Science.gov

Sample records for electronic energy band

  1. Determining the band gap and mean kinetic energy of atoms from reflection electron energy loss spectra

    SciTech Connect

    Vos, M.; Marmitt, G. G.; Finkelstein, Y.; Moreh, R.

    2015-09-14

    Reflection electron energy loss spectra from some insulating materials (CaCO{sub 3}, Li{sub 2}CO{sub 3}, and SiO{sub 2}) taken at relatively high incoming electron energies (5–40 keV) are analyzed. Here, one is bulk sensitive and a well-defined onset of inelastic excitations is observed from which one can infer the value of the band gap. An estimate of the band gap was obtained by fitting the spectra with a procedure that includes the recoil shift and recoil broadening affecting these measurements. The width of the elastic peak is directly connected to the mean kinetic energy of the atom in the material (Doppler broadening). The experimentally obtained mean kinetic energies of the O, C, Li, Ca, and Si atoms are compared with the calculated ones, and good agreement is found, especially if the effect of multiple scattering is taken into account. It is demonstrated experimentally that the onset of the inelastic excitation is also affected by Doppler broadening. Aided by this understanding, we can obtain a good fit of the elastic peak and the onset of inelastic excitations. For SiO{sub 2}, good agreement is obtained with the well-established value of the band gap (8.9 eV) only if it is assumed that the intensity near the edge scales as (E − E{sub gap}){sup 1.5}. For CaCO{sub 3}, the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li{sub 2}CO{sub 3} (7.5 eV) is the first experimental estimate.

  2. Vanishing electronic energy loss of very slow light ions in insulators with large band gaps.

    PubMed

    Markin, S N; Primetzhofer, D; Bauer, P

    2009-09-11

    Electronic energy loss of light ions in nanometer films of materials with large band gaps has been studied for very low velocities. For LiF, a threshold velocity is observed at 0.1 a.u. (250 eV/u), below which the ions move without transferring energy to the electronic system. For KCl, a lower (extrapolated) threshold velocity is found, identical for H and He ions. For SiO2, no clear velocity threshold is observed for He particles. For protons and deuterons, electronic stopping is found to perfectly fulfill velocity scaling, as expected for binary ion-electron interaction. PMID:19792368

  3. Vanishing Electronic Energy Loss of Very Slow Light Ions in Insulators with Large Band Gaps

    SciTech Connect

    Markin, S. N.; Primetzhofer, D.; Bauer, P.

    2009-09-11

    Electronic energy loss of light ions in nanometer films of materials with large band gaps has been studied for very low velocities. For LiF, a threshold velocity is observed at 0.1 a.u. (250 eV/u), below which the ions move without transferring energy to the electronic system. For KCl, a lower (extrapolated) threshold velocity is found, identical for H and He ions. For SiO{sub 2}, no clear velocity threshold is observed for He particles. For protons and deuterons, electronic stopping is found to perfectly fulfill velocity scaling, as expected for binary ion-electron interaction.

  4. Tunable electronic band structures and zero-energy modes of heterosubstrate-induced graphene superlattices

    NASA Astrophysics Data System (ADS)

    Fan, Xiong; Huang, Wenjun; Ma, Tianxing; Wang, Li-Gang

    2016-04-01

    We propose a tunable electronic band gap and zero-energy modes in periodic heterosubstrate-induced graphene superlattices. Interestingly, there is an approximate linear relation between the band gap and the proportion of an inhomogeneous substrate (i.e., percentages of different components) in the proposed superlattice, and the effect of structural disorder on the relation is discussed. In an inhomogeneous substrate with equal widths, zero-energy states emerge in the form of Dirac points by using asymmetric potentials, and the positions of Dirac points are addressed analytically. Further, the Dirac point exists at k =0 only for specific potentials; every time it appears, the group velocity vanishes in the ky direction, and the resonance occurs. For general cases of an inhomogeneous substrate with unequal widths, part of the zero-energy states are described analytically, and differently, they are not always Dirac points. Our prediction may be realized on a heterosubstrate such as SiO2/BN .

