apparatus to different-energy scattered electrons has often been discussed as a key factor that caused these disagreements. The present investigation shows in contrast that the effect of transmission is smaller than that required to independently explain such differences, implying that other systematic effects are responsible for the existing differences between measurements.« less
NASA Astrophysics Data System (ADS)
Polyansky, Oleg L.; Zobov, Nikolai F.; Mizus, Irina I.; Kyuberis, Aleksandra A.; Lodi, Lorenzo; Tennyson, Jonathan
2018-05-01
Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made at infrared (IR) and ultraviolet (UV) wavelengths. In addition, key O3 IR bands at 10 μm, 5 μm and 3 μm also yield results which differ by a few percent when used for retrievals. These problems stem from the underlying laboratory measurements of the line intensities. Here we use quantum chemical techniques, first principles electronic structure and variational nuclear-motion calculations, to address this problem. A new high-accuracy ab initio dipole moment surface (DMS) is computed. Several spectroscopically-determined potential energy surfaces (PESs) are constructed by fitting to empirical energy levels in the region below 7000 cm-1 starting from an ab initio PES. Nuclear motion calculations using these new surfaces allow the unambiguous determination of the intensities of 10 μm band transitions, and the computation of the intensities of 10 μm and 5 μm bands within their experimental error. A decrease in intensities within the 3 μm is predicted which appears consistent with atmospheric retrievals. The PES and DMS form a suitable starting point both for the computation of comprehensive ozone line lists and for future calculations of electronic transition intensities.
Electronic properties of electron and hole in type-II semiconductor nano-heterostructures
NASA Astrophysics Data System (ADS)
Rahul, K. Suseel; Souparnika, C.; Salini, K.; Mathew, Vincent
2016-05-01
In this project, we record the orbitals of electron and hole in type-II (CdTe/CdSe/CdTe/CdSe) semiconductor nanocrystal using effective mass approximation. In type-II the band edges of both valance and conduction band are higher than that of shell. So the electron and hole get confined in different layers of the hetero-structure. The energy eigen values and eigen functions are calculated by solving Schrodinger equation using finite difference matrix method. Based on this we investigate the effect of shell thickness and well width on energy and probability distribution of ground state (1s) and few excited states (1p,1d,etc). Our results predict that, type-II quantum dots have significant importance in photovoltaic applications.
Yang, Chen; Zhao, Zong-Yan
2017-11-08
In the field of photocatalysis, constructing hetero-structures is an efficient strategy to improve quantum efficiency. However, a lattice mismatch often induces unfavorable interfacial states that can act as recombination centers for photo-generated electron-hole pairs. If the hetero-structure's components have the same crystal structure, this disadvantage can be easily avoided. Conversely, in the process of loading a noble metal co-catalyst onto the TiO 2 surface, a transition layer of noble metal oxides is often formed between the TiO 2 layer and the noble metal layer. In this article, interfacial properties of hetero-structures composed of a noble metal dioxide and TiO 2 with a rutile crystal structure have been systematically investigated using first-principles calculations. In particular, the Schottky barrier height, band bending, and energy band alignments are studied to provide evidence for practical applications. In all cases, no interfacial states exist in the forbidden band of TiO 2 , and the interfacial formation energy is very small. A strong internal electric field generated by interfacial electron transfer leads to an efficient separation of photo-generated carriers and band bending. Because of the differences in the atomic properties of the components, RuO 2 /TiO 2 and OsO 2 /TiO 2 hetero-structures demonstrate band dividing, while RhO 2 /TiO 2 and IrO 2 /TiO 2 hetero-structures have a pseudo-gap near the Fermi energy level. Furthermore, NMO 2 /TiO 2 hetero-structures show upward band bending. Conversely, RuO 2 /TiO 2 and OsO 2 /TiO 2 hetero-structures present a relatively strong infrared light absorption, while RhO 2 /TiO 2 and IrO 2 /TiO 2 hetero-structures show an obvious absorption edge in the visible light region. Overall, considering all aspects of their properties, RuO 2 /TiO 2 and OsO 2 /TiO 2 hetero-structures are more suitable than others for improving the photocatalytic performance of TiO 2 . These findings will provide useful information
Bernheim, M
2006-03-01
This study aims to evaluate the spatial resolution achievable with photoelectrons in order to perform localised UPS or XPS analyses on various heterogeneous samples. This investigation is intentionally restricted to direct image acquisition by immersion objective lenses, involving electrons ejected with initial energies of several tenths of an electron-volt. In order to characterise the contribution of all optical elements, analytical investigations were associated to numerical simulations based on SIMION 7 software. The acquisition of high-quality images implies a simultaneous reduction in spherical and chromatic aberrations by a narrow aperture stop placed at the output pupil of the objective. With such limitations in useful emission angles, it is shown that monochromatic electron beams build images with a resolution of about 1 nm, especially for the acceleration bias mode where the focussing electrode is biased at a positive high voltage. Even energy dispersed electron beams, limited by a 4 eV band pass spectrometer, can produce images convenient for highly localised ESCA analyses (resolution 3 nm), where the objective lens is associated with an aperture stop of 30 microm in diameter without using acceleration voltages above 5000 V.
NASA Astrophysics Data System (ADS)
Pramchu, S.; Jaroenjittichai, A. P.; Laosiritaworn, Y.
2017-09-01
We used density functional theory (DFT) based on generalized gradient approximation (GGA) and hybrid functional (HSE06) to investigate band gap and structural stability of Al2C monolayer and nanotubes. From the results, both GGA and HSE06 band gaps of Al2C monolayer agree well with previously reported data. For the Al2C nanotubes, we found that their band gaps are more sensitive to the size and the chirality than that of the widely studied SiC2 nanotubes, indicating the Al2C nanotubes may have higher band gap tuning capabilities (with varying diameter size and chirality) compared with those of SiC2 nanotubes. We have also discovered a desirable direct band gap in the case of (n,0) nanotubes, although Al2C monolayer band gap is indirect. The calculated strain energy reveals that (n,0) nanotubes constructed by wrapping up Al2C monolayer consume less energy than (0,n) nanotubes. Thus, (n,0) nanotubes is easier to synthesize than (0,n) nanotubes. This discovery of direct band gap in (n,0) Al2C nanotubes and their adjustable band gap suggests them as promising sensitizer for enhancing power conversion efficiency of excitonic solar cells.
Baniecki, John D.; Yamazaki, Takashi; Ricinschi, Dan; Van Overmeere, Quentin; Aso, Hiroyuki; Miyata, Yusuke; Yamada, Hiroaki; Fujimura, Norifumi; Maran, Ronald; Anazawa, Toshihisa; Valanoor, Nagarajan; Imanaka, Yoshihiko
2017-01-01
The valence band (VB) electronic structure and VB alignments at heterointerfaces of strained epitaxial stannate ASnO3 (A=Ca, Sr, and Ba) thin films are characterized using in situ X-ray and ultraviolet photoelectron spectroscopies, with band gaps evaluated using spectroscopic ellipsometry. Scanning transmission electron microscopy with geometric phase analysis is used to resolve strain at atomic resolution. The VB electronic structure is strain state dependent in a manner that correlated with a directional change in Sn-O bond lengths with strain. However, VB offsets are found not to vary significantly with strain, which resulted in ascribing most of the difference in band alignment, due to a change in the band gaps with strain, to the conduction band edge. Our results reveal significant strain tuning of conduction band offsets using epitaxial buffer layers, with strain-induced offset differences as large as 0.6 eV possible for SrSnO3. Such large conduction band offset tunability through elastic strain control may provide a pathway to minimize the loss of charge confinement in 2-dimensional electron gases and enhance the performance of photoelectrochemical stannate-based devices. PMID:28195149
Examining the Displacement of Energy during Formation of Shear Bands
NASA Astrophysics Data System (ADS)
Hernandez, M.; Hilley, G. E.
2011-12-01
M.X. Hernandez, G. Hilley Department of Geological and Environmental Sciences, Stanford University, Stanford, CA This study has originated from an experimental (sandbox) setting that we have previously used to document the link between the kinematics and dynamics of deforming sand in the verge of frictional failure. Our initial experimental setting included a load control system that allowed us to track the changes in load, that when applied to the sand, deform and generate individual shear bands or localized faults. Over the course of earlier experiments, three cameras located at different positions outside the sandbox monitored the movement throughout the run. This current stage of analysis includes using computer programs such as QuickTime to create image sequences of the shear band formation, and Microsoft Excel to visually graph and plot each data sequence. This allows us to investigate the correlation between changes in work measured within our experiments, the construction of topography, slip along shear bands, and the creation of new shear bands. We observed that the measured load generally increased during the experiment to maintain a constant displacement rate as the sand wedge thickened and modeled topography increased. Superposed on this trend were periodic drops in load that appeared temporally coincident with the formation of shear bands in the sand. Using the time series of the loads applied during the experiment, changes in the position of the backstop over time, and the loads measured before, during, and after the time of each shear band formation, we are examining the fraction of the apples work that is absorbed by friction and shear band formation, and what fraction of the apples work is expended in increasing the potential energy of the thickening sand wedge. Our results indicate that before the formation of a continuous shear band, the rate of work done on the sand by the experimental apparatus decreases. This may suggest that once formed, work
Origin of band bending at domain boundaries of MoS2: First-principles study
NASA Astrophysics Data System (ADS)
Kaneko, Tomoaki; Saito, Riichiro
2018-04-01
Using first-principles calculations based on density functional theory, the energetics and electronic structure of domain boundaries of MoS2, in which the same polar edges face each other, are investigated. We find that the interface model with homoelemental bonds is not energetically preferred in this system. The domain boundaries have defect levels that have wide distributions inside the band gap of MoS2. The upshift (or downshift) of the MoS2 energy band occurs around the domain boundaries when the occupation number of electrons in the defect levels increases (or decreases). The charge transfer of electrons from the graphite substrate plays an important role in band bending, which is observed in the recent experiments by scanning tunneling microscopy/spectroscopy.
Monazami, Ehsan; McClimon, John B; Rondinelli, James; Reinke, Petra
2016-12-21
The understanding and control of molecule-metal interfaces is critical to the performance of molecular electronics and photovoltaics devices. We present a study of the interface between C 60 and W, which is a carbide-forming transition metal. The complex solid-state reaction at the interface can be exploited to adjust the electronic properties of the molecule layer. Scanning tunneling microscopy/spectroscopy measurements demonstrate the progression of this reaction from wide band gap (>2.5 eV) to metallic molecular surface during annealing from 300 to 800 K. Differential conduction maps with 10 4 scanning tunneling spectra are used to quantify the transition in the density of states and the reduction of the band gap during annealing with nanometer spatial resolution. The electronic transition is spatially homogeneous, and the surface band gap can therefore be adjusted by a targeted annealing step. The modified molecules, which we call nanospheres, are quite resistant to ripening and coalescence, unlike any other metallic nanoparticle of the same size. Densely packed C 60 and isolated C 60 molecules show the same transition in electronic structure, which confirms that the transformation is controlled by the reaction at the C 60 -W interface. Density functional theory calculations are used to develop possible reaction pathways in agreement with experimentally observed electronic structure modulation. Control of the band gap by the choice of annealing temperature is a unique route to tailoring molecular-layer electronic properties.
Chen, Z H; Yeung, S Y; Li, H; Qian, J C; Zhang, W J; Li, Y Y; Bello, I
2012-05-21
ZnO/Zn(1-x)Pb(x)Se core-shell nanowires (NWs) have been synthesized by a solution based surface ion transfer method at various temperatures. The energy dispersive spectroscopic (EDS) mapping of single NWs suggests that the Zn, Pb and Se atoms are uniformly distributed in their shell layers. The ternary Zn(1-x)Pb(x)Se layers with tunable bandgaps extend the band-edge of optical absorption from 450 nm to 700 nm contrasting with the binary ZnSe layers. The ultraviolet photoelectron spectroscopic (UPS) analysis reveals a transition from the type I to type II band alignment when the x fraction decreases from 0.66 to the value of 0.36 in the nanoshell layers. This quantitative investigation of electronic energy levels at ZnO and Zn(1-x)Pb(x)Se interfaces indicates that the proper type II band alignment is well suited for photovoltaic energy conversion. The photovoltaic cells comprising a ZnO/Zn(1-x)Pb(x)Se nano-heterojunction with the optimized Pb content are expected to be more efficient than the devices sensitized by binary ZnSe or PbSe.
Role of suprathermal electrons during nanosecond laser energy deposit in fused silica
DOE Office of Scientific and Technical Information (OSTI.GOV)
Grua, P.; Hébert, D.; Lamaignère, L.
2014-08-25
An accurate description of interaction between a nanosecond laser pulse and a wide band gap dielectric, such as fused silica, requires the understanding of energy deposit induced by temperature changes occurring in the material. In order to identify the fundamental processes involved in laser-matter interaction, we have used a 1D computational model that allows us to describe a wide set of physical mechanisms and intended for comparison with specially designed “1D experiments.” We have pointed out that suprathermal electrons are very likely implicated in heat conduction, and this assumption has allowed the model to reproduce the experiments.
Electronic structures of of PuX (X=S, Se, Te)
NASA Astrophysics Data System (ADS)
Maehira, Takahiro; Sakai, Eijiro; Tatetsu, Yasutomi
2013-08-01
We have calculated the energy band structures and the Fermi surfaces of PuS, PuSe, and PuTe by using a self-consistent relativistic linear augmented-plane-wave method with the exchange and correlation potential in the local density approximation. In general, the energy bands near the Fermi level are mainly caused by the hybridization between the Pu 5 f and the monochalcogenide p electrons. The obtained main Fermi surfaces consisted of two hole sheets and one electron sheet, which were constructed from the band having both the Pu 5 f state and the monochalcogenide p state.
Electronic structure modifications and band gap narrowing in Zn0.95V0.05O
NASA Astrophysics Data System (ADS)
Ahad, Abdul; Majid, S. S.; Rahman, F.; Shukla, D. K.; Phase, D. M.
2018-04-01
We present here, structural, optical and electronic structure studies on Zn0.95V0.05O, synthesized using solid state method. Rietveld refinement of x-ray diffraction pattern indicates no considerable change in the lattice of doped ZnO. The band gap of doped sample, as calculated by Kubelka-Munk transformed reflectance spectra, has been found reduced compared to pure ZnO. Considerable changes in absorbance in UV-Vis range is observed in doped sample. V doping induced decrease in band gap is supported by x-ray absorption spectroscopy measurements. It is experimentally confirmed that conduction band edge in Zn0.95V0.05O has shifted towards Fermi level than in pure ZnO.
Energy spectrum of cosmic-ray electrons at TeV energies.
Aharonian, F; Akhperjanian, A G; Barres de Almeida, U; Bazer-Bachi, A R; Becherini, Y; Behera, B; Benbow, W; Bernlöhr, K; Boisson, C; Bochow, A; Borrel, V; Braun, I; Brion, E; Brucker, J; Brun, P; Brucker, R; Bulik, T; Büsching, I; Boutelier, T; Carrigan, S; Chadwick, P M; Charbonnier, A; Chaves, R C G; Cheesebrough, A; Chounet, L M; Clapson, A C; Coignet, G; Costamante, L; Dalton, M; Degrange, B; Deil, C; Dickinson, H J; Djannati-Ataï, A; Domainko, W; Drury, L O'C; Dubois, F; Dubus, G; Dyks, J; Dyrda, M; Egberts, K; Emmanoulopoulos, D; Espigat, P; Farnier, C; Feinstein, F; Fiasson, A; Fontaine, G; Füsling, M; Gabici, S; Gallant, Y A; Gérard, L; Giebels, B; Glicenstein, J F; Glück, B; Goret, P; Hadjichristidis, C; Hauser, D; Hauser, M; Heinz, S; Heinzelmann, G; Henri, G; Hermann, G; Hinton, J A; Hoffmann, A; Hofmann, W; Holleran, M; Hoppe, S; Horns, D; Jacholkowska, A; de Jager, O C; Jung, I; Katarzyński, K; Kaufmann, S; Kendziorra, E; Kerschhaggl, M; Khangulyan, D; Khélifi, B; Keogh, D; Komin, Nu; Kosack, K; Lamanna, G; Lenain, J P; Lohse, T; Marandon, V; Martin, J M; Martineau-Huynh, O; Marcowith, A; Maurin, D; McComb, T J L; Medina, C; Moderski, R; Moulin, E; Naumann-Godo, M; de Naurois, M; Nedbal, D; Nekrassov, D; Niemiec, J; Nolan, S J; Ohm, S; Olive, J F; de Oña Wilhelmi, E; Orford, K J; Osborne, J L; Ostrowski, M; Panter, M; Pedaletti, G; Pelletier, G; Petrucci, P O; Pita, S; Pühlhofer, G; Punch, M; Quirrenbach, A; Raubenheimer, B C; Raue, M; Rayner, S M; Renaud, M; Rieger, F; Ripken, J; Rob, L; Rosier-Lees, S; Rowell, G; Rudak, B; Rulten, C B; Ruppel, J; Sahakian, V; Santangelo, A; Schlickeiser, R; Schöck, F M; Schröder, R; Schwanke, U; Schwarzburg, S; Schwemmer, S; Shalchi, A; Skilton, J L; Sol, H; Spangler, D; Stawarz, Ł; Steenkamp, R; Stegmann, C; Superina, G; Tam, P H; Tavernet, J P; Terrier, R; Tibolla, O; van Eldik, C; Vasileiadis, G; Venter, C; Vialle, J P; Vincent, P; Vivier, M; Völk, H J; Volpe, F; Wagner, S J; Ward, M; Zdziarski, A A; Zech, A
2008-12-31
The very large collection area of ground-based gamma-ray telescopes gives them a substantial advantage over balloon or satellite based instruments in the detection of very-high-energy (>600 GeV) cosmic-ray electrons. Here we present the electron spectrum derived from data taken with the High Energy Stereoscopic System (H.E.S.S.) of imaging atmospheric Cherenkov telescopes. In this measurement, the first of this type, we are able to extend the measurement of the electron spectrum beyond the range accessible to direct measurements. We find evidence for a substantial steepening in the energy spectrum above 600 GeV compared to lower energies.
Fragile surface zero-energy flat bands in three-dimensional chiral superconductors
NASA Astrophysics Data System (ADS)
Kobayashi, Shingo; Tanaka, Yukio; Sato, Masatoshi
2015-12-01
We study surface zero-energy flat bands in three-dimensional chiral superconductors with pz(px+i py) ν -wave pairing symmetry (ν is a nonzero integer), based on topological arguments and tunneling conductance. It is shown that the surface flat bands are fragile against (i) the surface misorientation and (ii) the surface Rashba spin-orbit interaction. The fragility of (i) is specific to chiral SCs, whereas that of (ii) happens for general odd-parity SCs. We demonstrate that these flat-band instabilities vanish or suppress a zero-bias conductance peak in a normal/insulator/superconductor junction, which behavior is clearly different from high-Tc cuprates and noncentrosymmetric superconductors. By calculating the angle-resolved conductance, we also discuss a topological surface state associated with the coexistence of line and point nodes.
Thermoluminescent dosimetry in electron beams: energy dependence.
Robar, V; Zankowski, C; Olivares Pla, M; Podgorsak, E B
1996-05-01
The response of thermoluminescent dosimeters to electron irradiations depends on the radiation dose, mean electron energy at the position of the dosimeter in phantom, and the size of the dosimeter. In this paper the semi-empirical expression proposed by Holt et al. [Phys. Med. Biol. 20, 559-570 (1975)] is combined with the calculated electron dose fraction to determine the thermoluminescent dosimetry (TLD) response as a function of the mean electron energy and the dosimeter size. The electron and photon dose fractions, defined as the relative contributions of electrons and bremsstrahlung photons to the total dose for a clinical electron beam, are calculated with Monte Carlo techniques using EGS4. Agreement between the calculated and measured TLD response is very good. We show that the considerable reduction in TLD response per unit dose at low electron energies, i.e., at large depths in phantom, is offset by an ever-increasing relative contribution of bremsstrahlung photons to the total dose of clinical electron beams. This renders the TLD sufficiently reliable for dose measurements over the entire electron depth dose distribution despite the dependence of the TLD response on electron beam energy.
NASA Astrophysics Data System (ADS)
Dong, Xiao; Fang, Xiuxiu; Wang, Yongyong; Song, Xiaohui; Lu, Zhansheng
2018-06-01
Hyperdoped group-III elements can lower the Fermi energy in the band structures of Co-hyperdoped silicon. When the Co-to-X (X = B, Al, Ga) ratio is 2:1, the intermediate band (IB) in the bandgap includes the Fermi energy and is partially filled by electrons, which is in accordance with the requirement of an IB material. The hyperdoped X atoms can cause the blueshift of the sub-bandgap absorption of the compound compared with the material with no shallow-level elements, which is due to the enlargement of the electronic excitation energy of the Co,X-co-doped silicon.
Energy transport in weakly nonlinear wave systems with narrow frequency band excitation.