  5. Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes

    DOE PAGESBeta

    Bhattacharjee, Anirban; Chavarot-Kerlidou, Murielle; Dempsey, Jillian L.; Gray, Harry B.; Fujita, Etsuko; Muckerman, James T.; Fontecave, Marc; Artero, Vincent; Arantes, Guilherme M.; Field, Martin J.

    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.

  6. Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes

    SciTech Connect

    Bhattacharjee, Anirban; Chavarot-Kerlidou, Murielle; Dempsey, Jillian L.; Gray, Harry B.; Fujita, Etsuko; Muckerman, James T.; Fontecave, Marc; Artero, Vincent; Arantes, Guilherme M.; Field, Martin J.

    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.

  7. Theoretical Modeling of Low Energy Electronic Absorption Bands in Reduced Cobaloximes

    PubMed Central

    Bhattacharjee, Anirban; Chavarot-Kerlidou, Murielle; Dempsey, Jillian L.; Gray, Harry B.; Fujita, Etsuko; Muckerman, James T.; Fontecave, Marc; Artero, Vincent; Arantes, Guilherme M.; Field, Martin J.

    2015-01-01

    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. PMID:25113847

  8. 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.

  9. Energy band alignment and electronic states of amorphous carbon surfaces in vacuo and in aqueous environment

    NASA Astrophysics Data System (ADS)

    Caro, Miguel A.; Määttä, Jukka; Lopez-Acevedo, Olga; Laurila, Tomi

    2015-01-01

    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. Our explicit calculation shows that, both in vacuo and in aqueous environment, the a-C electronic states available in the region comprised between the H2/H2O and O2/H2O levels of water correspond to both occupied and unoccupied states within the a-C pseudogap region. These are localized states associated to sp2 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.

  10. Energy band alignment and electronic states of amorphous carbon surfaces in vacuo and in aqueous environment

    SciTech Connect

    Caro, Miguel A.; Määttä, Jukka; Lopez-Acevedo, Olga; Laurila, Tomi

    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. Our 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.

  11. Band gap and defect states of MgO thin films investigated using reflection electron energy loss spectroscopy

    SciTech Connect

    Heo, Sung; Cho, Eunseog; Lee, Hyung-Ik; Park, Gyeong Su; Kang, Hee Jae; Nagatomi, T.; Choi, Pyungho; Choi, Byoung-Deog

    2015-07-15

    The band gap and defect states of MgO thin films were investigated by using reflection electron energy loss spectroscopy (REELS) and high-energy resolution REELS (HR-REELS). HR-REELS with a primary electron energy of 0.3 keV revealed that the surface F center (FS) energy was located at approximately 4.2 eV above the valence band maximum (VBM) and the surface band gap width (E{sub g}{sup S}) was approximately 6.3 eV. The bulk F center (F{sub B}) energy was located approximately 4.9 eV above the VBM and the bulk band gap width was about 7.8 eV, when measured by REELS with 3 keV primary electrons. From a first-principles calculation, we confirmed that the 4.2 eV and 4.9 eV peaks were F{sub S} and F{sub B}, induced by oxygen vacancies. We also experimentally demonstrated that the HR-REELS peak height increases with increasing number of oxygen vacancies. Finally, we calculated the secondary electron emission yields (γ) for various noble gases. He and Ne were not influenced by the defect states owing to their higher ionization energies, but Ar, Kr, and Xe exhibited a stronger dependence on the defect states owing to their small ionization energies.

  12. Quest for band renormalization and self-energy in correlated f-electron systems

    SciTech Connect

    Durakiewicx, Tomasz

    2009-01-01

    Coexisting energy scales are observed in f-electron materials. Information about some of the low-energy scales is imprinted in the electron self-energy which can be measured by angle-resolved photoemission (ARPES). Such measurements in d-electron materials over the last decade were based on high energy- and momentum-resolution ARPES techniques used to extract the self-energy information from measured spectra. Simultaneously, many-body theoretical approaches have been developed to find a link between self-energy and many-body interactions. Here we show the transcription of such methods from d-electrons to f-electrons by presenting the first example of low energy scales in f-electron material USb{sub 2}, measured with synchrotron-based ARPES. Proposed approach will help in answering the fundamental questions about the complex nature of the heavy fermion state.

  13. Complete description of ionization energy and electron affinity in organic solids: Determining contributions from electronic polarization, energy band dispersion, and molecular orientation

    NASA Astrophysics Data System (ADS)

    Yoshida, Hiroyuki; Yamada, Kazuto; Tsutsumi, Jun'ya; Sato, Naoki

    2015-08-01

    Ionization energy and electron affinity in organic solids are understood in terms of a single molecule perturbed by solid-state effects such as polarization energy, band dispersion, and molecular orientation as primary factors. However, no work has been done to determine the individual contributions experimentally. In this work, the electron affinities of thin films of pentacene and perfluoropentacene with different molecular orientations are determined to a precision of 0.1 eV using low-energy inverse photoemission spectroscopy. Based on the precisely determined electron affinities in the solid state together with the corresponding data of the ionization energies and other energy parameters, we quantitatively evaluate the contribution of these effects. It turns out that the bandwidth as well as the polarization energy contributes to the ionization energy and electron affinity in the solid state while the effect of the surface dipole is at most a few eV and does not vary with the molecular orientation. As a result, we conclude that the molecular orientation dependence of the ionization energy and electron affinity of organic solids originates from the orientation-dependent polarization energy in the film.

  14. 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.

  15. Isolated energy level in the band gap of Yb2Si2O7 identified by electron energy-loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Ogawa, Takafumi; Kobayashi, Shunsuke; Wada, Masashi; Fisher, Craig A. J.; Kuwabara, Akihide; Kato, Takeharu; Yoshiya, Masato; Kitaoka, Satoshi; Moriwake, Hiroki

    2016-05-01

    We report the detection of an isolated energy level in the band gap of crystalline Yb2Si2O7 in the low-energy-loss region of its electron energy-loss (EEL) spectrum, obtained using a monochromated scanning transmission electron microscope. The experimental results are corroborated by first-principles calculations of the theoretical EEL spectrum. The calculations reveal that unoccupied Yb 4 f orbitals constitute an isolated energy level about 1 eV below the conduction band minimum (CBM), resulting in a terrace about 1 eV wide at the band edge of the EEL spectrum. In the case of Yb2O3 , no band edge terrace is present because the unoccupied f level lies just below the CBM. We also examined optical absorption properties of Yb2Si2O7 using UV-vis diffuse reflectance spectroscopy, which shows that the isolated energy level could not be detected in the band edge of the obtained absorbance spectrum. These findings demonstrate the utility of low-loss EEL spectroscopy with high energy resolution for probing semilocalized electronic features.

  16. First-principles determination of band-to-band electronic transition energies in cubic and hexagonal AlGaInN alloys

    NASA Astrophysics Data System (ADS)

    Freitas, F. L.; Marques, M.; Teles, L. K.

    2016-08-01

    We provide approximate quasiparticle-corrected band gap energies for quaternary cubic and hexagonal AlxGayIn1-x-yN semiconductor alloys, employing a cluster expansion method to account for the inherent statistical disorder of the system. Calculated values are compared with photoluminescence measurements and discussed within the currently accepted model of emission in these materials by carrier localization. It is shown that bowing parameters are larger in the cubic phase, while the range of band gap variation is bigger in the hexagonal one. Experimentally determined transition energies are mostly consistent with band-to-band excitations.

  17. Cyclotron side band emissions from magnetospheric electrons

    NASA Technical Reports Server (NTRS)

    Maeda, K.

    1975-01-01

    Very low frequency emissions with subharmonic cyclotron frequency from magnetospheric electrons were detected by the S(3)-A satellite (Explorer 45) whose orbit is close to the magnetic equatorial plane where the wave-particle interaction is most efficient. These emissions were observed during the main phase of a geomagnetic storm in the nightside of the magnetosphere outside of the plasmasphere. During the event of these side-band emissions, the pitch angle distributions of high energy electrons (greater than 50 keV) and of energetic protons (greater than 100 keV) showed remarkable changes with time, whereas those of low energy electrons and protons remained approximately isotropic. In this type of event, emissions consist essentially of two bands, the one below the equatorial electron gyrofrequency, and the other above. The emissions below are whistler mode, and the emissions above are electrostatic mode.