Kartashova, Elena
2012-10-01
A novel discrete model (D model) is presented describing nonlinear wave interactions in systems with small and moderate nonlinearity under narrow frequency band excitation. It integrates in a single theoretical frame two mechanisms of energy transport between modes, namely, intermittency and energy cascade, and gives the conditions under which each regime will take place. Conditions for the formation of a cascade, cascade direction, conditions for cascade termination, etc., are given and depend strongly on the choice of excitation parameters. The energy spectra of a cascade may be computed, yielding discrete and continuous energy spectra. The model does not require statistical assumptions, as all effects are derived from the interaction of distinct modes. In the example given-surface water waves with dispersion function ω(2)=gk and small nonlinearity-the D model predicts asymmetrical growth of side-bands for Benjamin-Feir instability, while the transition from discrete to continuous energy spectrum, excitation parameters properly chosen, yields the saturated Phillips' power spectrum ~g(2)ω(-5). The D model can be applied to the experimental and theoretical study of numerous wave systems appearing in hydrodynamics, nonlinear optics, electrodynamics, plasma, convection theory, etc.
NASA Astrophysics Data System (ADS)
Fang, Fang
2011-12-01
Public awareness of the increasing energy crisis and the related serious environmental concerns has led to a significantly growing demand for alternative clean and renewable energy resources. Thin film are widely applied in multiple renewable energy devices owing to the reduced amount of raw materials and increase flexibility of choosing from low-cost candidates, which translates directly into reduced capital cost. This is a key driving force to make renewable technology competitive in the energy market. This thesis is focused on the measurement of energy level alignments at interfaces of thin film structures for renewable energy applications. There are two primary foci: II -VI semiconductor ZnSe/ZnTe thin film solar cells and Bi2Te3/Sb2Te3 thin film structures for thermoelectric applications. In both cases, the electronic structure and energy band alignment at interfaces usually controls the carrier transport behavior and determines the quality of the device. High-resolution photoemission spectroscopy (lab-based XPS & synchrotron-based UPS) was used to investigate the chemical and electronic properties of epitaxial Bi2Te3 and Sb2Te3 thin films, in order to validate the anticipated band alignment at interfaces in Bi 2Te3/Sb2Te3 superlattices as one favoring electron-transmission. A simple, thorough two-step treatment of a chemical etching in dilute hydrochloric acid solution and a subsequent annealing at ˜150°C under ultra-high vacuum environment is established to remove the surface oxides completely. It is an essential step to ensure the measurements on electronic states are acquired on stoichimetric, oxide-free clean surface of Bi 2Te3 and Sb2Te3 films. The direct measurement of valence band offsets (VBO) at a real Sb 2Te3/Bi2Te3 interface is designed based on the Kraut model; a special stacking film structure is prepared intentionally: sufficiently thin Sb2Te3 film on top of Bi2Te 3 that photoelectrons from both of them are collected simultaneously. From a
Aghdassi, Nabi; Wang, Qi; Ji, Ru-Ru; Wang, Bin; Fan, Jian; Duhm, Steffen
2018-05-11
7,8,15,16-tetraazaterrylene (TAT) thin films grown on highly oriented pyrolytic graphite (HOPG) substrates were studied extensively with regard to their intrinsic and interfacial electronic properties by means of ultraviolet photoelectron spectroscopy (UPS). Merely weak substrate-adsorbate interaction occurs at the TAT/HOPG interface, with interface energetics being only little affected by the nominal film thickness. Photon energy-dependent UPS performed perpendicular to the molecular planes of TAT multilayer films at room temperature clearly reveals band-like intermolecular dispersion of the TAT highest occupied molecular orbital (HOMO) energy. Based on a comparison with a tight-binding model, a relatively narrow bandwidth of 54 meV is derived, which points to the presence of an intermediate regime between hopping and band-like hole transport. Upon additional deposition of 2,2':5',2″:5″,2″'-quaterthiophene (4T), a 4T:TAT donor-acceptor bulk heterojunction with a considerable HOMO-level offset at the donor-acceptor interface is formed. The 4T:TAT bulk heterojunction likewise exhibits intermolecular dispersion of the TAT HOMO energy, yet with a significant decreased bandwidth.
Electron impact excitation of higher energy states of molecular oxygen in the atmosphere of Europa
NASA Astrophysics Data System (ADS)
Campbell, L.; Tanaka, H.; Kato, H.; Jayaraman, S.; Brunger, M. J.
2012-01-01
Recent measurements of integral cross sections for electron impact excitation of the Schumann-Runge continuum, longest band and second band of molecular oxygen are applied to calculations of emissions from the atmosphere of Europa. Molecules excited to these bands predissociate, producing O(1D) (excited oxygen) atoms which subsequently decay to produce 630.0-nm radiation. Radiation of this wavelength is also produced by direct excitation of O atoms and by the recombination of O _2^+ + 2 with electrons, but these two processes also produce O(1S) atoms which then emit at 557.7 nm. It is shown by modeling that the ratio of 630.0-nm to 557.7-nm is sensitive to the relative importance of the three processes, suggesting that the ratio would be a useful remote sensing probe in the atmosphere of Europa. In particular, the excitation of the Schumann-Runge continuum, longest band and second band is produced by magnetospheric electrons while the recombination is produced by secondary electrons produced in the atmosphere. This difference raises the possibility of determination of the secondary electron spectrum by measurement of light emissions.
C (G)-Band & X (I) - Band Noncoherent Radar Transponder Performance Specification Standard
2002-04-01
TRAINING RANGE NEVADA TEST SITE STANDARD 262-02 ELECTRONIC TRAJECTORY MEASUREMENTS GROUP C (G) – BAND & X (I) – BAND NONCOHERENT RADAR...Date 00 Apr 2002 Report Type N/A Dates Covered (from... to) - Title and Subtitle C (G)-Band & X (I) - Band Noncoherent Radar Transponder...Number of Pages 157 i STANDARD 262-02 C (G) – BAND & X (I) – BAND NONCOHERENT RADAR TRANSPONDER PERFORMANCE SPECIFICATION STANDARD APRIL 2002 Prepared by
Electronic structure and electron momentum densities of Ag2CrO4
NASA Astrophysics Data System (ADS)
Meena, Seema Kumari; Ahuja, B. L.
2018-05-01
We present the first-ever experimental electron momentum density of Ag2CrO4 using 661.65 keV γ-rays from 20 Ci 137Cs source. To validate our experimental data, we have also deduced theoretical Compton profiles, energy bands and density of states using linear combination of atomic orbitals (LCAO) method in the framework of density functional theory. It is seen that the DFT-LDA gives a better agreement with experimental data than free atom model. The energy bands and density of states are also discussed.
Keyshar, Kunttal; Berg, Morgann; Zhang, Xiang; ...
2017-07-19
Here, the values of the ionization energies of transition metal dichalcogenides (TMDs) are needed to assess their potential usefulness in semiconductor heterojunctions for high-performance optoelectronics. Here, we report on the systematic determination of ionization energies for three prototypical TMD monolayers (MoSe 2, WS 2, and MoS 2) on SiO 2 using photoemission electron microscopy with deep ultraviolet illumination. The ionization energy displays a progressive decrease from MoS 2, to WS 2, to MoSe 2, in agreement with predictions of density functional theory calculations. Combined with the measured energy positions of the valence band edge at the Brillouin zone center, wemore » deduce that, in the absence of interlayer coupling, a vertical heterojunction comprising any of the three TMD monolayers would form a staggered (type-II) band alignment. This band alignment could give rise to long-lived interlayer excitons that are potentially useful for valleytronics or efficient electron–hole separation in photovoltaics.« less
Femtosecond MeV Electron Energy-Loss Spectroscopy
NASA Astrophysics Data System (ADS)
Li, R. K.; Wang, X. J.
2017-11-01
Pump-probe electron energy-loss spectroscopy (EELS) with femtosecond temporal resolution will be a transformative research tool for studying nonequilibrium chemistry and electronic dynamics of matter. In this paper, we propose a concept of femtosecond EELS utilizing mega-electron-volt electron beams from a radio-frequency (rf) photocathode source. The high acceleration gradient and high beam energy of the rf gun are critical to the generation of 10-fs electron beams, which enables an improvement of the temporal resolution by more than 1 order of magnitude beyond the state of the art. In our proposal, the "reference-beam technique" relaxes the energy stability requirement of the rf power source by roughly 2 orders of magnitude. The requirements for the electron-beam quality, photocathode, spectrometer, and detector are also discussed. Supported by particle-tracking simulations, we demonstrate the feasibility of achieving sub-electron-volt energy resolution and approximately 10-fs temporal resolution with existing or near-future hardware performance.
Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang
2016-09-07
A free-end adaptive nudged elastic band (FEA-NEB) method is presented for finding transition states on minimum energy paths, where the energy barrier is very narrow compared to the whole paths. The previously proposed free-end nudged elastic band method may suffer from convergence problems because of the kinks arising on the elastic band if the initial elastic band is far from the minimum energy path and weak springs are adopted. We analyze the origin of the formation of kinks and present an improved free-end algorithm to avoid the convergence problem. Moreover, by coupling the improved free-end algorithm and an adaptive strategy, we develop a FEA-NEB method to accurately locate the transition state with the elastic band cut off repeatedly and the density of images near the transition state increased. Several representative numerical examples, including the dislocation nucleation in a penta-twinned nanowire, the twin boundary migration under a shear stress, and the cross-slip of screw dislocation in face-centered cubic metals, are investigated by using the FEA-NEB method. Numerical results demonstrate both the stability and efficiency of the proposed method.
NASA Astrophysics Data System (ADS)
Portz, V.; Schnedler, M.; Eisele, H.; Dunin-Borkowski, R. E.; Ebert, Ph.
2018-03-01
The electron affinity and surface states are of utmost importance for designing the potential landscape within (heterojunction) nanowires and hence for tuning conductivity and carrier lifetimes. Therefore, we determined for stoichiometric nonpolar GaN (10 1 ¯0 ) m -plane facets, i.e., the dominating sidewalls of GaN nanowires, the electron affinity to 4.06 ±0.07 eV and the energy of the empty Ga-derived surface state in the band gap to 0.99 ±0.08 eV below the conduction band minimum using scanning tunneling spectroscopy. These values imply that the potential landscape within GaN nanowires is defined by a surface state-induced Fermi-level pinning, creating an upward band bending at the sidewall facets, which provides an electronic passivation.
The Energy Spectrum of Solar Energetic Electrons
NASA Astrophysics Data System (ADS)
Wang, L.; Yang, L.; Krucker, S.; Wimmer-Schweingruber, R. F.; Bale, S. D.
2015-12-01
Here we present a statistical survey of the energy spectrum of solar energetic electron events (SEEs) observed by the WIND 3DP instrument from 1995 though 2014. For SEEs with the minimum energy below 10 keV and the maximum energy above 100 keV, ~85% (~2%) have a double-power-law energy spectrum with a steepening (hardening) above the break energy, while ~13% have a single-power-law energy spectrum at all energies. The average spectral index is ~2.4 below the energy break and is ~4.0 above the energy break. For SEEs detected only at energies <10 keV (>20 keV), they generally show a single-power-law spectrum with the average index of ~3.0 (~3.3). The spectrum of SEEs detected only below 10 keV appears to get harder with increasing solar activity, but the spectrum of SEEs with higher-energy electrons shows no clear correlation with solar activity. We will also investigate whether the observed energy spectrum of SEEs at 1 AU mainly reflects the electron acceleration at the Sun or the electron transport in the interplanetary medium.
Design of 6 MeV X-band electron linac for dual-head gantry radiotherapy system
NASA Astrophysics Data System (ADS)
Shin, Seung-wook; Lee, Seung-Hyun; Lee, Jong-Chul; Kim, Huisu; Ha, Donghyup; Ghergherehchi, Mitra; Chai, Jongseo; Lee, Byung-no; Chae, Moonsik
2017-12-01
A compact 6 MeV electron linac is being developed at Sungkyunkwan University, in collaboration with the Korea atomic energy research institute (KAERI). The linac will be used as an X-ray source for a dual-head gantry radiotherapy system. X-band technology has been employed to satisfy the size requirement of the dual-head gantry radiotherapy machine. Among the several options available, we selected a pi/2-mode, standing-wave, side-coupled cavity. This choice of radiofrequency (RF) cavity design is intended to enhance the shunt impedance of each cavity in the linac. An optimum structure of the RF cavity with a high-performance design was determined by applying a genetic algorithm during the optimization procedure. This paper describes the detailed design process for a single normal RF cavity and the entire structure, including the RF power coupler and coupling cavity, as well as the beam dynamics results.
Strategic Energy Management Plan for the Santa Ynez Band of Chumash Indians
DOE Office of Scientific and Technical Information (OSTI.GOV)
Davenport, Lars; Smythe, Louisa; Sarquilla, Lindsey
2015-03-27
This plan outlines the Santa Ynez Band of Chumash Indians’ comprehensive energy management strategy including an assessment of current practices, a commitment to improving energy performance and reducing overall energy use, and recommended actions to achieve these goals. Vision Statement The primary objective of the Strategic Energy Management Plan is to implement energy efficiency, energy security, conservation, education, and renewable energy projects that align with the economic goals and cultural values of the community to improve the health and welfare of the tribe. The intended outcomes of implementing the energy plan include job creation, capacity building, and reduced energy costsmore » for tribal community members, and tribal operations. By encouraging energy independence and local power production the plan will promote self-sufficiency. Mission & Objectives The Strategic Energy Plan will provide information and suggestions to guide tribal decision-making and provide a foundation for effective management of energy resources within the Santa Ynez Band of Chumash Indians (SYBCI) community. The objectives of developing this plan include; Assess current energy demand and costs of all tribal enterprises, offices, and facilities; Provide a baseline assessment of the SYBCI’s energy resources so that future progress can be clearly and consistently measured, and current usage better understood; Project future energy demand; Establish a system for centralized, ongoing tracking and analysis of tribal energy data that is applicable across sectors, facilities, and activities; Develop a unifying vision that is consistent with the tribe’s long-term cultural, social, environmental, and economic goals; Identify and evaluate the potential of opportunities for development of long-term, cost effective energy sources, such as renewable energy, energy efficiency and conservation, and other feasible supply- and demand-side options; and Build the SYBCI’s capacity for
Digital direct electron imaging of energy-filtered electron backscatter diffraction patterns
NASA Astrophysics Data System (ADS)
Vespucci, S.; Winkelmann, A.; Naresh-Kumar, G.; Mingard, K. P.; Maneuski, D.; Edwards, P. R.; Day, A. P.; O'Shea, V.; Trager-Cowan, C.
2015-11-01
Electron backscatter diffraction is a scanning electron microscopy technique used to obtain crystallographic information on materials. It allows the nondestructive mapping of crystal structure, texture, and strain with a lateral and depth resolution on the order of tens of nanometers. Electron backscatter diffraction patterns (EBSPs) are presently acquired using a detector comprising a scintillator coupled to a digital camera, and the crystallographic information obtainable is limited by the conversion of electrons to photons and then back to electrons again. In this article we will report the direct acquisition of energy-filtered EBSPs using a digital complementary metal-oxide-semiconductor hybrid pixel detector, Timepix. We show results from a range of samples with different mass and density, namely diamond, silicon, and GaN. Direct electron detection allows the acquisition of EBSPs at lower (≤5 keV) electron beam energies. This results in a reduction in the depth and lateral extension of the volume of the specimen contributing to the pattern and will lead to a significant improvement in lateral and depth resolution. Direct electron detection together with energy filtering (electrons having energy below a specific value are excluded) also leads to an improvement in spatial resolution but in addition provides an unprecedented increase in the detail in the acquired EBSPs. An increase in contrast and higher-order diffraction features are observed. In addition, excess-deficiency effects appear to be suppressed on energy filtering. This allows the fundamental physics of pattern formation to be interrogated and will enable a step change in the use of electron backscatter diffraction (EBSD) for crystal phase identification and the mapping of strain. The enhancement in the contrast in high-pass energy-filtered EBSD patterns is found to be stronger for lighter, less dense materials. The improved contrast for such materials will enable the application of the EBSD
DOE Office of Scientific and Technical Information (OSTI.GOV)
Parkhomchuk, V.
1997-09-01
High energy electron cooling requires a very cold electron beam. The questions of using electron cooling with and without a magnetic field are presented for discussion at this workshop. The electron cooling method was suggested by G. Budker in the middle sixties. The original idea of the electron cooling was published in 1966. The design activities for the NAP-M project was started in November 1971 and the first run using a proton beam occurred in September 1973. The first experiment with both electron and proton beams was started in May 1974. In this experiment good result was achieved very closemore » to theoretical prediction for a usual two component plasma heat exchange.« less
Electronic Power Conditioner for Ku-band Travelling Wave Tube
NASA Astrophysics Data System (ADS)
Kowstubha, Palle; Krishnaveni, K.; Ramesh Reddy, K.
2017-04-01
A highly sophisticated regulated power supply is known as electronic power conditioner (EPC) is required to energise travelling wave tubes (TWTs), which are used as RF signal amplifiers in satellite payloads. The assembly consisting of TWT and EPC together is known as travelling wave tube amplifier (TWTA). EPC is used to provide isolated and conditioned voltage rails with tight regulation to various electrodes of TWT and makes its RF performance independent of solar bus variations which are caused due to varying conditions of eclipse and sunlit. The payload mass and their power consumption is mainly due to the existence of TWTAs that represent about 35 % of total mass and about 70-90 % (based on the type of satellite application) of overall dc power consumption. This situation ensures a continuous improvement in the design of TWTAs and their associated EPCs to realize more efficient and light products. Critical technologies involved in EPCs are design and configuration, closed loop regulation, component and material selection, energy limiting of high voltage (HV) outputs and potting of HV card etc. This work addresses some of these critical technologies evolved in realizing and testing the state of art of EPC and it focuses on the design of HV supply with a HV and high power capability, up to 6 kV and 170 WRF, respectively required for a space TWTA. Finally, an experimental prototype of EPC with a dc power of 320 W provides different voltages required by Ku-band TWT in open loop configuration.
Spectroscopic analysis of electron trapping levels in pentacene field-effect transistors
NASA Astrophysics Data System (ADS)
Park, Chang Bum
2014-08-01
Electron trapping phenomena have been investigated with respect to the energy levels of localized trap states and bias-induced device instability effects in pentacene field-effect transistors. The mechanism of the photoinduced threshold voltage shift (ΔVT) is presented by providing a ΔVT model governed by the electron trapping. The trap-and-release behaviour functionalized by photo-irradiation also shows that the trap state for electrons is associated with the energy levels in different positions in the forbidden gap of pentacene. Spectroscopic analysis identifies two kinds of electron trap states distributed above and below the energy of 2.5 eV in the band gap of the pentacene crystal. The study of photocurrent spectra shows the specific trap levels of electrons in energy space that play a substantial role in causing device instability. The shallow and deep trapping states are distributed at two centroidal energy levels of ˜1.8 and ˜2.67 eV in the pentacene band gap. Moreover, we present a systematic energy profile of electron trap states in the pentacene crystal for the first time.
Band Anticrossing in Highly Mismatched Compound Semiconductor Alloys
NASA Technical Reports Server (NTRS)
Yu, Kin Man; Wu, J.; Walukiewicz, W.; Ager, J. W.; Haller, E. E.; Miotkowski, I.; Ramdas, A.; Su, Ching-Hua; Whitaker, Ann F. (Technical Monitor)
2001-01-01
Compound semiconductor alloys in which metallic anions are partially replaced with more electronegative isoelectronic atoms have recently attracted significant attention. Group IIIN(x)V(1-x), alloys with a small amount of the electronegative N substituting more metallic column V elements has been the most extensively studied class of such Highly Mismatched Alloys (HMAs). We have shown that many of the unusual properties of the IIIN(x),V(1-x) alloys can be well explained by the Band Anticrossing (BAC) model that describes the electronic structure in terms of an interaction between highly localized levels of substitutional N and the extended states of the host semiconductor matrix. Most recently the BAC model has been also used to explain similar modifications of the electronic band structure observed in Te-rich ZnS(x)Te(l-x) and ZnSe(Y)Te(1-y) alloys. To date studies of HMAs have been limited to materials with relatively small concentrations of highly electronegative atoms. Here we report investigations of the electronic structure of ZnSe(y)Te(1-y) alloys in the entire composition range, 0 less than or equal to y less than or equal to 1. The samples used in this study are bulk ZnSe(y)Te(1-y) crystals grown by either a modified Bridgman method or by physical vapor transport. Photomodulated reflection (PR) spectroscopy was used to measure the composition dependence of optical transitions from the valence band edge and from the spin-orbit split off band to the conduction band. The pressure dependence of the band gap was measured using optical absorption in a diamond anvil cell. We find that the energy of the spin-orbit split off valence band edge does not depend on composition and is located at about 3 eV below the conduction band edge of ZnSe. On the Te-rich side the pressure and the composition dependence of the optical transitions are well explained by the BAC model which describes the downward shift of the conduction band edge in terms of the interaction between
Monte Carlo simulation of energy deposition by low-energy electrons in molecular hydrogen
NASA Technical Reports Server (NTRS)
Heaps, M. G.; Furman, D. R.; Green, A. E. S.
1975-01-01
A set of detailed atomic cross sections has been used to obtain the spatial deposition of energy by 1-20-eV electrons in molecular hydrogen by a Monte Carlo simulation of the actual trajectories. The energy deposition curve (energy per distance traversed) is quite peaked in the forward direction about the entry point for electrons with energies above the threshold of the electronic states, but the peak decreases and broadens noticeably as the electron energy decreases below 10 eV (threshold for the lowest excitable electronic state of H2). The curve also assumes a very symmetrical shape for energies below 10 eV, indicating the increasing importance of elastic collisions in determining the shape of the curve, although not the mode of energy deposition.
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.
Avalanche photodiode for measurement of low-energy electrons
NASA Astrophysics Data System (ADS)
Ogasawara, K.; Asamura, K.; Mukai, T.; Saito, Y.
2005-06-01
We report on the performance of an Avalanche Photodiode (APD) produced by Hamamatsu Photonics Co. Ltd. (Type Z7966-20) for measurements of low energy electrons. We have set up an electron gun, which can generate a 1-20 keV electron beam impinging onto the APD in a vacuum chamber. The result shows that the pulse height distribution (PHD) of the APD signal exhibits a significant peak for electrons with energies above 8 keV, and the variation of the PHD peak shows a good linearity with the energy of incident electrons. The energy resolution is quite good, though it slightly depends on the electron energy. In the case of low-energies (lower than 10 keV), the pulse height distribution has a characteristic tail on the low energy side, and the energy resolution becomes a little worse. The position of the peak appears on a slightly lower channel than is expected from data at higher energies (near 20 keV). Qualitatively, the low-energy tail is caused by the dead-layer on the surface of the device. The nonlinearity and the worse resolution of the peaks for higher energy electrons may have resulted from a space-charge effect due to created e-h pairs. For a quantitative understanding, we have made a Monte Carlo particle simulation of charge transport and collection inside the APD.
Observation of an electron band above the Fermi level in FeTe₀.₅₅Se₀.₄₅ from in-situ surface doping
Zhang, P.; Richard, P.; Xu, N.; ...
2014-10-27
We used in-situ potassium (K) evaporation to dope the surface of the iron-based superconductor FeTe₀.₅₅Se₀.₄₅. The systematic study of the bands near the Fermi level confirms that electrons are doped into the system, allowing us to tune the Fermi level of this material and to access otherwise unoccupied electronic states. In particular, we observe an electron band located above the Fermi level before doping that shares similarities with a small three-dimensional pocket observed in the cousin, heavily-electron-doped KFe₂₋ xSe₂ compound.
Band offsets in ITO/Ga2O3 heterostructures
NASA Astrophysics Data System (ADS)
Carey, Patrick H.; Ren, F.; Hays, David C.; Gila, B. P.; Pearton, S. J.; Jang, Soohwan; Kuramata, Akito
2017-11-01
The valence band offsets in rf-sputtered Indium Tin Oxide (ITO)/single crystal β-Ga2O3 (ITO/Ga2O3) heterostructures were measured with X-Ray Photoelectron Spectroscopy using the Kraut method. The bandgaps of the component materials in the heterostructure were determined by Reflection Electron Energy Loss Spectroscopy as 4.6 eV for Ga2O3 and 3.5 eV for ITO. The valence band offset was determined to be -0.78 ± 0.30 eV, while the conduction band offset was determined to be -0.32 ± 0.13 eV. The ITO/Ga2O3 system has a nested gap (type I) alignment. The use of a thin layer of ITO between a metal and the Ga2O3 is an attractive approach for reducing contact resistance on Ga2O3-based power electronic devices and solar-blind photodetectors.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Greene-Diniz, Gabriel; Greer, J. C.; Fischetti, M. V.
2016-02-07
Several theoretical electronic structure methods are applied to study the relative energies of the minima of the X- and L-conduction-band satellite valleys of In{sub x}Ga{sub 1−x}As with x = 0.53. This III-V semiconductor is a contender as a replacement for silicon in high-performance n-type metal-oxide-semiconductor transistors. The energy of the low-lying valleys relative to the conduction-band edge governs the population of channel carriers as the transistor is brought into inversion, hence determining current drive and switching properties at gate voltages above threshold. The calculations indicate that the position of the L- and X-valley minima are ∼1 eV and ∼1.2 eV, respectively, higher in energymore » with respect to the conduction-band minimum at the Γ-point.« less
Quantitative operando visualization of the energy band depth profile in solar cells.
Chen, Qi; Mao, Lin; Li, Yaowen; Kong, Tao; Wu, Na; Ma, Changqi; Bai, Sai; Jin, Yizheng; Wu, Dan; Lu, Wei; Wang, Bing; Chen, Liwei
2015-07-13
The energy band alignment in solar cell devices is critically important because it largely governs elementary photovoltaic processes, such as the generation, separation, transport, recombination and collection of charge carriers. Despite the expenditure of considerable effort, the measurement of energy band depth profiles across multiple layers has been extremely challenging, especially for operando devices. Here we present direct visualization of the surface potential depth profile over the cross-sections of operando organic photovoltaic devices using scanning Kelvin probe microscopy. The convolution effect due to finite tip size and cantilever beam crosstalk has previously prohibited quantitative interpretation of scanning Kelvin probe microscopy-measured surface potential depth profiles. We develop a bias voltage-compensation method to address this critical problem and obtain quantitatively accurate measurements of the open-circuit voltage, built-in potential and electrode potential difference.
Bands dispersion and charge transfer in β-BeH2
NASA Astrophysics Data System (ADS)
Trivedi, D. K.; Galav, K. L.; Joshi, K. B.
2018-04-01
Predictive capabilities of ab-initio method are utilised to explore bands dispersion and charge transfer in β-BeH2. Investigations are carried out using the linear combination of atomic orbitals method at the level of density functional theory. The crystal structure and related parameters are settled by coupling total energy calculations with the Murnaghan equation of state. Electronic bands dispersion from PBE-GGA is reported. The PBE-GGA, and PBE0 hybrid functional, show that β-BeH2 is a direct gap semiconductor with 1.18 and 2.40 eV band gap. The band gap slowly decreases with pressure and beyond l00 GPa overlap of conduction and valence bands at the r point is observed. Charge transfer is studied by means of Mullikan population analysis.
New results on thermalization of electrons in GaAs
NASA Astrophysics Data System (ADS)
Hannak, Reinhard M.; Ruehle, Wolfgang W.
1994-05-01
The transition from a nonthermal into a thermal distribution of electrons at low densities (< 1014 cm-3) is traced on a picosecond time-scale by the time evolution of a band-to-acceptor transition in GaAs:Be. Two narrow, nonthermal electron distributions are detected during the first picoseconds originating from the heavy- and light-hole valence band, respectively. Measurements with circular polarization of excitation and luminescence confirm this assignment. The variation of their energetic peak-positions with excitation energy allows the experimental determination of the valence band dispersions for very small wave vectors near k equals 0, where only parabolic energy terms contribute to the dispersions. The results are consistent with the commonly used effective hole masses.
Femtosecond MeV Electron Energy-Loss Spectroscopy
Li, R. K.; Wang, X. J.
2017-11-09
Pump-probe electron energy-loss spectroscopy (EELS) with femtosecond temporal resolution will be a transformative research tool for studying nonequilibrium chemistry and electronic dynamics of matter. Here in this article, we propose a concept of femtosecond EELS utilizing mega-electron-volt electron beams from a radio-frequency (rf) photocathode source. The high acceleration gradient and high beam energy of the rf gun are critical to the generation of 10-fs electron beams, which enables an improvement of the temporal resolution by more than 1 order of magnitude beyond the state of the art. In our proposal, the “referencebeam technique” relaxes the energy stability requirement of themore » rf power source by roughly 2 orders of magnitude. The requirements for the electron-beam quality, photocathode, spectrometer, and detector are also discussed. Supported by particle-tracking simulations, we demonstrate the feasibility of achieving subelectron- volt energy resolution and approximately 10-fs temporal resolution with existing or near-future hardware performance.« less
Femtosecond MeV Electron Energy-Loss Spectroscopy
DOE Office of Scientific and Technical Information (OSTI.GOV)
Li, R. K.; Wang, X. J.
Pump-probe electron energy-loss spectroscopy (EELS) with femtosecond temporal resolution will be a transformative research tool for studying nonequilibrium chemistry and electronic dynamics of matter. Here in this article, we propose a concept of femtosecond EELS utilizing mega-electron-volt electron beams from a radio-frequency (rf) photocathode source. The high acceleration gradient and high beam energy of the rf gun are critical to the generation of 10-fs electron beams, which enables an improvement of the temporal resolution by more than 1 order of magnitude beyond the state of the art. In our proposal, the “referencebeam technique” relaxes the energy stability requirement of themore » rf power source by roughly 2 orders of magnitude. The requirements for the electron-beam quality, photocathode, spectrometer, and detector are also discussed. Supported by particle-tracking simulations, we demonstrate the feasibility of achieving subelectron- volt energy resolution and approximately 10-fs temporal resolution with existing or near-future hardware performance.« less
Kumari, Sudesh; Roudjane, Mourad; Hewage, Dilrukshi; Liu, Yang; Yang, Dong-Sheng
2013-04-28
Cerium, praseodymium, and neodymium complexes of 1,3,5,7-cyclooctatetraene (COT) complexes were produced in a laser-vaporization metal cluster source and studied by pulsed-field ionization zero electron kinetic energy spectroscopy and quantum chemical calculations. The computations included the second-order Møller-Plesset perturbation theory, the coupled cluster method with single, double, and perturbative triple excitations, and the state-average complete active space self-consistent field method. The spectrum of each complex exhibits multiple band systems and is assigned to ionization of several low-energy electronic states of the neutral complex. This observation is different from previous studies of M(COT) (M = Sc, Y, La, and Gd), for which a single band system was observed. The presence of the multiple low-energy electronic states is caused by the splitting of the partially filled lanthanide 4f orbitals in the ligand field, and the number of the low-energy states increases rapidly with increasing number of the metal 4f electrons. On the other hand, the 4f electrons have a small effect on the geometries and vibrational frequencies of these lanthanide complexes.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Kamimura, Sunao, E-mail: kamimura-sunao@che.kyutech.ac.jp; National Institute of Advanced Industrial Science and Technology; Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Science, Kyushu University, 6-1 Kasuga Kouen, Kasuga, Fukuoka 816-8580 Japan
The electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is evaluated by the scalar-relativistic full potential linearized augmented plane wave (FLAPW+lo) method using the modified Becke–Johnson potential (Tran–Blaha potential) combined with the local density approximation correlation (MBJ–LDA). The fundamental gap between the valence band (VB) and conduction band (CB) is estimated to be 3.96 eV, which is close to the experimental value. Sn 5s states and Sr 4d states are predominant in the lower and upper CB, respectively. On the other hand, the lower VB is mainly composed of Sn 5s, 5p, and O 2p states, while the upper VB mainlymore » consists of O 2p states. These features of the DOS are well reflected by the optical transition between the upper VB and lower CB, as seen in the energy dependence of the dielectric function. Furthermore, the absorption coefficient estimated from the MBJ–LDA is similar to the experimental result. - Graphical abstract: Calculated energy band structure along the symmetry lines of the first BZ of Sr{sub 3}Sn{sub 2}O{sub 7} crystal obtained using the MBJ potential. - Highlights: • Electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is calculated on the basis of MBJ–LDA method for the first time. • Band gap of Sr{sub 3}Sn{sub 2}O{sub 7} is determined accurately on the basis of MBJ–LDA method. • The experimental absorption spectrum of Sr{sub 3}Sn{sub 2}O{sub 7} produced by MBJ–LDA is more accurate than that obtained by GGA method.« less
Convergence of electronic bands for high performance bulk thermoelectrics.
Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron; Wang, Heng; Chen, Lidong; Snyder, G Jeffrey
2011-05-05
Thermoelectric generators, which directly convert heat into electricity, have long been relegated to use in space-based or other niche applications, but are now being actively considered for a variety of practical waste heat recovery systems-such as the conversion of car exhaust heat into electricity. Although these devices can be very reliable and compact, the thermoelectric materials themselves are relatively inefficient: to facilitate widespread application, it will be desirable to identify or develop materials that have an intensive thermoelectric materials figure of merit, zT, above 1.5 (ref. 1). Many different concepts have been used in the search for new materials with high thermoelectric efficiency, such as the use of nanostructuring to reduce phonon thermal conductivity, which has led to the investigation of a variety of complex material systems. In this vein, it is well known that a high valley degeneracy (typically ≤6 for known thermoelectrics) in the electronic bands is conducive to high zT, and this in turn has stimulated attempts to engineer such degeneracy by adopting low-dimensional nanostructures. Here we demonstrate that it is possible to direct the convergence of many valleys in a bulk material by tuning the doping and composition. By this route, we achieve a convergence of at least 12 valleys in doped PbTe(1-x)Se(x) alloys, leading to an extraordinary zT value of 1.8 at about 850 kelvin. Band engineering to converge the valence (or conduction) bands to achieve high valley degeneracy should be a general strategy in the search for and improvement of bulk thermoelectric materials, because it simultaneously leads to a high Seebeck coefficient and high electrical conductivity. ©2011 Macmillan Publishers Limited. All rights reserved
NASA Astrophysics Data System (ADS)
Evans, D. A.; McGlynn, A. G.; Towlson, B. M.; Gunn, M.; Jones, D.; Jenkins, T. E.; Winter, R.; Poolton, N. R. J.
2008-02-01
Using synchrotron-based luminescence excitation spectroscopy in the energy range 4-20 eV at 8 K, the indirect Γ-X optical band-gap transition in cubic boron nitride is determined as 6.36 ± 0.03 eV, and the quasi-direct band-gap energy of hexagonal boron nitride is determined as 5.96 ± 0.04 eV. The composition and structure of the materials are self-consistently established by optically detected x-ray absorption spectroscopy, and both x-ray diffraction and Raman measurements on the same samples give independent confirmation of their chemical and structural purity: together, the results are therefore considered as providing definitive measurements of the optical band-gap energies of the two materials.
Kawasaki, Takayasu; Yaji, Toyonari; Ohta, Toshiaki; Tsukiyama, Koichi
2016-01-01
A mid-infrared free-electron laser (FEL) is a linearly polarized, high-peak powered pulse laser with tunable wavelength within the mid-infrared absorption region. It was recently found that pathogenic amyloid fibrils could be partially dissociated to the monomer form by the irradiation of the FEL targeting the amide I band (C=O stretching vibration), amide II band (N-H bending vibration) and amide III band (C-N stretching vibration). In this study, the irradiation effect of the FEL on keratin aggregate was tested as another model to demonstrate an applicability of the FEL for dissociation of protein aggregates. Synchrotron radiation infrared microscopy analysis showed that the α-helix content in the aggregate structure decreased to almost the same level as that in the monomer state after FEL irradiation tuned to 6.06 µm (amide I band). Both irradiations at 6.51 µm (amide II band) and 8.06 µm (amide III band) also decreased the content of the aggregate but to a lesser extent than for the irradiation at the amide I band. On the contrary, the irradiation tuned to 5.6 µm (non-absorbance region) changed little the secondary structure of the aggregate. Scanning-electron microscopy observation at the submicrometer order showed that the angular solid of the aggregate was converted to non-ordered fragments by the irradiation at each amide band, while the aggregate was hardly deformed by the irradiation at 5.6 µm. These results demonstrate that the amide-specific irradiation by the FEL was effective for dissociation of the protein aggregate to the monomer form.
Ferromagnetism and the electronic band structure in (Ga,Mn)(Bi,As) epitaxial layers
NASA Astrophysics Data System (ADS)
Yastrubchak, O.; Sadowski, J.; Gluba, L.; Domagala, J. Z.; Rawski, M.; Żuk, J.; Kulik, M.; Andrearczyk, T.; Wosinski, T.
2014-08-01
Impact of Bi incorporation into (Ga,Mn)As layers on their electronic- and band-structures as well as their magnetic and structural properties has been studied. Homogenous (Ga,Mn)(Bi,As) layers of high structural perfection have been grown by the low-temperature molecular-beam epitaxy technique. Post-growth annealing treatment of the layers results in an improvement of their structural and magnetic properties and an increase in the hole concentration in the layers. The modulation photoreflectance spectroscopy results are consistent with the valence-band model of hole-mediated ferromagnetism in the layers. This material combines the properties of (Ga,Mn)As and Ga(Bi,As) ternary compounds and offers the possibility of tuning its electrical and magnetic properties by controlling the alloy composition.
Electronic Structure and Band Alignment at the NiO and SrTiO3 p-n Heterojunctions.
Zhang, Kelvin H L; Wu, Rui; Tang, Fengzai; Li, Weiwei; Oropeza, Freddy E; Qiao, Liang; Lazarov, Vlado K; Du, Yingge; Payne, David J; MacManus-Driscoll, Judith L; Blamire, Mark G
2017-08-09
Understanding the energetics at the interface, including the alignment of valence and conduction bands, built-in potentials, and ionic and electronic reconstructions, is an important challenge in designing oxide interfaces that have controllable multifunctionalities for novel (opto-)electronic devices. In this work, we report detailed investigations on the heterointerface of wide-band-gap p-type NiO and n-type SrTiO 3 (STO). We show that despite a large lattice mismatch (∼7%) and dissimilar crystal structure, high-quality NiO and Li-doped NiO (LNO) thin films can be epitaxially grown on STO(001) substrates through a domain-matching epitaxy mechanism. X-ray photoelectron spectroscopy studies indicate that NiO/STO heterojunctions form a type II "staggered" band alignment. In addition, a large built-in potential of up to 0.97 eV was observed at the interface of LNO and Nb-doped STO (NbSTO). The LNO/NbSTO p-n heterojunctions exhibit not only a large rectification ratio of 2 × 10 3 but also a large ideality factor of 4.3. The NiO/STO p-n heterojunctions have important implications for applications in photocatalysis and photodetectors as the interface provides favorable energetics for facile separation and transport of photogenerated electrons and holes.
Simple vertex correction improves G W band energies of bulk and two-dimensional crystals
NASA Astrophysics Data System (ADS)
Schmidt, Per S.; Patrick, Christopher E.; Thygesen, Kristian S.
2017-11-01
The G W self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections and the use of a density-functional theory starting point lack rigorous justification. In this work we remedy this situation by including a simple vertex correction that is consistent with a local-density approximation starting point. We analyze the effect of the self-energy by splitting it into short-range and long-range terms which are shown to govern, respectively, the center and size of the band gap. The vertex mainly improves the short-range correlations and therefore has a small effect on the band gap, while it shifts the band gap center up in energy by around 0.5 eV, in good agreement with experiments. Our analysis also explains how the relative importance of short- and long-range interactions in structures of different dimensionality is reflected in their QP energies. Inclusion of the vertex comes at practically no extra computational cost and even improves the basis set convergence compared to G W . Taken together, the method provides an efficient and rigorous improvement over the G W approximation.
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.
NASA Astrophysics Data System (ADS)
Poklonski, N. A.; Vyrko, S. A.; Poklonskaya, O. N.; Zabrodskii, A. G.
2011-12-01
For nondegenerate bulk semiconductors, we have used the virial theorem to derive an expression for the temperature Tj of the transition from the regime of "free" motion of electrons in the c-band (or holes in the υ-band) to their hopping motion between donors (or acceptors). Distribution of impurities over the crystal was assumed to be of the Poisson type, while distribution of their energy levels was assumed to be of the Gaussian type. Our conception of the virial theorem implementation is that the transition from the band-like conduction to hopping conduction occurs when the average kinetic energy of an electron in the c-band (hole in the υ-band) is equal to the half of the absolute value of the average energy of the Coulomb interaction of an electron (hole) with the nearest neighbor ionized donor (acceptor). Calculations of Tj according to our model agree with experimental data for crystals of Ge, Si, diamond, etc. up to the concentrations of a hydrogen-like impurity, at which the phase insulator-metal transition (Mott transition) occurs. Under the temperature Th ≈ Tj /3, when the nearest neighbor hopping conduction via impurity atoms dominates, we obtained expressions for the electrostatic field screening length Λh in the Debye-Hückel approximation, taking into account a nonzero width of the impurity energy band. It is shown that the measurements of quasistatic capacitance of the semiconductor in a metal-insulator-semiconductor structure in the regime of the flat bands at the temperature Th allow to determine the concentration of doping impurity or its compensation ratio by knowing Λh.
Electron energy distributions measured during electron beam/plasma interactions. [in E region
NASA Technical Reports Server (NTRS)
Jost, R. J.; Anderson, H. R.; Mcgarity, J. O.
1980-01-01
In the large vacuum facility at the NASA-Johnson Space Center an electron beam was projected 20 m parallel to B from a gun with variable accelerating potential (1.0 to 2.5 kV) to an aluminum target. The ionospheric neutral pressure and field were approximated. Beam electron energy distributions were measured directly using an electrostatic deflection analyzer and indirectly with a detector that responded to the X-rays produced by electron impact on the target. At low currents the distribution is sharply peaked at the acceleration potential. At high currents a beam plasma discharge occurs and electrons are redistributed in energy so that the former energy peak broadens to 10-15 percent FWHM with a strongly enhanced low energy tail. At the 10% of maximum point the energy spectrum ranges from less than 1/2 to 1.2 times the gun energy. The effect is qualitatively the same at all pitch angles and locations sampled.
Jang, Seung Woo; Kotani, Takao; Kino, Hiori; Kuroki, Kazuhiko; Han, Myung Joon
2015-01-01
Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent GW method, we re-examine the electronic structure of copper oxide high-Tc materials. We show that QSGW captures several important features, distinctive from the conventional LDA results. The energy level splitting between and is significantly enlarged and the van Hove singularity point is lowered. The calculated results compare better than LDA with recent experimental results from resonant inelastic xray scattering and angle resolved photoemission experiments. This agreement with the experiments supports the previously suggested two-band theory for the material dependence of the superconducting transition temperature, Tc. PMID:26206417
NASA Astrophysics Data System (ADS)
Despoja, Vito; Djordjević, Tijana; Karbunar, Lazar; Radović, Ivan; Mišković, Zoran L.