  18. Calculation of the Energy-Band Structure of the Kronig-Penney Model Using the Nearly-Free and Tightly-Bound-Electron Approximations

    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)

  19. A shock-tube determination of the CN ground state dissociation energy and electronic transition moments for the CN violet and red band systems

    NASA Technical Reports Server (NTRS)

    Arnold, J. O.; Nicholls, R. W.

    1973-01-01

    The CN ground state dissociation energy and the sum of squares of the electronic transition moments of the CN violet bands have been simultaneously determined from spectral emission measurements behind incident shock waves. The unshocked test gases were composed of various CO2-CO-N2-Ar mixtures, and the temperatures behind the incident shocks ranged from 3500 to 8000 K. The variation of the electronic transition moment with internuclear separation was found to be small for both the CN violet and red band systems.

  20. Engineering the Electronic Band Structure for Multiband Solar Cells

    SciTech Connect

    Lopez, N.; Reichertz, L.A.; Yu, K.M.; Campman, K.; Walukiewicz, W.

    2010-07-12

    Using the unique features of the electronic band structure of GaNxAs1-x alloys, we have designed, fabricated and tested a multiband photovoltaic device. The device demonstrates an optical activity of three energy bands that absorb, and convert into electrical current, the crucial part of the solar spectrum. The performance of the device and measurements of electroluminescence, quantum efficiency and photomodulated reflectivity are analyzed in terms of the Band Anticrossing model of the electronic structure of highly mismatched alloys. The results demonstrate the feasibility of using highly mismatched alloys to engineer the semiconductor energy band structure for specific device applications.

  1. Banded Electron Structure Formation in the Inner Magnetosphere

    NASA Technical Reports Server (NTRS)

    Liemohn, M. W.; Khazanov, G. V.

    1997-01-01

    Banded electron structures in energy-time spectrograms have been observed in the inner magnetosphere concurrent with a sudden relaxation of geomagnetic activity. In this study, the formation of these banded structures is considered with a global, bounce-averaged model of electron transport, and it is concluded that this structure is a natural occurrence when plasma sheet electrons are captured on closed drift paths near the Earth. These bands do not appear unless there is capture of plasma sheet electrons; convection along open drift paths making open pass around the Earth do not have time to develop this feature. The separation of high-energy bands from the injection population due to the preferential advection of the gradient-curvature drift creates spikes in the energy distribution, which overlap to form a series of bands in the energy spectrograms. The lowest band is the bulk of the injected population in the sub-key energy range. Using the Kp history for an observed banded structure event, a cloud of plasma sheet electrons is captured and the development of their distribution function is examined and discussed.

  2. Self-consistent energy bands in aluminum and electronic surface states and resonances on the (001) surface

    NASA Astrophysics Data System (ADS)

    Seel, M.

    1983-07-01

    The band structure of aluminum has been calculated self-consistently with the use of the Kohn-Sham-Gaspar local exchange potential and the linear combination of Gaussian orbitals method. The resulting band structure, using a basis set of 28 contracted Gaussian-type orbitals, is in excellent agreement with the previous work of Singhal and Callaway in which a basis set of 60 uncontracted Gaussian functions was used. After projection of the bulk bands onto the two-dimensional (001) surface Brillouin zone, surface states and resonances have been calculated along the Δ¯ line with the use of the Green's-function formalism. At point Γ¯, the surface state is located 2.92 eV below EF, in excellent agreement with the experimental result, 2.8+/-0.2 eV below EF. In addition, a resonance is found 0.7 eV below EF with a half-width of 0.4 eV, hitherto interpreted only as Fermi edge intensity. From the midpoint of the Δ¯ axis moving onward up to the Fermi energy, the observed main peak is attributed to surface resonances.

  3. Optical constants and related electronic energy bands of lithium triborate crystal in the 6{endash}12-eV region

    SciTech Connect

    Chen, T.; Tao, R.; Rife, J.C.; Hunter, W.R.