2017-08-01
The propagator of a dynamically screened Coulomb interaction W in a sandwichlike structure consisting of two graphene layers separated by a slab of Al2O3 (or vacuum) is derived from single-layer graphene response functions and by using a local dielectric function for the bulk Al2O3 . The response function of graphene is obtained using two approaches within the random phase approximation (RPA): an ab initio method that includes all electronic bands in graphene and a computationally less demanding method based on the massless Dirac fermion (MDF) approximation for the low-energy excitations of electrons in the π bands. The propagator W is used to derive an expression for the effective dielectric function of our sandwich structure, which is relevant for the reflection electron energy loss spectroscopy of its surface. Focusing on the range of frequencies from THz to mid-infrared, special attention is paid to finding an accurate optical limit in the ab initio method, where the response function is expressed in terms of a frequency-dependent conductivity of graphene. It was shown that the optical limit suffices for describing hybridization between the Dirac plasmons in graphene layers and the Fuchs-Kliewer phonons in both surfaces of the Al2O3 slab, and that the spectra obtained from both the ab initio method and the MDF approximation in the optical limit agree perfectly well for wave numbers up to about 0.1 nm-1. Going beyond the optical limit, the agreement between the full ab initio method and the MDF approximation was found to extend to wave numbers up to about 0.3 nm-1 for doped graphene layers with the Fermi energy of 0.2 eV.
Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene
Cai, Yongqing; Zhang, Gang; Zhang, Yong-Wei
2014-01-01
Using first-principles calculations, we study the electronic properties of few-layer phosphorene focusing on layer-dependent behavior of band gap, work function band alignment and carrier effective mass. It is found that few-layer phosphorene shows a robust direct band gap character, and its band gap decreases with the number of layers following a power law. The work function decreases rapidly from monolayer (5.16 eV) to trilayer (4.56 eV), and then slowly upon further increasing the layer number. Compared to monolayer phosphorene, there is a drastic decrease of hole effective mass along the ridge (zigzag) direction for bilayer phosphorene, indicating a strong interlayer coupling and screening effect. Our study suggests that 1). Few-layer phosphorene with a layer-dependent band gap and a robust direct band gap character is promising for efficient solar energy harvest. 2). Few-layer phosphorene outperforms monolayer counterpart in terms of a lighter carrier effective mass, a higher carrier density and a weaker scattering due to enhanced screening. 3). The layer-dependent band edges and work functions of few-layer phosphorene allow for modification of Schottky barrier with enhanced carrier injection efficiency. It is expected that few-layer phosphorene will present abundant opportunities for a plethora of new electronic applications. PMID:25327586
NASA Astrophysics Data System (ADS)
Mandal, Ipsita; Nandkishore, Rahul M.
2018-03-01
Coulomb interactions famously drive three-dimensional quadratic band crossing semimetals into a non-Fermi liquid phase of matter. In a previous work [Nandkishore and Parameswaran, Phys. Rev. B 95, 205106 (2017), 10.1103/PhysRevB.95.205106], the effect of disorder on this non-Fermi liquid phase was investigated, assuming that the band structure was isotropic, assuming that the conduction and valence bands had the same band mass, and assuming that the disorder preserved exact time-reversal symmetry and statistical isotropy. It was shown that the non-Fermi liquid fixed point is unstable to disorder and that a runaway flow to strong disorder occurs. In this paper, we extend that analysis by relaxing the assumption of time-reversal symmetry and allowing the electron and hole masses to differ (but continuing to assume isotropy of the low energy band structure). We first incorporate time-reversal symmetry breaking disorder and demonstrate that there do not appear any new fixed points. Moreover, while the system continues to flow to strong disorder, time-reversal-symmetry-breaking disorder grows asymptotically more slowly than time-reversal-symmetry-preserving disorder, which we therefore expect should dominate the strong-coupling phase. We then allow for unequal electron and hole masses. We show that whereas asymmetry in the two masses is irrelevant in the clean system, it is relevant in the presence of disorder, such that the `effective masses' of the conduction and valence bands should become sharply distinct in the low-energy limit. We calculate the RG flow equations for the disordered interacting system with unequal band masses and demonstrate that the problem exhibits a runaway flow to strong disorder. Along the runaway flow, time-reversal-symmetry-preserving disorder grows asymptotically more rapidly than both time-reversal-symmetry-breaking disorder and the Coulomb interaction.
Goldberg, David A.; Flood, William S.; Arthur, Allan A.; Voelker, Ferdinand
1986-01-01
A broad-band beam buncher is disclosed, comprising an evacuated housing, an electron gun therein for producing an electron beam, a buncher cavity having entrance and exit openings through which the beam is directed, grids across such openings, a source providing a positive DC voltage between the cavity and the electron gun, a drift tube through which the electron beam travels in passing through such cavity, grids across the ends of such drift tube, gaps being provided between the drift tube grids and the entrance and exit grids, a modulator for supplying an ultrahigh frequency modulating signal to the drift tube for producing velocity modulation of the electrons in the beam, a drift space in the housing through which the velocity modulated electron beam travels and in which the beam is bunched, and a discharge opening from such drift tube and having a grid across such opening through which the bunched electron beam is discharged into an accelerator or the like. The buncher cavity and the drift tube may be arranged to constitute an extension of a coaxial transmission line which is employed to deliver the modulating signal from a signal source. The extended transmission line may be terminated in its characteristic impedance to afford a broad-band response and the device as a whole designed to effect broad-band beam coupling, so as to minimize variations of the output across the response band.
Electronic Structure and Thermoelectric Properties of Transition Metal Monosilicides
NASA Astrophysics Data System (ADS)
Pshenay-Severin, D. A.; Ivanov, Yu. V.; Burkov, A. T.; Novikov, S. V.; Zaitsev, V. K.; Reith, H.
2018-06-01
We present theoretical and experimental results on electronic structure and thermoelectric properties of cobalt monosilicide (CoSi) and of Co1- x M x Si diluted alloys (M = Fe and Ni) at temperatures from 2 K to 800 K. CoSi crystallizes into a non-centrosymmetric cubic B20 structure, which suggests the possibility of a topologically non-trivial electronic structure. We show that the electronic structure of CoSi exhibits linear band crossings in close vicinity to Fermi energy, confirming the possibility of non-trivial topology. The proximity of the linear-dispersion bands to Fermi energy implies their important contribution to the electronic transport. Calculation of thermopower of CoSi, using ab initio band structure and the constant relaxation time approximation, is carried out. It reveals that many body corrections to the electronic spectrum are important in order to obtain qualitative agreement of theoretical and experimental temperature dependences of thermopower. Phonon dispersion and lattice thermal conductivity are calculated. The phonons give a major contribution to the thermal conductivity of the compound below room temperature.
Spectromicroscopy measurements of surface morphology and band structure of exfoliated graphene
NASA Astrophysics Data System (ADS)
Knox, Kevin; Locatelli, Andrea; Cvetko, Dean; Mentes, Tevfik; Nino, Miguel; Wang, Shancai; Yilmaz, Mehmet; Kim, Philip; Osgood, Richard; Morgante, Alberto
2011-03-01
Monolayer-thick crystals, such as graphene, are an area of intense interest in condensed matter research. ~However, crystal deformations in these 2D systems are known to adversely affect conductivity and increase local chemical reactivity. Additionally, surface roughness in graphene complicates band-mapping and limits resolution in techniques such as angle resolved photoemission spectroscopy (ARPES), the theory of which was developed for atomically flat surfaces. Thus, an understanding of the surface morphology of graphene is essential to making high quality devices and important for interpreting ARPES results. In this talk, we will describe a non-invasive approach to examining the corrugation in exfoliated graphene using a combination of low energy electron microscopy (LEEM) and micro-spot low energy electron diffraction (LEED). We will also describe how such knowledge of surface roughness can be used in the analysis of ARPES data to improve resolution and extract useful information about the band-structure.
NASA Astrophysics Data System (ADS)
Zhao, Xiaoyun; Tuo, Xianguo; Ge, Qing; Peng, Ying
2017-12-01
We employ a high-quality linear axis-encircling electron beam generated by a Cuccia coupler to drive a Ka-band third-harmonic peniotron and develop a self-consistent nonlinear calculation code to numerically analyze the characteristics of the designed peniotron. It is demonstrated that through a Cuccia coupler, a 6 kV, 0.5 A pencil beam and an input microwave power of 16 kW at 10 GHz can generate a 37 kV, 0.5 A linear axis-encircling beam, and it is characterized by a very low velocity spread. Moreover, the electron beam guiding center deviation can be adjusted easily. Driven by such a beam, a 30 GHz, Ka-band third-harmonic peniotron is predicted to achieve a conversion efficiency of 51.0% and a microwave output power of 9.44 kW; the results are in good agreement with the Magic3D simulation. Using this code, we studied the factors influencing the peniotron performance, and it can provide some guidelines for the design of a Ka-band third-harmonic peniotron driven by a linear electron beam and can promote the application of high-harmonic peniotrons in practice.
Excitation of lowest electronic states of the uracil molecule by slow electrons
NASA Astrophysics Data System (ADS)
Chernyshova, I. V.; Kontros, J. E.; Markush, P. P.; Shpenik, O. B.
2012-07-01
The excitation of lowest electronic states of the uracil molecule in the gas phase has been studied by electron energy loss spectroscopy. Along with excitation of lowest singlet states, excitation of two lowest triplet states at 3.75 and 4.76 eV (±0.05 eV) and vibrational excitation of the molecule in two resonant ranges (1-2 and 3-4 eV) have been observed for the first time. The peak of the excitation band related to the lowest singlet state (5.50 eV) is found to be blueshifted by 0.4 eV in comparison with the optical absorption spectroscopy data. The threshold excitation spectra have been measured for the first time, with detection of electrons inelastically scattered by an angle of 180°. These spectra exhibit clear separation of the 5.50-eV-wide band into two bands, which are due to the excitation of the triplet 13 A″ and singlet 11 A' states.
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.
Spectroscopic investigation of the electronic structure of yttria-stabilized zirconia
NASA Astrophysics Data System (ADS)
Götsch, Thomas; Bertel, Erminald; Menzel, Alexander; Stöger-Pollach, Michael; Penner, Simon
2018-03-01
The electronic structure and optical properties of yttria-stabilized zirconia are investigated as a function of the yttria content using multiple experimental and theoretical methods, including electron energy-loss spectroscopy, Kramers-Kronig analysis to obtain the optical parameters, photoelectron spectroscopy, and density functional theory. It is shown that many properties, including the band gaps, the crystal field splitting, the so-called defect gap between acceptor (YZr') and donor (VO••) states, as well as the index of refraction in the visible range exhibit the same "zig-zag-like" trend as the unit cell height does, showing the influence of an increased yttria content as well as of the tetragonal-cubic phase transition between 8 mol % and 20 mol %Y2O3 . Also, with Čerenkov spectroscopy (CS), a new technique is presented, providing information complementary to electron energy-loss spectroscopy. In CS, the Čerenkov radiation emitted inside the TEM is used to measure the onset of optical absorption. The apparent absorption edges in the Čerenkov spectra correspond to the energetic difference between the disorder states close to the valence band and the oxygen-vacancy-related electronic states within the band gap. Theoretical computations corroborate this assignment: they find both, the acceptor states and the donor states, at the expected energies in the band structures for diverse yttria concentrations. In the end, a schematic electronic structure diagram of the area around the band gap is constructed, including the chemical potential of the electrons obtained from photoelectron spectroscopy. The latter reveal that tetragonal YSZ corresponds to a p -type semiconductor, whereas the cubic samples exhibit n -type semiconductor properties.
Bulk and surface electronic structures of MgO
NASA Astrophysics Data System (ADS)
Schönberger, U.; Aryasetiawan, F.
1995-09-01
The bulk electronic structure of MgO is calculated from first principles including correlation effects within the GW approximation. The band gap, the position of the 2s O band, and the valence band width are in good agreement with experiment. From the quasiparticle band structure, optical transitions corresponding to the main optical absorption peaks are identified. The energy-loss spectrum is also calculated and compared with experiment. The surface electronic structure of MgO(100) is calculated self-consistently within the local-density approximation. It is found that states observed in a recent photoemission experiment outside the bulk allowed states are close to surface states.
Electronic structures of Plutonium compounds with the NaCl-type monochalcogenides structure
NASA Astrophysics Data System (ADS)
Maehira, Takahiro; Tatetsu, Yasutomi
2012-12-01
We calculate the energy band structure and the Fermi surface of PuS, PuSe and PuTe by using a self-consistent relativistic linear augmented-plane-wave method with the exchange and correlation potential in a local density approximation. It is found in common that the energy bands in the vicinity of the Fermi level are mainly due to the hybridization between Pu 5/ and monochalcogenide p electrons. The obtained main Fermi surfaces are composed of two hole sheets and one electron sheet, all of which are constructed from the band having the Pu 5/ state and the monochalcogenide p state.
Quantitative operando visualization of the energy band depth profile in solar cells
Chen, Qi; Mao, Lin; Li, Yaowen; Kong, Tao; Wu, Na; Ma, Changqi; Bai, Sai; Jin, Yizheng; Wu, Dan; Lu, Wei; Wang, Bing; Chen, Liwei
2015-01-01
The energy band alignment in solar cell devices is critically important because it largely governs elementary photovoltaic processes, such as the generation, separation, transport, recombination and collection of charge carriers. Despite the expenditure of considerable effort, the measurement of energy band depth profiles across multiple layers has been extremely challenging, especially for operando devices. Here we present direct visualization of the surface potential depth profile over the cross-sections of operando organic photovoltaic devices using scanning Kelvin probe microscopy. The convolution effect due to finite tip size and cantilever beam crosstalk has previously prohibited quantitative interpretation of scanning Kelvin probe microscopy-measured surface potential depth profiles. We develop a bias voltage-compensation method to address this critical problem and obtain quantitatively accurate measurements of the open-circuit voltage, built-in potential and electrode potential difference. PMID:26166580
NASA Astrophysics Data System (ADS)
Hung, L.; Guedj, C.; Bernier, N.; Blaise, P.; Olevano, V.; Sottile, F.
2016-04-01
We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m -HfO2) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic imaging measurements in a high-resolution transmission-electron microscope. Fermi's golden rule density-functional theory (DFT) calculations can capture the qualitative features of the energy-loss spectrum, but we find that TDDFT, which accounts for local-field effects, provides nearly quantitative agreement with experiment. Using the DFT density of states and TDDFT dielectric functions, we characterize the excitations that result in the m -HfO2 energy-loss spectrum. The sole plasmon occurs between 13 and 16 eV, although the peaks ˜28 and above 40 eV are also due to collective excitations. We furthermore elaborate on the first-principles techniques used, their accuracy, and remaining discrepancies among spectra. More specifically, we assess the influence of Hf semicore electrons (5 p and 4 f ) on the energy-loss spectrum, and find that the inclusion of transitions from the 4 f band damps the energy-loss intensity in the region above 13 eV. We study the impact of many-body effects in a DFT framework using the adiabatic local-density approximation (ALDA) exchange-correlation kernel, as well as from a many-body perspective using "scissors operators" matched to an ab initio G W calculation to account for self-energy corrections. These results demonstrate some cancellation of errors between self-energy and excitonic effects, even for excitations from the Hf 4 f shell. We also simulate the dispersion with increasing momentum transfer for plasmon and collective excitation peaks.
NASA Astrophysics Data System (ADS)
Cho, Gookbin; Kim, Jungho
2017-09-01
We theoretically investigate the effect of conduction band non-parabolicity (NPB) on the optical gain spectrum of quantum cascade lasers (QCLs) using the effective two-band finite difference method. Based on the effective two-band model to consider the NPB effect in the multiple quantum wells (QWs), the wave functions and confined energies of electron states are calculated in two different active-region structures, which correspond to three-QW single-phonon and four-QW double-phonon resonance designs. In addition, intersubband optical dipole moments and polar-optical-phonon scattering times are calculated and compared without and with the conduction band NPB effect. Finally, the calculation results of optical gain spectra are compared in the two QCL structures having the same peak gain wavelength of 8.55 μm. The gain peaks are greatly shifted to longer wavelengths and the overall gain magnitudes are slightly reduced when the NPB effect is considered. Compared with the three-QW active-region design, the redshift of the peak gain is more prominent in the four-QW active-region design, which makes use of higher electronic states for the lasing transition.
Band Anticrossing in Highly Mismatched Compound Semiconductor Alloys
NASA Technical Reports Server (NTRS)
Yu, Kin Man; Wu, J.; Walukiewicz, W.; Ager, J. W.; Haller, E. E.; Miotkowski, I.; Su, Ching-Hua; Curreri, Peter A. (Technical Monitor)
2001-01-01
Compound semiconductor alloys in which metallic anions are partially replaced with more electronegative isoelectronic atoms have recently attracted significant attention. Group IIIN(sub x)V(sub 1-x) alloys with a small amount of the electronegative N substituting more metallic column V elements has been the most extensively studied class of such Highly Mismatched Alloys (HMAs). We have shown that many of the unusual properties of the IIIN(sub x)V(sub 1-x) alloys can be well explained by the Band Anticrossing (BAC) model that describes the electronic structure in terms of an interaction between highly localized levels of substitutional N and the extended states of the host semiconductor matrix. Most recently the BAC model has been also used to explain similar modifications of the electronic band structure observed in Te-rich ZnS(sub x)Te(sub 1-x) and ZnSe(sub y)Te(sub 1-y) alloys. To date studies of HMAs have been limited to materials with relatively small concentrations of highly electronegative atoms. Here we report investigations of the electronic structure of ZnSe(sub y)Te(sub 1-y) alloys in the entire composition range, y between 0 and 1. The samples used in this study are bulk ZnSe(sub y)Te(sub 1-y) crystals grown by either a modified Bridgman method or by physical vapor transport. Photomodulated reflection (PR) spectroscopy was used to measure the composition dependence of optical transitions from the valence band edge and from the spin-orbit split off band to the conduction band. The pressure dependence of the band gap was measured using optical absorption in a diamond anvil cell. We find that the energy of the spin-orbit split off valence band edge does not depend on composition and is located at about 3 eV below the conduction band edge of ZnSe. On the Te-rich side the pressure and the composition dependence of the optical transitions are well explained by the BAC model which describes the downward shift of the conduction band edge in terms of the
Photoemission of Energetic Hot Electrons Produced via Up-Conversion in Doped Quantum Dots.
Dong, Yitong; Parobek, David; Rossi, Daniel; Son, Dong Hee
2016-11-09
The benefits of the hot electrons from semiconductor nanostructures in photocatalysis or photovoltaics result from their higher energy compared to that of the band-edge electrons facilitating the electron-transfer process. The production of high-energy hot electrons usually requires short-wavelength UV or intense multiphoton visible excitation. Here, we show that highly energetic hot electrons capable of above-threshold ionization are produced via exciton-to-hot-carrier up-conversion in Mn-doped quantum dots under weak band gap excitation (∼10 W/cm 2 ) achievable with the concentrated solar radiation. The energy of hot electrons is as high as ∼0.4 eV above the vacuum level, much greater than those observed in other semiconductor or plasmonic metal nanostructures, which are capable of performing energetically and kinetically more-challenging electron transfer. Furthermore, the prospect of generating solvated electron is unique for the energetic hot electrons from up-conversion, which can open a new door for long-range electron transfer beyond short-range interfacial electron transfer.
A note on anomalous band-gap variations in semiconductors with temperature
NASA Astrophysics Data System (ADS)
Chakraborty, P. K.; Mondal, B. N.
2018-03-01
An attempt is made to theoretically study the band-gap variations (ΔEg) in semiconductors with temperature following the works, did by Fan and O'Donnell et al. based on thermodynamic functions. The semiconductor band-gap reflects the bonding energy. An increase in temperature changes the chemical bondings, and electrons are promoted from valence band to conduction band. In their analyses, they made several approximations with respect to temperature and other fitting parameters leading to real values of band-gap variations with linear temperature dependences. In the present communication, we have tried to re-analyse the works, specially did by Fan, and derived an analytical model for ΔEg(T). Because, it was based on the second-order perturbation technique of thermodynamic functions. Our analyses are made without any approximations with respect to temperatures and other fitting parameters mentioned in the text, leading to a complex functions followed by an oscillating nature of the variations of ΔEg. In support of the existence of the oscillating energy band-gap variations with temperature in a semiconductor, possible physical explanations are provided to justify the experimental observation for various materials.
Low-energy electron-induced reactions in condensed matter
NASA Astrophysics Data System (ADS)
Arumainayagam, Christopher R.; Lee, Hsiao-Lu; Nelson, Rachel B.; Haines, David R.; Gunawardane, Richard P.
2010-01-01
The goal of this review is to discuss post-irradiation analysis of low-energy (≤50 eV) electron-induced processes in nanoscale thin films. Because electron-induced surface reactions in monolayer adsorbates have been extensively reviewed, we will instead focus on low-energy electron-induced reactions in multilayer adsorbates. The latter studies, involving nanoscale thin films, serve to elucidate the pivotal role that the low-energy electron-induced reactions play in high-energy radiation-induced chemical reactions in condensed matter. Although electron-stimulated desorption (ESD) experiments conducted during irradiation have yielded vital information relevant to primary or initial electron-induced processes, we wish to demonstrate in this review that analyzing the products following low-energy electron irradiation can provide new insights into radiation chemistry. This review presents studies of electron-induced reactions in nanoscale films of molecular species such as oxygen, nitrogen trifluoride, water, alkanes, alcohols, aldehydes, ketones, carboxylic acids, nitriles, halocarbons, alkane and phenyl thiols, thiophenes, ferrocene, amino acids, nucleotides, and DNA using post-irradiation techniques such as temperature-programmed desorption (TPD), reflection-absorption infrared spectroscopy (RAIRS), X-ray photoelectron spectroscopy (XPS), high-resolution electron energy loss spectroscopy (HREELS), gel electrophoresis, and microarray fluorescence. Post-irradiation temperature-programmed desorption, in particular, has been shown to be useful in identifying labile radiolysis products as demonstrated by the first identification of methoxymethanol as a reaction product of methanol radiolysis. Results of post-irradiation studies have been used not only to identify radiolysis products, but also to determine the dynamics of electron-induced reactions. For example, studies of the radiolysis yield as a function of incident electron energy have shown that dissociative
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.
High Energy Electron Detection with ATIC
NASA Technical Reports Server (NTRS)
Chang, J.; Schmidt, W. K. H.; Adams, James H., Jr.; Ahn, H.; Ampe, J.; Whitaker, Ann F. (Technical Monitor)
2001-01-01
The ATIC (Advanced Thin Ionization Calorimeter) balloon-borne ionization calorimeter is well suited to record and identify high energy cosmic ray electrons. The instrument was exposed to high-energy beams at CERN H2 bean-dine in September of 1999. We have simulated the performance of the instrument, and compare the simulations with actual high energy electron exposures at the CERN accelerator. Simulations and measurements do not compare exactly, in detail, but overall the simulations have predicted actual measured behavior quite well.
NASA Astrophysics Data System (ADS)
Aghdassi, Nabi; Wang, Qi; Ji, Ru-Ru; Wang, Bin; Fan, Jian; Duhm, Steffen
2018-05-01
7,8,15,16-tetraazaterrylene (TAT) thin films grown on highly oriented pyrolytic graphite (HOPG) substrates were studied extensively with regard to their intrinsic and interfacial electronic properties by means of ultraviolet photoelectron spectroscopy (UPS). Merely weak substrate–adsorbate interaction occurs at the TAT/HOPG interface, with interface energetics being only little affected by the nominal film thickness. Photon energy-dependent UPS performed perpendicular to the molecular planes of TAT multilayer films at room temperature clearly reveals band-like intermolecular dispersion of the TAT highest occupied molecular orbital (HOMO) energy. Based on a comparison with a tight-binding model, a relatively narrow bandwidth of 54 meV is derived, which points to the presence of an intermediate regime between hopping and band-like hole transport. Upon additional deposition of 2,2‧:5‧,2″:5″,2″‧-quaterthiophene (4T), a 4T:TAT donor–acceptor bulk heterojunction with a considerable HOMO-level offset at the donor–acceptor interface is formed. The 4T:TAT bulk heterojunction likewise exhibits intermolecular dispersion of the TAT HOMO energy, yet with a significant decreased bandwidth.
Electron energy recovery system for negative ion sources
Dagenhart, W.K.; Stirling, W.L.
1979-10-25
An electron energy recovery system for negative ion sources is provided. The system, employing crossed electric and magnetic fields, separates the electrons from the ions as they are extracted from the ion source plasma generator and before the ions are accelerated to their full energy. With the electric and magnetic fields oriented 90/sup 0/ to each other, the electrons remain at approximately the electrical potential at which they were generated. The electromagnetic forces cause the ions to be accelerated to the full accelerating supply voltage energy while being deflected through an angle of less than 90/sup 0/. The electrons precess out of the accelerating field region into an electron recovery region where they are collected at a small fraction of the full accelerating supply energy. It is possible, by this method, to collect > 90% of the electrons extracted along with the negative ions from a negative ion source beam at < 4% of full energy.
Controlling band alignments by artificial interface dipoles at perovskite heterointerfaces
Yajima, Takeaki; Hikita, Yasuyuki; Minohara, Makoto; ...
2015-04-07
The concept ‘the interface is the device' is embodied in a wide variety of interfacial electronic phenomena and associated applications in oxide materials, ranging from catalysts and clean energy systems to emerging multifunctional devices. Many device properties are defined by the band alignment, which is often influenced by interface dipoles. On the other hand, the ability to purposefully create and control interface dipoles is a relatively unexplored degree of freedom for perovskite oxides, which should be particularly effective for such ionic materials. Here we demonstrate tuning the band alignment in perovskite metal-semiconductor heterojunctions over a broad range of 1.7 eV.more » This is achieved by the insertion of positive or negative charges at the interface, and the resultant dipole formed by the induced screening charge. This approach can be broadly used in applications where decoupling the band alignment from the constituent work functions and electron affinities can enhance device functionality.« less
Origin of multiple band gap values in single width nanoribbons
Goyal, Deepika; Kumar, Shailesh; Shukla, Alok; Kumar, Rakesh
2016-01-01
Deterministic band gap in quasi-one-dimensional nanoribbons is prerequisite for their integrated functionalities in high performance molecular-electronics based devices. However, multiple band gaps commonly observed in graphene nanoribbons of the same width, fabricated in same slot of experiments, remain unresolved, and raise a critical concern over scalable production of pristine and/or hetero-structure nanoribbons with deterministic properties and functionalities for plethora of applications. Here, we show that a modification in the depth of potential wells in the periodic direction of a supercell on relative shifting of passivating atoms at the edges is the origin of multiple band gap values in nanoribbons of the same width in a crystallographic orientation, although they carry practically the same ground state energy. The results are similar when calculations are extended from planar graphene to buckled silicene nanoribbons. Thus, the findings facilitate tuning of the electronic properties of quasi-one-dimensional materials such as bio-molecular chains, organic and inorganic nanoribbons by performing edge engineering. PMID:27808172
NASA Astrophysics Data System (ADS)
Teodorescu, Cristian M.; Pintilie, Lucian; Apostol, Nicoleta G.; Costescu, Ruxandra M.; Lungu, George A.; Hrib, LuminiÅ£a.; Trupinǎ, Lucian; Tǎnase, Liviu C.; Bucur, Ioana C.; Bocîrnea, Amelia E.
2017-09-01
The positions of the low energy electron diffraction (LEED) spots from ferroelectric single crystal films depend on its polarization state, due to electric fields generated outside of the sample. One may derive the surface potential energy, yielding the depth where the mobile charge carriers compensating the depolarization field are located (δ ). On ferroelectric Pb (Zr ,Ti ) O3 (001) samples, surface potential energies are between 6.7 and 10.6 eV, and δ values are unusually low, in the range of 1.8 ±0.4 Å . When δ is introduced in the values of the band bending inside the ferroelectric, a considerably lower value of the dielectric constant and/or of the polarization near the surface than their bulk values is obtained, evidencing either that the intrinsic `dielectric constant' of the material has this lower value or the existence of a `dead layer' at the free surface of clean ferroelectric films. The inwards polarization of these films is explained in the framework of the present considerations by the formation of an electron sheet on the surface. Possible explanations are suggested for discrepancies between the values found for surface potential energies from LEED experiments and those derived from the transition between mirror electron microscopy and low energy electron microscopy.
Electron energy-loss spectra in molecular fluorine
NASA Technical Reports Server (NTRS)
Nishimura, H.; Cartwright, D. C.; Trajmar, S.
1979-01-01
Electron energy-loss spectra in molecular fluorine, for energy losses from 0 to 17.0 eV, have been taken at incident electron energies of 30, 50, and 90 eV and scattering angles from 5 to 140 deg. Features in the spectra above 11.5 eV energy loss agree well with the assignments recently made from optical spectroscopy. Excitations of many of the eleven repulsive valence excited electronic states are observed and their location correlates reasonably well with recent theoretical results. Several of these excitations have been observed for the first time and four features, for which there are no identifications, appear in the spectra.
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
Study of the electronic structure of electron accepting cyano-films: TCNQversusTCNE.
Capitán, Maria J; Álvarez, Jesús; Navio, Cristina
2018-04-18
In this article, we perform systematic research on the electronic structure of two closely related organic electron acceptor molecules (TCNQ and TCNE), which are of technological interest due to their outstanding electronic properties. These studies have been performed from the experimental point of view by the use electron spectroscopies (XPS and UPS) and supported theoretically by the use of ab-initio DFT calculations. The cross-check between both molecules allows us to identify the characteristic electronic features of each part of the molecules and their contribution to the final electronic structure. We can describe the nature of the band gap of these materials, and we relate this with the appearance of the shake-up features in the core level spectra. A band bending and energy gap reduction of the aforementioned electronic structure in contact with a metal surface are seen in the experimental results as well in the theoretical calculations. This behavior implies that the TCNQ thin film accepts electrons from the metal substrate becoming a Schottky n-junction.
NASA Astrophysics Data System (ADS)
Katba, Savan; Jethva, Sadaf; Udeshi, Malay; Trivedi, Priyanka; Vagadia, Megha; Shukla, D. K.; Choudhary, R. J.; Phase, D. M.; Kuberkar, D. G.
2017-11-01
The electronic structure of Pulsed Laser Deposited (PLD) ZnO, Zn0.95Fe0.05O (ZFO), Zn0.98Al0.02O (ZAO) and Zn0.93Fe0.05Al0.02O (ZFAO) films were investigated by Photoelectron spectroscopy and X-ray absorption spectroscopy. X-ray diffraction and ϕ-scan measurements show epitaxial c-directional growth of the films. Temperature dependent magnetization and M-H loop measurements show the presence of room temperature magnetic ordering in all the films. Fittings of Fe 2p XPS and Fe L3,2 -edge XAS of ZFO and ZFAO films show the presence of Fe, in both, Fe+2 and Fe+3 states in tetrahedral symmetry. Valence band spectra in resonance mode show resonance photon energy at 56 eV showing the presence of Fe2+ state (∼2 eV) near the Fermi level. A significant effect of Fe and Al doping on the spectral shape of O K-edge XAS was observed. Results of the Spectroscopic studies reveal that, ferromagnetism in the films is due to the contribution of oxygen deficiency which increases the number of charge carriers that take part in the exchange interaction. Al co-doping with Fe (in ZFAO) results in the enhancement of saturation magnetization by increase in the carrier-mediated ferromagnetic exchange interaction.
Multicolor emission from intermediate band semiconductor ZnO 1-xSe x
DOE Office of Scientific and Technical Information (OSTI.GOV)
Welna, M.; Baranowski, M.; Linhart, W. M.
Photoluminescence and photomodulated reflectivity measurements of ZnOSe alloys are used to demonstrate a splitting of the valence band due to the band anticrossing interaction between localized Se states and the extended valence band states of the host ZnO matrix. A strong multiband emission associated with optical transitions from the conduction band to lower E - and upper E + valence subbands has been observed at room temperature. The composition dependence of the optical transition energies is well explained by the electronic band structure calculated using the kp method combined with the band anticrossing model. The observation of the multiband emissionmore » is possible because of relatively long recombination lifetimes. Longer than 1 ns lifetimes for holes photoexcited to the lower valence subband offer a potential of using the alloy as an intermediate band semiconductor for solar power conversion applications.« less
Multicolor emission from intermediate band semiconductor ZnO 1-xSe x
Welna, M.; Baranowski, M.; Linhart, W. M.; ...
2017-03-13
Photoluminescence and photomodulated reflectivity measurements of ZnOSe alloys are used to demonstrate a splitting of the valence band due to the band anticrossing interaction between localized Se states and the extended valence band states of the host ZnO matrix. A strong multiband emission associated with optical transitions from the conduction band to lower E - and upper E + valence subbands has been observed at room temperature. The composition dependence of the optical transition energies is well explained by the electronic band structure calculated using the kp method combined with the band anticrossing model. The observation of the multiband emissionmore » is possible because of relatively long recombination lifetimes. Longer than 1 ns lifetimes for holes photoexcited to the lower valence subband offer a potential of using the alloy as an intermediate band semiconductor for solar power conversion applications.« less
NASA Astrophysics Data System (ADS)
Abramkin, D. S.; Gutakovskii, A. K.; Shamirzaev, T. S.
2018-03-01
The experimental ascertainment of band alignment type for semiconductor heterostructures with diffused interfaces is discussed. A method based on the analysis of the spectral shift of photoluminescence (PL) band with excitation density (Pex) that takes into account state filling and band bending effects on the PL band shift is developed. It is shown that the shift of PL band maximum position is proportional to ℏωmax ˜ (Ue + Uh).ln(Pex) + b.Pex1/3, where Ue (Uh) are electron (hole) Urbach energy tail, and parameter b characterizes the effect of band bending or is equal to zero for heterostructures with type-II or type-I band alignment, respectively. The method was approved with InAs/AlAs, GaAs/AlAs, GaSb/AlAs, and AlSb/AlAs heterostructures containing quantum wells.
Frequency tunable electronic sources working at room temperature in the 1 to 3 THz band
NASA Astrophysics Data System (ADS)
Maestrini, Alain; Mehdi, Imran; Siles, José V.; Lin, Robert; Lee, Choonsup; Chattopadhyay, Goutam; Pearson, John; Siegel, Peter
2012-10-01
Compact, room temperature terahertz sources are much needed in the 1 to 3 THz band for developing multi-pixel heterodyne receivers for astrophysics and planetary science or for building short-range high spatial resolution THz imaging systems able to see through low water content and non metallic materials, smoke or dust for a variety of applications ranging from the inspection of art artifacts to the detection of masked or concealed objects. All solid-sate electronic sources based on a W-band synthesizer followed by a high-power W-band amplifier and a cascade of Schottky diode based THz frequency multipliers are now capable of producing more than 1 mW at 0.9THz, 50 μW at 2 THz and 18 μW at 2.6 THz without the need of any cryogenic system. These sources are frequency agile and have a relative bandwidth of 10 to 15%, limited by the high power W-band amplifiers. The paper will present the latest developments of this technology and its perspective in terms of frequency range, bandwidth and power.
Cooper-pair size and binding energy for unconventional superconducting systems
NASA Astrophysics Data System (ADS)
Dinóla Neto, F.; Neto, Minos A.; Salmon, Octavio D. Rodriguez
2018-06-01
The main proposal of this paper is to analyze the size of the Cooper pairs composed by unbalanced mass fermions from different electronic bands along the BCS-BEC crossover and study the binding energy of the pairs. We are considering an interaction between fermions with different masses leading to an inter-band pairing. In addiction to the attractive interaction we have an hybridization term to couple both bands, which in general acts unfavorable for the pairing between the electrons. We get first order phase transitions as the hybridization breaks the Cooper pairs for the s-wave symmetry of the gap amplitude. The results show the dependence of the Cooper-pair size as a function of the hybridization for T = 0 . We also propose the structure of the binding energy of the inter-band system as a function of the two-bands quasi-particle energies.
Electronic band structure of 4d and 5d transition metal trichalcogenides
NASA Astrophysics Data System (ADS)
Sugita, Yusuke; Miyake, Takashi; Motome, Yukitoshi
2018-05-01
Transition metal trichalcogenides (TMTs), a family of van der Waals materials, have gained increasing interests from the discovery of magnetism in few-layer forms. Although TMTs with 3d transition metal elements have been studied extensively, much less is explored for the 4d and 5d cases, where the interesting interplay between electron correlations and the relativistic spin-orbit coupling is expected. Using ab initio calculations, we here investigate the electronic property of TMTs with 4d and 5d transition metal elements. We show that the band structures exhibit multiple node-like features near the Fermi level. These are the remnant of multiple Dirac cones that were recently discovered in the monolayer cases. Our results indicate that the peculiar two-dimensional multiple Dirac cones are concealed even in the layered bulk systems.
Duan, Yuhua; Stinespring, Charter D.; Chorpening, Benjamin
2015-06-18
To better understand the effects of low-level fluorine in graphene-based sensors, first-principles density functional theory (DFT) with van der Waals dispersion interactions has been employed to investigate the structure and impact of fluorine defects on the electrical properties of single-layer graphene films. The results show that both graphite-2H and graphene have zero band gaps. When fluorine bonds to a carbon atom, the carbon atom is pulled slightly above the graphene plane, creating what is referred to as a CF defect. The lowest-binding energy state is found to correspond to two CF defects on nearest neighbor sites, with one fluorine abovemore » the carbon plane and the other below the plane. Overall this has the effect of buckling the graphene. The results further show that the addition of fluorine to graphene leads to the formation of an energy band (BF) near the Fermi level, contributed mainly from the 2p orbitals of fluorine with a small contribution from the porbitals of the carbon. Among the 11 binding configurations studied, our results show that only in two cases does the BF serve as a conduction band and open a band gap of 0.37 eV and 0.24 eV respectively. The binding energy decreases with decreasing fluorine concentration due to the interaction between neighboring fluorine atoms. The obtained results are useful for sensor development and nanoelectronics.« less
Giant electron-hole transport asymmetry in ultra-short quantum transistors.
McRae, A C; Tayari, V; Porter, J M; Champagne, A R
2017-05-31
Making use of bipolar transport in single-wall carbon nanotube quantum transistors would permit a single device to operate as both a quantum dot and a ballistic conductor or as two quantum dots with different charging energies. Here we report ultra-clean 10 to 100 nm scale suspended nanotube transistors with a large electron-hole transport asymmetry. The devices consist of naked nanotube channels contacted with sections of tube under annealed gold. The annealed gold acts as an n-doping top gate, allowing coherent quantum transport, and can create nanometre-sharp barriers. These tunnel barriers define a single quantum dot whose charging energies to add an electron or a hole are vastly different (e-h charging energy asymmetry). We parameterize the e-h transport asymmetry by the ratio of the hole and electron charging energies η e-h . This asymmetry is maximized for short channels and small band gap tubes. In a small band gap device, we demonstrate the fabrication of a dual functionality quantum device acting as a quantum dot for holes and a much longer quantum bus for electrons. In a 14 nm-long channel, η e-h reaches up to 2.6 for a device with a band gap of 270 meV. The charging energies in this device exceed 100 meV.
Giant electron-hole transport asymmetry in ultra-short quantum transistors
McRae, A. C.; Tayari, V.; Porter, J. M.; Champagne, A. R.
2017-01-01
Making use of bipolar transport in single-wall carbon nanotube quantum transistors would permit a single device to operate as both a quantum dot and a ballistic conductor or as two quantum dots with different charging energies. Here we report ultra-clean 10 to 100 nm scale suspended nanotube transistors with a large electron-hole transport asymmetry. The devices consist of naked nanotube channels contacted with sections of tube under annealed gold. The annealed gold acts as an n-doping top gate, allowing coherent quantum transport, and can create nanometre-sharp barriers. These tunnel barriers define a single quantum dot whose charging energies to add an electron or a hole are vastly different (e−h charging energy asymmetry). We parameterize the e−h transport asymmetry by the ratio of the hole and electron charging energies ηe−h. This asymmetry is maximized for short channels and small band gap tubes. In a small band gap device, we demonstrate the fabrication of a dual functionality quantum device acting as a quantum dot for holes and a much longer quantum bus for electrons. In a 14 nm-long channel, ηe−h reaches up to 2.6 for a device with a band gap of 270 meV. The charging energies in this device exceed 100 meV. PMID:28561024
Ground-state energies of simple metals
NASA Technical Reports Server (NTRS)
Hammerberg, J.; Ashcroft, N. W.
1974-01-01
A structural expansion for the static ground-state energy of a simple metal is derived. Two methods are presented, one an approach based on single-particle band structure which treats the electron gas as a nonlinear dielectric, the other a more general many-particle analysis using finite-temperature perturbation theory. The two methods are compared, and it is shown in detail how band-structure effects, Fermi-surface distortions, and chemical-potential shifts affect the total energy. These are of special interest in corrections to the total energy beyond third order in the electron-ion interaction and hence to systems where differences in energies for various crystal structures are exceptionally small. Preliminary calculations using these methods for the zero-temperature thermodynamic functions of atomic hydrogen are reported.
DOE Office of Scientific and Technical Information (OSTI.GOV)
OShea, J.J.; Brazel, E.G.; Rubin, M.E.
1997-07-01
We report an extensive investigation of semiconductor band-structure effects in single-barrier Al{sub x}Ga{sub 1{minus}x}As/GaAs heterostructures using ballistic-electron-emission spectroscopy (BEES). The transport mechanisms in these single-barrier structures were studied systematically as a function of temperature and Al composition over the full compositional range (0{le}x{le}1). The initial ({Gamma}) BEES thresholds for Al{sub x}Ga{sub 1{minus}x}As single barriers with 0{le}x{le}0.42 were extracted using a model which includes the complete transmission probability of the metal-semiconductor interface and the semiconductor heterostructure. Band offsets measured by BEES are in good agreement with previous measurements by other techniques which demonstrates the accuracy of this technique. BEES measurements atmore » 77 K give the same band-offset values as at room temperature. When a reverse bias is applied to the heterostructures, the BEES thresholds shift to lower voltages in good agreement with the expected bias-induced band-bending. In the indirect band-gap regime ({ital x}{gt}0.45), spectra show a weak ballistic-electron-emission microscopy current contribution due to intervalley scattering through Al{sub x}Ga{sub 1{minus}x}As {ital X} valley states. Low-temperature spectra show a marked reduction in this intervalley current component, indicating that intervalley phonon scattering at the GaAs/Al{sub x}Ga{sub 1{minus}x}As interface produces a significant fraction of this{ital X} valley current. A comparison of the BEES thresholds with the expected composition dependence of the Al{sub x}Ga{sub 1{minus}x}As {Gamma}, {ital L}, and {ital X} points yields good agreement over the entire composition range. {copyright} {ital 1997} {ital The American Physical Society}« less
Attainment of Electron Beam Suitable for Medium Energy Electron Cooling
DOE Office of Scientific and Technical Information (OSTI.GOV)
Seletskiy, Sergei M.