    1998-01-01

    Reflectance of lithium triborate crystal in the 6{endash}12-eV region is measured with synchrotron radiation, and the principal values of optical constants are derived. Six absorption peaks are found in both X- and Y-polarized spectra. Among them the five transitions of the Y-polarized peaks and three of the X-polarized peaks are identified. The measurement suggests that the energy of the lowest conducting band 4A{sub 2} is 7.3 eV rather than 7.57 eV, as previously reported. {copyright} 1998 Optical Society of America

  4. Density dependence of the conduction-band energy {ital V}{sub 0} of excess electrons in fluid xenon

    SciTech Connect

    Frongillo, Y.; Plenkiewicz, B.; Jay-Gerin, J.

    1996-05-01

    The ground-state energy {ital V}{sub 0} (relative to vacuum) of quasifree excess electrons in fluid xenon is calculated as a function of fluid density {ital n}. The calculations are performed within the framework of the Wigner-Seitz mean-field approximation for nonpolar fluids, using an accurate atomic pseudopotential to model the excess electron-xenon interaction. The calculated values of {ital V}{sub 0}({ital n}) are compared to experimental data and with other theoretical results. {copyright} {ital 1996 The American Physical Society.}

  5. Probing optical band gaps at the nanoscale in NiFe₂O₄ and CoFe₂O₄ epitaxial films by high resolution electron energy loss spectroscopy

    SciTech Connect

    Dileep, K.; Loukya, B.; Datta, R.; Pachauri, N.; Gupta, A.

    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 from 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.

  6. Theoretical study of energy states of two-dimensional electron gas in pseudomorphically strained InAs HEMTs taking into account the non-parabolicity of the conduction band

    SciTech Connect

    Nishio, Yui; Yamaguchi, Satoshi; Yamazaki, Youichi; Watanabe, Akira; Tange, Takahiro; Iida, Tsutomu; Takanashi, Yoshifumi

    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.

  7. Evidence for Temperature-Dependent Electron Band Dispersion in Pentacene

    SciTech Connect

    Koch,N.; Vollmer, A.; Salzmann, I.; Nickel, B.; Weiss, H.; Rabe, J.

    2006-01-01

    Evidence for temperature-dependent electron band dispersion in a pentacene thin film polymorph on graphite is provided by angle- and energy-dependent ultraviolet photoelectron spectroscopy. The bands derived from the highest occupied molecular orbital exhibit dispersion of {approx}190 meV at room temperature, and {approx}240 meV at 120 K. Intermolecular electronic coupling in pentacene thin films is thus confirmed to be dependent on temperature and possibly crystal structure, as suggested by additional infrared absorption measurements.

  8. Theoretical study on electronic structure of bathocuproine: Renormalization of the band gap in the crystalline state and the large exciton binding energy

    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.

  9. Electron energies in metals

    SciTech Connect

    Mahan, G.D. Tennessee Univ., Knoxville, TN . Dept. of Physics and Astronomy)

    1991-07-10

    The modern era of electron-electron interactions began a decade ago. Plummer's group initiated a program of using angular resolved photoemission to examine the band structure of the simple metals. Beginning with aluminum, and carrying on to sodium and potassium, they always found that the occupied energy bands were much narrower than expected. For example, the compressed energy bands for metallic potassium suggest a band effective mass of m* = 1.33m{sub e}. This should be compared to the band mass found from optical conductivity m*/m{sub e} = 1.01 {plus minus} 0.01. The discrepancy between these results is startling. It was this great difference which started my group doing calculations. Our program was two-fold. On one hand, we reanalyzed the experimental data, in order to see if Plummer's result was an experimental artifact. On the other hand, we completely redid the electron-electron self-energy calculations for simple metals, using the most modern choices of local-field corrections and vertex corrections. Our results will be reported in these lectures. They can be summarized as following: Our calculations give the same effective masses as the older calculations, so the theory is relatively unchanged; Our analysis of the experiments suggests that the recent measurements of band narrowing are an experimental artifact. 38 refs., 9 figs.

  10. Energy ranges and pitch angles of outer radiation belt electrons depleted by an intense dayside hydrogen band EMIC wave event on February 23, 2014

    NASA Astrophysics Data System (ADS)

    Engebretson, M. J.; Posch, J. L.; Huang, C. L.; Kanekal, S. G.; Fok, M. C. H.; Rodger, C. J.; Smith, C. W.; Spence, H. E.; Baker, D. N.; Kletzing, C.; Wygant, J. R.