Electron cooling of charged particle beams is a well-established technique at electron energies of up to 300 keV. However, up to the present time the advance of electron cooling to the MeV-range energies has remained a purely theoretical possibility. The electron cooling project at Fermilab has recently demonstrated the ¯rst cooling of 8.9 GeV/c antiprotons in the Recycler ring, and therefore, has proved the validity of the idea of relativistic electron cool- ing. The Recycler Electron Cooler (REC) is the key component of the Teva- tron Run II luminosity upgrade project. Its performance depends critically on the quality of electronmore » beam. A stable electron beam of 4.3 MeV car- rying 0.5 A of DC current is required. The beam suitable for the Recycler Electron Cooler must have an angular spread not exceeding 200 ¹rad. The full-scale prototype of the REC was designed, built and tested at Fermilab in the Wideband laboratory to study the feasibility of attaining the high-quality electron beam. In this thesis I describe various aspects of development of the Fermilab electron cooling system, and the techniques used to obtain the electron beam suitable for the cooling process. In particular I emphasize those aspects of the work for which I was principally responsible.« less
NASA Astrophysics Data System (ADS)
Watanabe, Noboru; Hirayama, Tsukasa; Yamada, So; Takahashi, Masahiko
2018-04-01
We report details of an electron-ion coincidence apparatus, which has been developed for molecular-frame electron energy loss spectroscopy studies. The apparatus is mainly composed of a pulsed electron gun, an energy-dispersive electron spectrometer, and an ion momentum imaging spectrometer. Molecular-orientation dependence of the high-energy electron scattering cross section can be examined by conducting measurements of vector correlation between the momenta of the scattered electron and fragment ion. Background due to false coincidences is significantly reduced by introducing a pulsed electron beam and pulsing scheme of ion extraction. The experimental setup has been tested by measuring the inner-shell excitation of N2 at an incident electron energy of 1.5 keV and a scattering angle of 10.2°.
Energy dependence of lithium fluoride dosemeter for high energy electrons
DOE Office of Scientific and Technical Information (OSTI.GOV)
Antoku, S.; Sunayashiki, T.; Takeoka, S.
1973-11-01
A lithium fluoride and a Fricke dosemeter have been exposed simultaneously to /sup 60/Co gamma -rays and 10, 20, and 30 MeV electrons to study the energy dependence of the lithium fluoride dosemeter for high-energy electrons, with particular reference to possible significant reductions in the sensitivity of LiF phosphors for electrons as compared with /sup 60/Co gamma - rays. In the present study, the direct comparison excluded errors resulting from uncertainties about ion recombination and conversion factors from roentgens to rads for ionization chambers. The dosemeters were exposed to approximately 5000 rads of each radiation at the appropriate peak depthmore » in a water phantom. Corrections for the supra-linear response for LiF were made using a dose response curve for /sup 60/Co gamma -rays. The three types of LiF phosphor examined did not exhibit any energy dependence for electrons compared with /sup 60/Co gamma - rays. Within the statistical uncertainty (~3%) for the experiment. (UK)« less
NASA Astrophysics Data System (ADS)
Ovchinnikov, S. G.; Orlov, Yu. S.; Nekrasov, I. A.; Pchelkina, Z. V.
2011-01-01
The electronic structure of LaCoO3 at finite temperatures is calculated using the LDA+GTB method taking into account strong electron correlations and possible spin crossover upon an increase in temperature. Gap states revealed in the energy spectrum of LaCoO3 reduce the dielectric gap width upon heating; this allowed us to describe the insulator-metal transition observed in this compound at T = 500-600 K. The temperature dependence of the magnetic susceptibility with a peak at T ≈ 100 K is explained by the Curie contribution from thermally excited energy levels of the Co3+ ion. At high temperatures, the Pauli contribution from a band electron is added and the total magnetization of LaCoO3 is considered as the sum M tot = M loc + M band. The second term describes the band contribution appearing as a result of the insulator-metal transition and facilitating the emergence of a high-temperature anomaly in the magnetic susceptibility of LaCoO3.
Jang, Seung Woo; Kotani, Takao; Kino, Hiori; Kuroki, Kazuhiko; Han, Myung Joon
2015-07-24
Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent GW method, we re-examine the electronic structure of copper oxide high-Tc materials. We show that QSGW captures several important features, distinctive from the conventional LDA results. The energy level splitting between d(x(2)-y(2)) and d(3z(2)-r(2)) is significantly enlarged and the van Hove singularity point is lowered. The calculated results compare better than LDA with recent experimental results from resonant inelastic xray scattering and angle resolved photoemission experiments. This agreement with the experiments supports the previously suggested two-band theory for the material dependence of the superconducting transition temperature, Tc.
Photoemission study of the electronic structure and charge density waves of Na₂Ti₂Sb₂O
Tan, S. Y.; Jiang, J.; Ye, Z. R.; ...
2015-04-30
The electronic structure of Na₂Ti₂Sb₂O single crystal is studied by photon energy and polarization dependent angle-resolved photoemission spectroscopy (ARPES). The obtained band structure and Fermi surface agree well with the band structure calculation of Na₂Ti₂Sb₂O in the non-magnetic state, which indicates that there is no magnetic order in Na₂Ti₂Sb₂O and the electronic correlation is weak. Polarization dependent ARPES results suggest the multi-band and multi-orbital nature of Na₂Ti₂Sb₂O. Photon energy dependent ARPES results suggest that the electronic structure of Na₂Ti₂Sb₂O is rather two-dimensional. Moreover, we find a density wave energy gap forms below the transition temperature and reaches 65 meV atmore » 7 K, indicating that Na₂Ti₂Sb₂O is likely a weakly correlated CDW material in the strong electron-phonon interaction regime. (author)« less
Hybrid density functional theory band structure engineering in hematite
NASA Astrophysics Data System (ADS)
Pozun, Zachary D.; Henkelman, Graeme
2011-06-01
We present a hybrid density functional theory (DFT) study of doping effects in α-Fe2O3, hematite. Standard DFT underestimates the band gap by roughly 75% and incorrectly identifies hematite as a Mott-Hubbard insulator. Hybrid DFT accurately predicts the proper structural, magnetic, and electronic properties of hematite and, unlike the DFT+U method, does not contain d-electron specific empirical parameters. We find that using a screened functional that smoothly transitions from 12% exact exchange at short ranges to standard DFT at long range accurately reproduces the experimental band gap and other material properties. We then show that the antiferromagnetic symmetry in the pure α-Fe2O3 crystal is broken by all dopants and that the ligand field theory correctly predicts local magnetic moments on the dopants. We characterize the resulting band gaps for hematite doped by transition metals and the p-block post-transition metals. The specific case of Pd doping is investigated in order to correlate calculated doping energies and optical properties with experimentally observed photocatalytic behavior.
1985-04-01
activation energies than previously possible. Electron traps and hole traps with energies less than 50 meV were observed for the first time in GaAs...developed in our laboratory to photoexcite electrons in a given energy range in the conduction band and then measure the relaxation of these carriers...limitations on the electron energy may be required. CURRENT AND FUTURE EFFORTS The possibility of ballistic electron transport in gallium arsenide has been
An energy-dependent electron backscattering coefficient
NASA Astrophysics Data System (ADS)
Williamson, W., Jr.; Antolak, A. J.; Meredith, R. J.
1987-05-01
An energy-dependent electron backscattering coefficient is derived based on the continuous slowing down approximation and the Bethe stopping power. Backscattering coefficients are given for 10-50-keV electrons incident on bulk and thin-film aluminum, silver, and gold targets. The results are compared with the Everhart theory and empirical fits to experimental data. The energy-dependent theory agrees better with experimental work.
Li induced effects in the core level and π-band electronic structure of graphene grown on C-face SiC
DOE Office of Scientific and Technical Information (OSTI.GOV)
Johansson, Leif I., E-mail: lij@ifm.liu.se; Xia, Chao; Virojanadara, Chariya
Studies of the effects induced in the electronic structure after Li deposition, and subsequent heating, on graphene samples prepared on C-face SiC are reported. The as prepared graphene samples are essentially undoped, but after Li deposition, the Dirac point shifts down to 1.2 eV below the Fermi level due to electron doping. The shape of the C 1s level also indicates a doping concentration of around 10{sup 14 }cm{sup −2} after Li deposition, when compared with recent calculated results of core level spectra of graphene. The C 1s, Si 2p, and Li 1s core level results show little intercalation directly after depositionmore » but that most of the Li has intercalated after heating at 280 °C. Heating at higher temperatures leads to desorption of Li from the sample, and at 1030 °C, Li can no longer be detected on the sample. The single π-band observable from multilayer C-face graphene samples in conventional angle resolved photoelectron spectroscopy is reasonably sharp both on the initially prepared sample and after Li deposition. After heating at 280 °C, the π-band appears more diffuse and possibly split. The Dirac point becomes located at 0.4 eV below the Fermi level, which indicates occurrence of a significant reduction in the electron doping concentration. Constant energy photoelectron distribution patterns extracted from the as prepared graphene C-face sample and also after Li deposition and heating at 280 °C look very similar to earlier calculated distribution patterns for monolayer graphene.« less
The new Wide-band Solar Neutrino Trigger for Super-Kamiokande
NASA Astrophysics Data System (ADS)
Carminati, Giada
Super-Kamiokande observes low energy electrons induced by the elastic scattering of 8B solar neutrinos. The transition region between vacuum and matter oscillations, with neutrino energy near 3 MeV, is still partially unexplored by any detector. Super-Kamiokande can study this intermediate regime adding a new software trigger. The Wide-band Intelligent Trigger (WIT) has been developed to simultaneously trigger and reconstruct very low energy electrons (above 2.49 kinetic MeV) with an e_ciency close to 100%. The WIT system, comprising 256-Hyperthreaded CPU cores and one 10-Gigabit Ethernet network switch, has been recently installed and integrated in the online DAQ system of SK and the complete system is currently in an advanced status of online data testing.
Generation of Low-Energy High-Current Electron Beams in Plasma-Anode Electron Guns
NASA Astrophysics Data System (ADS)
Ozur, G. E.; Proskurovsky, D. I.
2018-01-01
This paper is a review of studies on the generation of low-energy high-current electron beams in electron guns with a plasma anode and an explosive-emission cathode. The problems related to the initiation of explosive electron emission under plasma and the formation and transport of high-current electron beams in plasma-filled systems are discussed consecutively. Considerable attention is given to the nonstationary effects that occur in the space charge layers of plasma. Emphasis is also placed on the problem of providing a uniform energy density distribution over the beam cross section, which is of critical importance in using electron beams of this type for surface treatment of materials. Examples of facilities based on low-energy high-current electron beam sources are presented and their applications in materials science and practice are discussed.
Mendes, Mónica; Regeta, Khrystyna; Ferreira da Silva, Filipe; Jones, Nykola C; Hoffmann, Søren Vrønning; García, Gustavo; Daniel, Chantal; Limão-Vieira, Paulo
2017-01-01
High-resolution vacuum ultraviolet photoabsorption measurements in the wavelength range of 115-320 nm (10.8-3.9 eV) have been performed together with comprehensive relativistic time-dependent density functional calculations (TDDFT) on the low-lying excited sates of tungsten hexacarbonyl, W(CO) 6 . The higher resolution obtained reveals previously unresolved spectral features of W(CO) 6 . The spectrum shows two higher-energy bands (in the energy ranges of 7.22-8.12 eV and 8.15-9.05 eV), one of them with clear vibrational structure, and a few lower-energy shoulders in addition to a couple of lower-energy metal-to-ligand charge-transfer (MLCT) bands reported in the literature before. Absolute photoabsorption cross sections are reported and, where possible, compared to previously published results. On the basis of this combined experimental/theoretical study the absorption spectrum of the complex has been totally re-assigned between 3.9 and 10.8 eV under the light of spin-orbit coupling (SOC) effects. The present comprehensive knowledge of the nature of the electronically excited states may be of relevance to estimate neutral dissociation cross sections of W(CO) 6 , a precursor molecule in focused electron beam induced deposition (FEBID) processes, from electron scattering measurements.
Mendes, Mónica; Regeta, Khrystyna; Ferreira da Silva, Filipe; Jones, Nykola C; Hoffmann, Søren Vrønning; García, Gustavo
2017-01-01
High-resolution vacuum ultraviolet photoabsorption measurements in the wavelength range of 115–320 nm (10.8–3.9 eV) have been performed together with comprehensive relativistic time-dependent density functional calculations (TDDFT) on the low-lying excited sates of tungsten hexacarbonyl, W(CO)6. The higher resolution obtained reveals previously unresolved spectral features of W(CO)6. The spectrum shows two higher-energy bands (in the energy ranges of 7.22–8.12 eV and 8.15–9.05 eV), one of them with clear vibrational structure, and a few lower-energy shoulders in addition to a couple of lower-energy metal-to-ligand charge-transfer (MLCT) bands reported in the literature before. Absolute photoabsorption cross sections are reported and, where possible, compared to previously published results. On the basis of this combined experimental/theoretical study the absorption spectrum of the complex has been totally re-assigned between 3.9 and 10.8 eV under the light of spin–orbit coupling (SOC) effects. The present comprehensive knowledge of the nature of the electronically excited states may be of relevance to estimate neutral dissociation cross sections of W(CO)6, a precursor molecule in focused electron beam induced deposition (FEBID) processes, from electron scattering measurements. PMID:29114447
Retarding field energy analyzer for high energy pulsed electron beam measurements.
Hu, Jing; Rovey, Joshua L; Zhao, Wansheng
2017-01-01
A retarding field energy analyzer (RFEA) designed specifically for high energy pulsed electron beam measurements is described in this work. By proper design of the entrance grid, attenuation grid, and beam collector, this RFEA is capable of determining the time-resolved energy distribution of high energy pulsed electron beams normally generated under "soft vacuum" environment. The performance of the RFEA is validated by multiple tests of the leakage current, attenuation coefficient, and response time. The test results show that the retarding potential in the RFEA can go up to the same voltage as the electron beam source, which is 20 kV for the maximum in this work. Additionally, an attenuation coefficient of 4.2 is obtained in the RFEA while the percent difference of the rise time of the electron beam pulse before and after attenuation is lower than 10%. When compared with a reference source, the percent difference of the RFEA response time is less than 10% for fall times greater than 35 ns. Finally, the test results of the 10 kV pseudospark-based pulsed electron beam currents collected under varying retarding potentials are presented in this paper.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt; Department of Physics, Sophia University, Tokyo 102-8554; Department of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA
2015-02-14
The electronic state spectroscopy of carbonyl sulphide, COS, has been investigated using high resolution vacuum ultraviolet photoabsorption spectroscopy and electron energy loss spectroscopy in the energy range of 4.0–10.8 eV. The spectrum reveals several new features not previously reported in the literature. Vibronic structure has been observed, notably in the low energy absorption dipole forbidden band assigned to the (4π←3π) ({sup 1}Δ←{sup 1}Σ{sup +}) transition, with a new weak transition assigned to ({sup 1}Σ{sup −}←{sup 1}Σ{sup +}) reported here for the first time. The absolute optical oscillator strengths are determined for ground state to {sup 1}Σ{sup +} and {sup 1}Πmore » transitions. Based on our recent measurements of differential cross sections for the optically allowed ({sup 1}Σ{sup +} and {sup 1}Π) transitions of COS by electron impact, the optical oscillator strength f{sub 0} value and integral cross sections (ICSs) are derived by applying a generalized oscillator strength analysis. Subsequently, ICSs predicted by the scaling are confirmed down to 60 eV in the intermediate energy region. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of carbonyl sulphide in the upper stratosphere (20–50 km)« less
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.
First-principles study of electronic structure and Fermi surface in semimetallic YAs
Swatek, Przemys?aw Wojciech
2018-03-23
In the course of searching for new systems, which exhibit nonsaturating and extremely large positive magnetoresistance, electronic structure, Fermi surface, and de Haas-van Alphen characteristics of the semimetallic YAs compound were studied using the all-electron full-potential linearized augmented-plane wave (FP–LAPW) approach in the framework of the generalized gradient approximation (GGA). In the scalar-relativistic calculation, the cubic symmetry splits fivefold degenerate Y- d orbital into low-energy threefold-degenerate and twofold degenerate doublet states at point around the Fermi energy. Furthermore one of them, together with the threefold degenerate character of As-p orbital, render the YAs semimetal with a topologically trivial band ordermore » and fairly low density of states at the Fermi level. Including spin–orbit (SO) coupling into the calculation leads to pronounced splitting of the state and shifting the bands in the energy scale. Consequently, the determined four different 3-dimensional Fermi surface sheets of YAs consists of three concentric hole-like bands at and one ellipsoidal electron-like sheet centred at the X points. In full accordance with the previous first-principles calculations for isostructural YSb and YBi, the calculated Fermi surface of YAs originates from fairly compensated multi-band electronic structures.« less
First-principles study of electronic structure and Fermi surface in semimetallic YAs
DOE Office of Scientific and Technical Information (OSTI.GOV)
Swatek, Przemys?aw Wojciech
In the course of searching for new systems, which exhibit nonsaturating and extremely large positive magnetoresistance, electronic structure, Fermi surface, and de Haas-van Alphen characteristics of the semimetallic YAs compound were studied using the all-electron full-potential linearized augmented-plane wave (FP–LAPW) approach in the framework of the generalized gradient approximation (GGA). In the scalar-relativistic calculation, the cubic symmetry splits fivefold degenerate Y- d orbital into low-energy threefold-degenerate and twofold degenerate doublet states at point around the Fermi energy. Furthermore one of them, together with the threefold degenerate character of As-p orbital, render the YAs semimetal with a topologically trivial band ordermore » and fairly low density of states at the Fermi level. Including spin–orbit (SO) coupling into the calculation leads to pronounced splitting of the state and shifting the bands in the energy scale. Consequently, the determined four different 3-dimensional Fermi surface sheets of YAs consists of three concentric hole-like bands at and one ellipsoidal electron-like sheet centred at the X points. In full accordance with the previous first-principles calculations for isostructural YSb and YBi, the calculated Fermi surface of YAs originates from fairly compensated multi-band electronic structures.« less
Properties of the electron cloud in a high-energy positron and electron storage ring
Harkay, K. C.; Rosenberg, R. A.
2003-03-20
Low-energy, background electrons are ubiquitous in high-energy particle accelerators. Under certain conditions, interactions between this electron cloud and the high-energy beam can give rise to numerous effects that can seriously degrade the accelerator performance. These effects range from vacuum degradation to collective beam instabilities and emittance blowup. Although electron-cloud effects were first observed two decades ago in a few proton storage rings, they have in recent years been widely observed and intensely studied in positron and proton rings. Electron-cloud diagnostics developed at the Advanced Photon Source enabled for the first time detailed, direct characterization of the electron-cloud properties in amore » positron and electron storage ring. From in situ measurements of the electron flux and energy distribution at the vacuum chamber wall, electron-cloud production mechanisms and details of the beam-cloud interaction can be inferred. A significant longitudinal variation of the electron cloud is also observed, due primarily to geometrical details of the vacuum chamber. Furthermore, such experimental data can be used to provide realistic limits on key input parameters in modeling efforts, leading ultimately to greater confidence in predicting electron-cloud effects in future accelerators.« less
NASA Astrophysics Data System (ADS)
Nikrah, M.; Jafari, S.
2016-06-01
We expand here a theory of a high-gradient laser-excited electron accelerator based on an inverse free-electron laser (inverse-FEL), but with innovations in the structure and design. The electrostatic wiggler used in our scheme, namely termed the Paul wiggler, is generated by segmented cylindrical electrodes with applied oscillatory voltages {{V}\\text{osc}}(t) over {{90}\\circ} segments. The inverse-FEL interaction can be described by the equations that govern the electron motion in the combined fields of both the laser pulse and Paul wiggler field. A numerical study of electron energy and electron trajectories has been made using the fourth-order Runge-Kutta method. The results indicate that the electron attains a considerable energy at short distances in this device. It is found that if the electron has got sufficient suitable wiggler amplitude intensities, it can not only gain higher energy in longer distances, but also can retain it even after the passing of the laser pulse. In addition, the results reveal that the electron energy gains different peaks for different initial axial velocities, so that a suitable small initial axial velocity of e-beam produces substantially high energy gain. With regard to the transverse confinement of the electron beam in a Paul wiggler, there is no applied axial guide magnetic field in this device.
Survey of upper band chorus and ECH waves: Implications for the diffuse aurora
NASA Astrophysics Data System (ADS)
Meredith, Nigel; Horne, Richard; Thorne, Richard; Anderson, Roger
2010-05-01
The origin of the diffuse aurora has been a source of controversy for many years. More recently the question has taken a new significance in view of the associated changes in atmospheric chemistry which may affect the middle atmosphere. Here we use CRRES data to assess the importance of upper band chorus and electron cyclotron harmonic (ECH) waves in the production of the diffuse aurora. Both wave modes increase with increasing geomagnetic activity, suggesting they are related to periods of enhanced convection and/or substorm activity. They are confined to the near-equatorial region which excludes the pre-noon sector from the wave survey. During active conditions intense ECH waves and upper band chorus, with amplitudes exceeding 1 mVm-1, are observed in the region 4 < L < 7 from 2100 to 0600 MLT approximately 20% and 6% of the time respectively. This suggests that both wave modes can put electrons on strong diffusion, but only during active conditions and not at all local times. Scattering rates fall below the strong diffusion limit at other times when the wave amplitudes are weaker. Fluxes of low energy electrons (100 eV < E < 30 keV) also increase with increasing geomagnetic activity in approximately the same region of geospace as the waves, suggesting that these electrons are responsible for the generation of the waves. The patterns of the upper band chorus, ECH waves and low energy electrons are similar to the global morphology of the diffuse aurora, suggesting that both wave modes play significant roles in the production of the diffuse aurora.
Insights on the Cuprate High Energy Anomaly Observed in ARPES
DOE Office of Scientific and Technical Information (OSTI.GOV)
Moritz, Brian
2011-08-16
Recently, angle-resolved photoemission spectroscopy has been used to highlight an anomalously large band renormalization at high binding energies in cuprate superconductors: the high energy 'waterfall' or high energy anomaly (HEA). The anomaly is present for both hole- and electron-doped cuprates as well as the half-filled parent insulators with different energy scales arising on either side of the phase diagram. While photoemission matrix elements clearly play a role in changing the aesthetic appearance of the band dispersion, i.e. creating a 'waterfall'-like appearance, they provide an inadequate description for the physics that underlies the strong band renormalization giving rise to the HEA.more » Model calculations of the single-band Hubbard Hamiltonian showcase the role played by correlations in the formation of the HEA and uncover significant differences in the HEA energy scale for hole- and electron-doped cuprates. In addition, this approach properly captures the transfer of spectral weight accompanying doping in a correlated material and provides a unifying description of the HEA across both sides of the cuprate phase diagram. We find that the anomaly demarcates a transition, or cross-over, from a quasiparticle band at low binding energies near the Fermi level to valence bands at higher binding energy, assumed to be of strong oxygen character.« less
Energy-filtered cold electron transport at room temperature.
Bhadrachalam, Pradeep; Subramanian, Ramkumar; Ray, Vishva; Ma, Liang-Chieh; Wang, Weichao; Kim, Jiyoung; Cho, Kyeongjae; Koh, Seong Jin
2014-09-10
Fermi-Dirac electron thermal excitation is an intrinsic phenomenon that limits functionality of various electron systems. Efforts to manipulate electron thermal excitation have been successful when the entire system is cooled to cryogenic temperatures, typically <1 K. Here we show that electron thermal excitation can be effectively suppressed at room temperature, and energy-suppressed electrons, whose energy distribution corresponds to an effective electron temperature of ~45 K, can be transported throughout device components without external cooling. This is accomplished using a discrete level of a quantum well, which filters out thermally excited electrons and permits only energy-suppressed electrons to participate in electron transport. The quantum well (~2 nm of Cr2O3) is formed between source (Cr) and tunnelling barrier (SiO2) in a double-barrier-tunnelling-junction structure having a quantum dot as the central island. Cold electron transport is detected from extremely narrow differential conductance peaks in electron tunnelling through CdSe quantum dots, with full widths at half maximum of only ~15 mV at room temperature.
Energy-filtered cold electron transport at room temperature
Bhadrachalam, Pradeep; Subramanian, Ramkumar; Ray, Vishva; Ma, Liang-Chieh; Wang, Weichao; Kim, Jiyoung; Cho, Kyeongjae; Koh, Seong Jin
2014-01-01
Fermi-Dirac electron thermal excitation is an intrinsic phenomenon that limits functionality of various electron systems. Efforts to manipulate electron thermal excitation have been successful when the entire system is cooled to cryogenic temperatures, typically <1 K. Here we show that electron thermal excitation can be effectively suppressed at room temperature, and energy-suppressed electrons, whose energy distribution corresponds to an effective electron temperature of ~45 K, can be transported throughout device components without external cooling. This is accomplished using a discrete level of a quantum well, which filters out thermally excited electrons and permits only energy-suppressed electrons to participate in electron transport. The quantum well (~2 nm of Cr2O3) is formed between source (Cr) and tunnelling barrier (SiO2) in a double-barrier-tunnelling-junction structure having a quantum dot as the central island. Cold electron transport is detected from extremely narrow differential conductance peaks in electron tunnelling through CdSe quantum dots, with full widths at half maximum of only ~15 mV at room temperature. PMID:25204839
Hadmojo, Wisnu Tantyo; Wibowo, Febrian Tri Adhi; Ryu, Du Yeol; Jung, In Hwan; Jang, Sung-Yeon
2017-09-27
Although the combination of wide band gap polymer donors and narrow band gap small-molecule acceptors achieved state-of-the-art performance as bulk heterojunction (BHJ) active layers for organic solar cells, there have been only several of the wide band gap polymers that actually realized high-efficiency devices over >10%. Herein, we developed high-efficiency, low-energy-loss fullerene-free organic solar cells using a weakly crystalline wide band gap polymer donor, PBDTTPD-HT, and a nonfullerene small-molecule acceptor, ITIC. The excessive intermolecular stacking of ITIC is efficiently suppressed by the miscibility with PBDTTPD-HT, which led to a well-balanced nanomorphology in the PBDTTPD-HT/ITIC BHJ active films. The favorable optical, electronic, and energetic properties of PBDTTPD-HT with respect to ITIC achieved panchromatic photon-to-current conversion with a remarkably low energy loss (0.59 eV).
Numerical band structure calculations of plasma metamaterials
NASA Astrophysics Data System (ADS)
Pederson, Dylan; Kourtzanidis, Konstantinos; Raja, Laxminarayan
2015-09-01
Metamaterials (MM) are materials engineered to display negative macroscopic permittivity and permeability. These materials allow for designed control over electromagnetic energy flow, especially at frequencies where natural materials do not interact. Plasmas have recently found application in MM as a negative permittivity component. The permittivity of a plasma depends on its electron density, which can be controlled by an applied field. This means that plasmas can be used in MM to actively control the transmission or reflection of incident waves. This work focuses on a plasma MM geometry in which microplasmas are generated in perforations in a metal plate. We characterizethis material by its band structure, which describes its interaction with incident waves. The plasma-EM interactions are obtained by coupling Maxwell's equations to a simplified plasma momentum equation. A plasma density profile is prescribed, and its effect on the band structure is investigated. The band structure calculations are typically done for static structures, whereas our current density responds to the incident waves. The resulting band structures are compared with experimental results.
Molecularly Stretchable Electronics for Energy and Healthcare
NASA Astrophysics Data System (ADS)
Lipomi, Darren
The term ``plastic electronics'' masks the wide range of mechanical behavior possessed by films of π-conjugated (semiconducting) small molecules and polymers. Such materials are promising for biosensors, large-area displays, low-energy lighting, and low-cost photovoltaic modules. There is also an apparent trade-off between electronic performance and mechanical compliance in films of some of the best-performing semiconducting polymers, which fracture at tensile strains not significantly greater than those at which conventional inorganic semiconductors fail. The design of intrinsically deformable electronic materials-i.e., imagine a semiconducting rubber band-would facilitate roll-to-roll production, mechanical robustness for potable applications, and conformal bonding to curved surfaces. This seminar describes my group's efforts to understand and control the structural parameters that influence the mechanical properties of π-conjugated polymers. The techniques we employ include synthetic chemistry, spectroscopy and microstructural characterization, computation from the molecular to continuum level, and electrical measurements of devices. A complex picture emerges for the interplay between molecular structure, the way the process of solidification influences the morphology, and how molecular structure and morphology combine to produce a film with a given modulus, elastic range, ductility, and toughness. We are also exploring ways to introduce other properties into organic semiconductors that are inspired by biological tissue. That is, not just elasticity and toughness, but also biodegradability and the capacity for self-repair. The seminar will also touch on our use of self-assembled metallic nanoislands on graphene for ultra-sensitive mechanical sensing using piezoresistive and ``piezoplasmonic'' mechanisms. The applications for these materials are in detecting human motion and measuring the mechanics of cardiac and musculoskeletal cells. My group is broadly
Balance-Equation Approach to Nonuniform Electron Transport in Nonparabolic Semiconductors
NASA Astrophysics Data System (ADS)
Cao, Juncheng; Lei, Xiaolin
1998-10-01
On the basis of the Lei-Ting balance-equation transport theory recently developed for nonparabolic energy band, we propose a hydrodynamic approach to the spatially inhomogeneous electron transport in semiconductor devices. In the present approach, the momentum and energy collision terms are expressed by two nonlinear functions, the frictional acceleration and energy-loss rate, which give a detailed scattering-process-level description of nonstationary and nonlocal charge transport in the system. This approach allows one to calculate selfconsistently the transport parameters within the model itself based on the primary material data (band structure, deformation potential constant, etc.), thus it minimizes the uncertainty associated with the use of some empirical relations for transport coefficients. As a demonstration of the approach, we have carried out a numerical calculation for a submicrometer Si n^+nn^+ diode by assuming an isotropic Kane-type energy band. The results for electron velocity and energy, obtained at much less computing cost than the Monte-Carlo (MC) method, are in good agreement with MC prediction. The influence of heat-flow term on electron transport behaviour, especially on velocity overshoot, is also investigated. The project supported by National Natural Science Foundation of China, National and Shanghai Municipal Commission of Science and Technology, and the Shanghai Foundation for Research and Development of Applied Materials
Type I band alignment in GaAs{sub 81}Sb{sub 19}/GaAs core-shell nanowires
DOE Office of Scientific and Technical Information (OSTI.GOV)
Xu, T.; Key Laboratory of Advanced Display and System Application, Shanghai University, 149 Yanchang Road, Shanghai 200072; Wei, M. J.
2015-09-14
The composition and band gap of the shell that formed during the growth of axial GaAs/GaAs{sub 81}Sb{sub 19}/ GaAs heterostructure nanowires have been investigated by transmission electron microscopy combined with energy dispersion spectroscopy, scanning tunneling spectroscopy, and density functional theory calculations. On the GaAs{sub 81}Sb{sub 19} intermediate segment, the shell is found to be free of Sb (pure GaAs shell) and transparent to the tunneling electrons, despite the (110) biaxial strain that affects its band gap. As a result, a direct measurement of the core band gap allows the quantitative determination of the band offset between the GaAs{sub 81}Sb{sub 19}more » core and the GaAs shell and identifies it as a type I band alignment.« less
Housing Electrons: Relating Quantum Numbers, Energy Levels, and Electron Configurations.
ERIC Educational Resources Information Center
Garofalo, Anthony
1997-01-01
Presents an activity that combines the concepts of quantum numbers and probability locations, energy levels, and electron configurations in a concrete, hands-on way. Uses model houses constructed out of foam board and colored beads to represent electrons. (JRH)
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.
Energy Conversion Mechanism for Electron Perpendicular Energy in High Guide-Field Reconnection
NASA Astrophysics Data System (ADS)
Guo, Xuehan; Horiuchi, Ritoku; Kaminou, Yasuhiro; Cheng, Frank; Ono, Yasushi
2016-10-01
The energy conversion mechanism for electron perpendicular energy, both the thermal and the kinetic energy, is investigated by means of two-dimensional, full-particle simulations in an open system. It is shown that electron perpendicular heating is mainly due to the breaking of magnetic moment conservation in separatrix region because the charge separation generates intense variation of electric field within the electron Larmor radius. Meanwhile, electron perpendicular acceleration takes place manly due to the polarization drift term as well as the curvature drift term of E . u⊥ in the downstream near the X-point. The enhanced electric field due to the charge separation there results in a significant effect of the polarization drift term on the dissipation of magnetic energy within the ion inertia length in the downstream. Japan Society for the Promotion of Science (JSPS) Fellows 15J03758.
Jin, Wencan; Yeh, Po-Chun; Zaki, Nader; Zhang, Datong; Sadowski, Jerzy T; Al-Mahboob, Abdullah; van der Zande, Arend M; Chenet, Daniel A; Dadap, Jerry I; Herman, Irving P; Sutter, Peter; Hone, James; Osgood, Richard M
2013-09-06
We report on the evolution of the thickness-dependent electronic band structure of the two-dimensional layered-dichalcogenide molybdenum disulfide (MoS2). Micrometer-scale angle-resolved photoemission spectroscopy of mechanically exfoliated and chemical-vapor-deposition-grown crystals provides direct evidence for the shifting of the valence band maximum from Γ to K, for the case of MoS2 having more than one layer, to the case of single-layer MoS2, as predicted by density functional theory. This evolution of the electronic structure from bulk to few-layer to monolayer MoS2 had earlier been predicted to arise from quantum confinement. Furthermore, one of the consequences of this progression in the electronic structure is the dramatic increase in the hole effective mass, in going from bulk to monolayer MoS2 at its Brillouin zone center, which is known as the cause for the decreased carrier mobility of the monolayer form compared to that of bulk MoS2.
Band-edges and band-gap in few-layered transition metal dichalcogenides
NASA Astrophysics Data System (ADS)
Bhunia, Hrishikesh; Pal, Amlan J.
2018-05-01
We have considered liquid-exfoliated transition metal dichalcogenides (WS2, WSe2, MoS2, and MoSe2) and studied their band-edges and band-gap through scanning tunneling spectroscopy (STS) and density of states. A monolayer, bilayer (2L), and trilayer (3L) of each of the layered materials were characterized to derive the energies. Upon an increase in the number of layers, both the band-edges were found to shift towards the Fermi energy. The results from the exfoliated nanosheets have been compared with reported STS studies of MoS2 and WSe2 formed through chemical vapor deposition or molecular beam epitaxy methods; an uncontrolled lattice strain existed in such 2L and 3L nanoflakes due to mismatch in stacking-patterns between the monolayers affecting their energies. In the present work, the layers formed through the liquid-exfoliation process retained their interlayer coupling or stacking-sequence prevalent to the bulk and hence allowed determination of band-energies in these strain-free two-dimensional materials.
Tyuterev, Vladimir G; Kochanov, Roman V; Tashkun, Sergey A; Holka, Filip; Szalay, Péter G
2013-10-07
An accurate description of the complicated shape of the potential energy surface (PES) and that of the highly excited vibration states is of crucial importance for various unsolved issues in the spectroscopy and dynamics of ozone and remains a challenge for the theory. In this work a new analytical representation is proposed for the PES of the ground electronic state of the ozone molecule in the range covering the main potential well and the transition state towards the dissociation. This model accounts for particular features specific to the ozone PES for large variations of nuclear displacements along the minimum energy path. The impact of the shape of the PES near the transition state (existence of the "reef structure") on vibration energy levels was studied for the first time. The major purpose of this work was to provide accurate theoretical predictions for ozone vibrational band centres at the energy range near the dissociation threshold, which would be helpful for understanding the very complicated high-resolution spectra and its analyses currently in progress. Extended ab initio electronic structure calculations were carried out enabling the determination of the parameters of a minimum energy path PES model resulting in a new set of theoretical vibrational levels of ozone. A comparison with recent high-resolution spectroscopic data on the vibrational levels gives the root-mean-square deviations below 1 cm(-1) for ozone band centres up to 90% of the dissociation energy. New ab initio vibrational predictions represent a significant improvement with respect to all previously available calculations.
V-band electronically reconfigurable metamaterial
NASA Astrophysics Data System (ADS)
Radisic, Vesna; Hester, Jimmy G.; Nguyen, Vinh N.; Caira, Nicholas W.; DiMarzio, Donald; Hilgeman, Theodore; Larouche, Stéphane; Kaneshiro, Eric; Gutierrez-Aitken, Augusto
2017-04-01
In this work, we report on a reconfigurable V-band metamaterial fabricated using an InP heterojunction bipolar transistor production process. As designed and fabricated, the implementation uses complementary split ring resonators (cSRRs) and Schottky diodes in both single unit cell and three unit cell monolithic microwave integrated circuits. Each unit cell has two diodes embedded within the gaps of the cSRRs. Reconfigurability is achieved by applying an external bias that turns the diodes on and off, which effectively controls the resonant property of the structure. In order to measure the metamaterial properties, the unit cells are fed and followed by transmission lines. Measured data show good agreement with simulations and demonstrate that the metamaterial structure exhibits resonance at around 65 GHz that can be switched on and off. The three-unit cell transmission line metamaterial shows a deeper resonance and a larger phase change than a single cell, as expected. These are the first reported reconfigurable metamaterials operating at the V-band using the InP high speed device fabrication process.
Yang, Jia-Yue; Hu, Ming
2017-08-17
The power conversion efficiency of hybrid halide perovskite solar cells is profoundly influenced by the operating temperature. Here we investigate the temperature influence on the electronic band structure and optical absorption of cubic CH 3 NH 3 PbI 3 from first-principles by accounting for both the electron-phonon interaction and thermal expansion. Within the framework of density functional perturbation theory, the electron-phonon coupling induces slightly enlarged band gap and strongly broadened electronic relaxation time as temperature increases. The large broadening effect is mainly due to the presence of cation organic atoms. Consequently, the temperature-dependent absorption peak exhibits blue-shift position, decreased amplitude, and broadened width. This work uncovers the atomistic origin of temperature influence on the optical absorption of cubic CH 3 NH 3 PbI 3 and can provide guidance to design high-performance hybrid halide perovskite solar cells at different operating temperatures.
Temperature dependent dispersion and electron-phonon coupling surface states on Be(1010)
NASA Astrophysics Data System (ADS)
Tang, Shu-Jung; Ismail; Sprunger, Philip; Plummer, Ward
2002-03-01
Temperature dependent dispersion and electron-phonon coupling surface states on Be(10-10) S.-J Tang*, Ismail* , P.T . Sprunger#, E. W. Plummer* * Department of Physics and Astronomy, University of Tennessee, Knoxville, TN37996 , # Center for Advanced Microstructures and Devices (CAMD), Louisiana State University The surface states dispersing in a large band gap from -A to -Γ in Be(10-10) were studied with high-resolution, angle-resolved photoemission. Spectra reveal that the two zone-boundary surface states, S1 and S2, behave significantly different with respect to band dispersion, the temperature dependence of binding energies, and the electron-phonon coupling. The band dispersion of S1 is purely free-electron like with the maximum binding energy of 0.37+-0.05 eV at -A and effective mass m*/m =0835. However, the maximum binding energy 2.74+-0.05 eV of the S2 is located 0.2Åaway from -A and disperses into the bulk band edge at a binding energy of 1.75+-0.05 eV. Temperature dependent data reveal that the binding energies of S1 and S2 at -A shift in opposite directions at the rate of (-0.61+-0.3)+- 10E-4 eV/K and (1.71+-0.8)+-10E-4 eV/K, respectively. Moreover, from the temperature-dependent spectral widths of the surface states S1 and S2 at , the electron-phonon coupling parameters,λ, have been determined. Unusually different, the coupling strength λ for S1 and S2 are 0.67+-0.03 and 0.51+-0.04, respectively. The differences between the electron-phonon coupling, temperature dependent binding energies, and dispersions between these two zone-centered surface states will be discussed in light unique bonding at the surface and localization.
Investigation on the optimal magnetic field of a cusp electron gun for a W-band gyro-TWA
NASA Astrophysics Data System (ADS)
Zhang, Liang; He, Wenlong; Donaldson, Craig R.; Cross, Adrian W.
2018-05-01
High efficiency and broadband operation of a gyrotron traveling wave amplifier (gyro-TWA) require a high-quality electron beam with low-velocity spreads. The beam velocity spreads are mainly due to the differences of the electric and magnetic fields that the electrons withstand the electron gun. This paper investigates the possibility to decouple the design of electron gun geometry and the magnet system while still achieving optimal results, through a case study of designing a cusp electron gun for a W-band gyro-TWA. A global multiple-objective optimization routing was used to optimize the electron gun geometry for different predefined magnetic field profiles individually. Their results were compared and the properties of the required magnetic field profile are summarized.
DOE Office of Scientific and Technical Information (OSTI.GOV)
Denysenko, I. B.; Azarenkov, N. A.; Kersten, H.
2016-05-15
Analytical expressions describing the variation of electron energy distribution function (EEDF) in an afterglow of a plasma are obtained. Especially, the case when the electron energy loss is mainly due to momentum-transfer electron-neutral collisions is considered. The study is carried out for different EEDFs in the steady state, including Maxwellian and Druyvesteyn distributions. The analytical results are not only obtained for the case when the rate for momentum-transfer electron-neutral collisions is independent on electron energy but also for the case when the collisions are a power function of electron energy. Using analytical expressions for the EEDF, the effective electron temperaturemore » and charge of the dust particles, which are assumed to be present in plasma, are calculated for different afterglow durations. An analytical expression for the rate describing collection of electrons by dust particles for the case when the rate for momentum-transfer electron-neutral collisions is independent on electron energy is also derived. The EEDF profile and, as a result, the effective electron temperature and dust charge are sufficiently different in the cases when the rate for momentum-transfer electron-neutral collisions is independent on electron energy and when the rate is a power function of electron energy.« less
Energy distribution of relativistic electrons in the kiloparsec scale jet of M 87 with Chandra
NASA Astrophysics Data System (ADS)
Sun, Xiao-Na; Yang, Rui-Zhi; Rieger, Frank M.; Liu, Ruo-Yu; Aharonian, Felix
2018-05-01
The X-ray emission from the jets in active galactic nuclei (AGN) carries important information on the distributions of relativistic electrons and magnetic fields on large scales. We reanalysed archival Chandra observations on the jet of M 87 from 2000 to 2016 with a total exposure of 1460 kiloseconds to explore the X-ray emission characteristics along the jet. We investigated the variability behaviours of the nucleus and the inner jet component HST-1, and confirm indications for day-scale X-ray variability in the nucleus contemporaneous to the 2010 high TeV γ-ray state. HST-1 shows a general decline in X-ray flux over the last few years consistent with its synchrotron interpretation. We extracted the X-ray spectra for the nucleus and all knots in the jet, showing that they are compatible with a single power law within the X-ray band. There are indications that the resultant X-ray photon index exhibit a trend, with slight but significant index variations ranging from ≃ 2.2 (e.g. in knot D) to ≃ 2.4-2.6 (in the outer knots F, A, and B). When viewed in a multiwavelength context, a more complex situation can be seen. Fitting the radio to X-ray spectral energy distributions (SEDs) assuming a synchrotron origin, we show that a broken power-law electron spectrum with break energy Eb around 1 (300 μG/B)1/2 TeV allows a satisfactory description of the multiband SEDs for most of the knots. However, in the case of knots B, C, and D we find indications that an additional high-energy component is needed to adequately reproduce the broad-band SEDs. We discuss the implications and suggest that a stratified jet model may account for the differences.
The Energy Spectrum of Jovian Electrons in Interplanetary Space
NASA Technical Reports Server (NTRS)
Christon, S. P.; Cummings, A. C.; Stone, E. C.; Webber, W. R.
1985-01-01
The energy spectrum of electrons with energies approx 10 to approx 180 MeV measured with the electron telescope on the Voyager 1 and 2 spacecraft in interplanetary space from 1978 to 1983 is studied. The kinetic energy of electrons is determined by double dE/dx measurements from the first two detectors (D sub 1, D sub 2) of a stack of eight solid state detectors and by the range of particle penetration into the remaining six detectors (D sub 3 to D sub 8) which are interleaved with tungsten absorbers. From 1978 to 1983 (radial range approximately 2 to a pproximately 12 AU) electrons of Jovian origin were clearly observable for electrons stopping in D(sub 3(E approximately greater than 4 MeV)) and in D(sub 4 (E approximately greater than 8 MeV)). For electrons stopping in D(sub 5(E approximately greather than 12 MeV)), the jovian flux dominated the galactic electron flux for a period of approximately one year near the encounter with Jupiter. Jovian electrons were also observed in D(sub 6(E approximately greater than 21 MeV)) but not in D(sub 7(E approximately greater than 28 MeV)). A detailed interpretation of the electron variations in all energy channels depends on an accurate subtraction of background induced by energetic protons of a few 100 MeV. This substraction is facilitated by laboratory calibration results at several energies. Further results on the differential energy spectrum of Jovian electrons and limits on the maximum detected energies will be reported.
NASA Astrophysics Data System (ADS)
Yin, Yiheng; Niu, Yanxiong; Zhang, Huiyun; Zhang, Yuping; Liu, Haiyue
2016-02-01
Utilizing the transfer matrix method, we develop the electronic band structure and transport properties in Thue-Morse aperiodic graphene superlattices with magnetic barriers. It is found that the normal transmission is blocked and the position of the Dirac point can be shifted along the wavevector axis by changing the height and width ratio of magnetic barriers, which is intrinsic different from electronic field modulated superlattices. In addition, the angular threshold property of the transmission spectra and the oscillatory property of the conductance have been studied.
Probing quasi-one-dimensional band structures by plasmon spectroscopy
NASA Astrophysics Data System (ADS)
Lichtenstein, T.; Mamiyev, Z.; Braun, C.; Sanna, S.; Schmidt, W. G.; Tegenkamp, C.; Pfnür, H.
2018-04-01
The plasmon dispersion is inherently related to the continuum of electron-hole pair excitations. Therefore, the comparison of this continuum, as derived from band structure calculations, with experimental data of plasmon dispersion, can yield direct information about the form of the occupied as well as the unoccupied band structure in the vicinity of the Fermi level. The relevance of this statement is illustrated by a detailed analysis of plasmon dispersions in quasi-one-dimensional systems combining experimental electron energy loss spectroscopy with quantitative density-functional theory (DFT) calculations. Si(557)-Au and Si(335)-Au with single atomic chains per terrace are compared with the Si(775)-Au system, which has a double Au chain on each terrace. We demonstrate that both hybridization between Si surface states and the Au chains as well as electronic correlations lead to increasing deviations from the nearly free electron picture that is suggested by a too simple interpretation of data of angular resolved photoemission (ARPES) of these systems, particularly for the double chain system. These deviations are consistently predicted by the DFT calculations. Thus also dimensional crossover can be explained.
Interface energy band alignment at the all-transparent p-n heterojunction based on NiO and BaSnO3
NASA Astrophysics Data System (ADS)
Zhang, Jiaye; Han, Shaobo; Luo, Weihuang; Xiang, Shuhuai; Zou, Jianli; Oropeza, Freddy E.; Gu, Meng; Zhang, Kelvin H. L.
2018-04-01
Transparent oxide semiconductors hold great promise for many optoelectronic devices such as transparent electronics, UV-emitting devices, and photodetectors. A p-n heterojunction is the most ubiquitous building block to realize these devices. In this work, we report the fabrication and characterization of the interface properties of a transparent heterojunction consisting of p-type NiO and n-type perovskite BaSnO3. We show that high-quality NiO thin films can be epitaxially grown on BaSnO3 with sharp interfaces because of a small lattice mismatch (˜1.3%). The diode fabricated from this heterojunction exhibits rectifying behavior with a ratio of 500. X-ray photoelectron spectroscopy reveals a type II or "staggered" band alignment with valence and conduction band offsets of 1.44 eV and 1.86 eV, respectively. Moreover, a large upward band bending potential of 0.90 eV for BaSnO3 and a downward band bending potential of 0.15 eV for NiO were observed in the interface region. Such electronic properties have important implication for optoelectronic applications as the large built-in potential provides favorable energetics for photo-generated electron-hole separation/migration.
The interaction of low-energy electrons with fructose molecules
NASA Astrophysics Data System (ADS)
Chernyshova, I. V.; Kontrosh, E. E.; Markush, P. P.; Shpenik, O. B.
2017-11-01
Using a hypocycloidal electronic spectrometer, the interactions of low energy electrons (0-8.50 eV) with fructose molecules, namely, electron scattering and dissociative attachment, are studied. The results of these studies showed that the fragmentation of fructose molecules occurs effectively even at an electron energy close to zero. In the total electron-scattering cross section by molecules, resonance features (at energies 3.10 and 5.00 eV) were first observed near the formation thresholds of light ion fragments OH- and H-. The correlation of the features observed in the cross sections of electron scattering and dissociative attachment is analyzed.
Single-Band and Dual-Band Infrared Detectors
NASA Technical Reports Server (NTRS)
Ting, David Z. (Inventor); Gunapala, Sarath D. (Inventor); Soibel, Alexander (Inventor); Nguyen, Jean (Inventor); Khoshakhlagh, Arezou (Inventor)
2015-01-01
Bias-switchable dual-band infrared detectors and methods of manufacturing such detectors are provided. The infrared detectors are based on a back-to-back heterojunction diode design, where the detector structure consists of, sequentially, a top contact layer, a unipolar hole barrier layer, an absorber layer, a unipolar electron barrier, a second absorber, a second unipolar hole barrier, and a bottom contact layer. In addition, by substantially reducing the width of one of the absorber layers, a single-band infrared detector can also be formed.
Single-Band and Dual-Band Infrared Detectors
NASA Technical Reports Server (NTRS)
Ting, David Z. (Inventor); Gunapala, Sarath D. (Inventor); Soibel, Alexander (Inventor); Nguyen, Jean (Inventor); Khoshakhlagh, Arezou (Inventor)
2017-01-01
Bias-switchable dual-band infrared detectors and methods of manufacturing such detectors are provided. The infrared detectors are based on a back-to-back heterojunction diode design, where the detector structure consists of, sequentially, a top contact layer, a unipolar hole barrier layer, an absorber layer, a unipolar electron barrier, a second absorber, a second unipolar hole barrier, and a bottom contact layer. In addition, by substantially reducing the width of one of the absorber layers, a single-band infrared detector can also be formed.
Fundamental studies of energy-and hole/electron- transfer in hydroporphyrin architectures
DOE Office of Scientific and Technical Information (OSTI.GOV)
Bocian, David F.
2014-08-20
The long-term objective of the Bocian/Holten/Lindsey research program is to design, synthesize, and characterize tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy, and separate charge with high efficiency and in a manner compatible with current and future solar-energy conversion schemes. The synthetic tetrapyrroles include porphyrins and hydroporphyrins; the latter classes of molecules encompass analogues of the naturally occurring chlorophylls and bacteriochlorophylls (e.g., chlorins, bacteriochlorins, and their derivatives). The attainment of the goals of the research program requires the close interplay of molecular design and synthesis (Lindsey group), static and time-resolved optical spectroscopic measurements (Holten group), and electrochemical, electron paramagnetic resonance,more » and resonance Raman studies, as well as density functional theory calculations (Bocian Group). The proposed research encompasses four interrelated themes: (1) Determination of the rates of ground-state hole/electron transfer between (hydro)porphyrins in multipigment arrays as a function of array size, distance between components, linker type, site of linker connection, and frontier molecular orbital composition. (2) Examination of excited-state energy transfer among hydroporphyrins in multipigment arrrays, including both pairwise and non-adjacent transfer, with a chief aim to identify the relative contributions of through-space (Förster) and through-bond (Dexter) mechanisms of energy transfer, including the roles of site of linker connection and frontier molecular orbital composition. (3) Elucidation of the role of substituents in tuning the spectral and electronic properties of bacteriochlorins, with a primary aim of learning how to shift the long-wavelength absorption band deeper into the near-infrared region. (4) Continued development of the software package PhotochemCAD for spectral manipulations and calculations through the compilation of a
NASA Astrophysics Data System (ADS)
Mukherjee, R.; Chuang, H. J.; Koehler, M. R.; Combs, N.; Patchen, A.; Zhou, Z. X.; Mandrus, D.
2017-03-01
Transition-metal dichalcogenides (TMDs) such as MoS2 , MoSe2 , and WSe2 have emerged as promising two-dimensional semiconductors. Many anticipated applications of these materials require both p -type and n -type TMDs with long-term doping stability. Here, we report on the synthesis of substitutionally doped WSe2 crystals using Nb and Re as p - and n -type dopants, respectively. Hall coefficient and gate-dependent transport measurements reveal drastically different doping properties between nominally 0.5% Nb- and 0.5% Re-doped WSe2 . While 0.5% Nb-doped WSe2 (WSe2∶Nb ) is degenerately hole doped with a nearly temperature-independent carrier density of approximately 1019 cm-3 , electrons in 0.5% Re-doped WSe2 (WSe2 ∶Re ) are largely trapped in localized states below the mobility edge and exhibit thermally activated behavior. Charge transport in both WSe2∶Nb and WSe2 ∶Re is found to be limited by Coulomb scattering from ionized impurities. Furthermore, we fabricate vertical van der Waals-junction diodes consisting of multilayers of WSe2∶Nb and WSe2 ∶Re . Finally, we demonstrate reverse rectifying behavior as a direct proof of band-to-band tunneling in our WSe2∶Nb /WSe2∶Re diodes.
Intramolecular Electron Transfer in Bis(tetraalkyl Hydrazine) and Bis(hydrazyl) Radical Cations.
NASA Astrophysics Data System (ADS)
Chang, Hao
A series of multicyclic bis(hydrazine) and bis(diazenium) compounds connected by relatively rigid hydrocarbon frameworks were prepared for the study of intramolecular electron transfer. The thermodynamics of electron removal of these compounds was investigated by cyclic voltammetry. The difference between the first and second oxidation potentials for the 4 sigma-bonded species was found to be larger for the bis(hydrazyl) radical systems than for the bis(hydrazines) by ca. 0.2 V (4.6 kcal/mol). This indicates a greater degree of interaction between the two nitrogen moieties for the hydrazyl systems, which is consistent with a greater degree of electronic coupling (H _{rm AB}) in these systems. The ESR spectra of the 4 sigma -bonded bis(hydrazine) radical cations indicate localized radical cations, which corresponds to slow intramolecular electron transfer on the ESR timescale. Conversely, the ESR spectra of the corresponding bis(hydrazyl) radical cation systems show nitrogen hyperfine splittings of a(4N) of ca. 4.5 G. This indicates that intramolecular electron transfer between the two nitrogen moieties is fast on the ESR timescale; the rate of exchange, k_ {rm ex} was estimated to be well above 1.9 times 10^8 s^{-1}. The contrast in exchange rates is consistent with the large geometry change upon oxidation which is characteristic of hydrazines. The hydrazyls undergo a smaller geometry change upon oxidation, and thus are expected to exhibit smaller inner-sphere reorganization energies. The optical spectra of these radical species was investigated in hopes of observing absorption bands corresponding to intramolecular electron transfer, as predicted by Hush theory. A broad absorption band was observed in the near IR region for the saturated bis(hydrazyl) radical cation system at 1060 nm (9420 cm^{-1} ) in acetonitrile at room temperature, and was accompanied by a narrower band at 1430 nm (6993 cm^ {-1}). The width of this band was estimated to be 545 nm (6496 cm^{-1
In-beam spectroscopy of the k π=0- bands in230 236U
NASA Astrophysics Data System (ADS)
Zeyen, P.; Ackermann, B.; Dämmrich, U.; Euler, K.; Grafen, V.; Günther, C.; Herzog, P.; Marten-Tölle, M.; Prillwitz, B.; Tölle, R.; Lauterbach, Ch.; Maier, H. J.
1987-12-01
The K π=0- bands in even uranium nuclei were studied in the compound reactions231Pa( p, 2 n)230U,230, 232Th( α,2 n)232, 234U and236U( d, pn)236U. In-beam γ-rays were measured in coincidence with conversion-electrons, which were detected with an iron-free orange spectrometer. The negative-parity levels are observed up to intermediate spins ( I<13-). In addition, the 1- and 3- levels in230U were confirmed by a decay study with an isotope separated230Pa source. For the heavier isotopes ( A≥232) the properties of the K π=0- bands (energies and γ-branchings) are consistent with a vibrational character of these bands. For230U the K π=0- band lies at rather low energy ( E(1-)=367 keV), and the level spacings within this band are very similar to those of the isotones228Th and226Ra, which might indicate the onset of a stable octupole deformation.
NASA Astrophysics Data System (ADS)
Cui, Ning; Liang, Renrong; Wang, Jing; Xu, Jun
2012-06-01
Choosing novel materials and structures is important for enhancing the on-state current in tunnel field-effect transistors (TFETs). In this paper, we reveal that the on-state performance of TFETs is mainly determined by the energy band profile of the channel. According to this interpretation, we present a new concept of energy band profile modulation (BPM) achieved with gate structure engineering. It is believed that this approach can be used to suppress the ambipolar effect. Based on this method, a Si TFET device with a symmetrical tri-material-gate (TMG) structure is proposed. Two-dimensional numerical simulations demonstrated that the special band profile in this device can boost on-state performance, and it also suppresses the off-state current induced by the ambipolar effect. These unique advantages are maintained over a wide range of gate lengths and supply voltages. The BPM concept can serve as a guideline for improving the performance of nanoscale TFET devices.
Tuning the Energy Gap of SiCH3 Nanomaterials Under Elastic Strain
NASA Astrophysics Data System (ADS)
Ma, Shengqian; Li, Feng; Geng, Jiguo; Zhu, Mei; Li, Suyan; Han, Juguang
2018-05-01
SiCH3 nanomaterials have been studied using the density functional theory. When the nanosheets and nanoribbons (armchair and zigzag) are introduced, their energy gap is modulated under elastic strain and width. The results show that the band gap of SiCH3 nanomaterials can be easily tuned using elastic strains and widths. Surprisingly, the band gap can be modulated along two directions, namely, compressing and stretching. The band gap decreases when increasing stretching strain or decreasing compressing strain. In addition, the band gap decreases when increasing the nanoribbon width. For energy gap engineering, the band gap can be tuned by strains and widths. Therefore, the SiCH3 nanomaterials play important roles in potential applications for strain sensors, electronics, and optical electronics.
Magnetosphere-Ionosphere Energy Interchange in the Electron Diffuse Aurora
NASA Technical Reports Server (NTRS)
Khazanov, George V.; Glocer, Alex; Himwich, E. W.
2014-01-01
The diffuse aurora has recently been shown to be a major contributor of energy flux into the Earth's ionosphere. Therefore, a comprehensive theoretical analysis is required to understand its role in energy redistribution in the coupled ionosphere-magnetosphere system. In previous theoretical descriptions of precipitated magnetospheric electrons (E is approximately 1 keV), the major focus has been the ionization and excitation rates of the neutral atmosphere and the energy deposition rate to thermal ionospheric electrons. However, these precipitating electrons will also produce secondary electrons via impact ionization of the neutral atmosphere. This paper presents the solution of the Boltzman-Landau kinetic equation that uniformly describes the entire electron distribution function in the diffuse aurora, including the affiliated production of secondary electrons (E greater than 600 eV) and their ionosphere-magnetosphere coupling processes. In this article, we discuss for the first time how diffuse electron precipitation into the atmosphere and the associated secondary electron production participate in ionosphere-magnetosphere energy redistribution.
Inelastic electron injection in a water chain
Rizzi, Valerio; Todorov, Tchavdar N.; Kohanoff, Jorge J.
2017-01-01
Irradiation of biological matter triggers a cascade of secondary particles that interact with their surroundings, resulting in damage. Low-energy electrons are one of the main secondary species and electron-phonon interaction plays a fundamental role in their dynamics. We have developed a method to capture the electron-phonon inelastic energy exchange in real time and have used it to inject electrons into a simple system that models a biological environment, a water chain. We simulated both an incoming electron pulse and a steady stream of electrons and found that electrons with energies just outside bands of excited molecular states can enter the chain through phonon emission or absorption. Furthermore, this phonon-assisted dynamical behaviour shows great sensitivity to the vibrational temperature, highlighting a crucial controlling factor for the injection and propagation of electrons in water. PMID:28350013
Band alignment in atomically precise graphene nanoribbon junctions
NASA Astrophysics Data System (ADS)
Ma, Chuanxu; Liang, Liangbo; Hong, Kunlun; Li, An-Ping; Xiao, Zhongcan; Lu, Wenchang; Bernholc, Jerry
Building atomically precise graphene nanoribbon (GNR) heterojunctions down to molecular level opens a new realm to functional graphene-based devices. By employing a surface-assisted self-assembly process, we have synthesized heterojunctions of armchair GNRs (aGNR) with widths of seven, fourteen and twenty-one carbon atoms, denoted 7, 14 and 21-aGNR respectively. A combined study with scanning tunneling microscopy (STM) and density functional theory (DFT) allows the visualization of electronic band structures and energy level alignments at the heterojunctions with varying widths. A wide bandgap ( 2.6 eV) has been identified on semiconducting 7-aGNR, while the 14-aGNR appears nearly metallic and the 21-aGNR possesses a narrow bandgap. The spatially modulations of the energy bands are strongly confined at the heterojunctions within a width of about 2 nm. Clear band bending of about 0.4 eV and 0.1 eV are observed at the 7-14 and 14-21 aGNR heterojunctions, respectively. This research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility.
OPTIMAL ELECTRON ENERGIES FOR DRIVING CHROMOSPHERIC EVAPORATION IN SOLAR FLARES
DOE Office of Scientific and Technical Information (OSTI.GOV)
Reep, J. W.; Bradshaw, S. J.; Alexander, D., E-mail: jr665@cam.ac.uk, E-mail: stephen.bradshaw@rice.edu, E-mail: dalex@rice.edu
2015-08-01
In the standard model of solar flares, energy deposition by a beam of electrons drives strong chromospheric evaporation leading to a significantly denser corona and much brighter emission across the spectrum. Chromospheric evaporation was examined in great detail by Fisher et al., who described a distinction between two different regimes, termed explosive and gentle evaporation. In this work, we examine the importance of electron energy and stopping depths on the two regimes and on the atmospheric response. We find that with explosive evaporation, the atmospheric response does not depend strongly on electron energy. In the case of gentle evaporation, lowermore » energy electrons are significantly more efficient at heating the atmosphere and driving up-flows sooner than higher energy electrons. We also find that the threshold between explosive and gentle evaporation is not fixed at a given beam energy flux, but also depends strongly on the electron energy and duration of heating. Further, at low electron energies, a much weaker beam flux is required to drive explosive evaporation.« less