    2015-12-01

    Although most studies of the effect of EMIC waves on relativistic electrons have focused on wave events in the afternoon sector in the outer plasmasphere or plume region, strong magnetospheric compressions provide an additional stimulus for EMIC wave generation across a large range of local times and L shells. We present here observations of the effects of an intense, long-duration hydrogen band EMIC wave event on February 23, 2014 that was stimulated by a gradual 4-hour rise and subsequent sharp increases in solar wind pressure. Large-amplitude linearly polarized hydrogen band EMIC waves (up to 25 nT p-p) that included triggered emissions appeared for over 4 hours at both Van Allen Probes while these spacecraft were outside the plasmapause, in a region with densities ~5-20 cm-3, as they passed near apogee from late morning through local noon. Observations of radiation belt electrons by the REPT and MagEIS instruments on these spacecraft showed that these waves caused significant depletions of more field-aligned electrons at ultrarelativistic energies from 5.2 MeV down to ~2 MeV, and some depletions at energies down to below 1 MeV as well.

  11. Toward Revealing the Critical Role of Perovskite Coverage in Highly Efficient Electron-Transport Layer-Free Perovskite Solar Cells: An Energy Band and Equivalent Circuit Model Perspective.

    PubMed

    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%. PMID:27020395

  12. Energy bands in some transition metals

    NASA Astrophysics Data System (ADS)

    Laurent, D. G.

    1981-08-01

    Self consistent linear combination of Gaussian orbitals energy band calculations were performed for the two paramagnetic 3d transition metals, chromium and vanadium. The energy bands densities of states and Fermi surfaces were obtained using the two most popular local exchange correlation potentials (Kohn-Sham-Gaspar and von Barth-Hedin) for chromium and the Kohn-Sham-Gaspar potential alone for vanadium. A comparison was made with the available experimental data. New interpretations for some of the neutron scattering data are made in the chromium case. Results are also presented for the Compton profiles and optical conductivities. These correlate well with the experiments if appropriate angular averages (for the Compton profile) and lifetime effcts (for the optical conductivity) are included. The electron energy loss spectrum, computed over the range 0-6.5 eV agreed well with experiment.

  13. Electronic band structure of magnetic bilayer graphene superlattices

    SciTech Connect

    Pham, C. Huy; Nguyen, T. Thuong

    2014-09-28

    Electronic band structure of the bilayer graphene superlattices with δ-function magnetic barriers and zero average magnetic flux is studied within the four-band continuum model, using the transfer matrix method. The periodic magnetic potential effects on the zero-energy touching point between the lowest conduction and the highest valence minibands of pristine bilayer graphene are exactly analyzed. Magnetic potential is shown also to generate the finite-energy touching points between higher minibands at the edges of Brillouin zone. The positions of these points and the related dispersions are determined in the case of symmetric potentials.

  14. Band-Gap Widening at the Cu(In,Ga)(S,Se)2 Surface: A Novel Determination Approach Using Reflection Electron Energy Loss Spectroscopy.

    PubMed

    Hauschild, Dirk; Handick, Evelyn; Göhl-Gusenleitner, Sina; Meyer, Frank; Schwab, Holger; Benkert, Andreas; Pohlner, Stephan; Palm, Jörg; Tougaard, Sven; Heske, Clemens; Weinhardt, Lothar; Reinert, Friedrich

    2016-08-17

    Using reflection electron energy loss spectroscopy (REELS), we have investigated the optical properties at the surface of a chalcopyrite-based Cu(In,Ga)(S,Se)2 (CIGSSe) thin-film solar cell absorber, as well as an indium sulfide (InxSy) buffer layer before and after annealing. By fitting the characteristic inelastic scattering cross-section λK(E) to cross sections evaluated by the QUEELS-ε(k,ω)-REELS software package, we determine the surface dielectric function and optical properties of these samples. A comparison of the optical values at the surface of the InxSy film with bulk ellipsometry measurements indicates a good agreement between bulk- and surface-related optical properties. In contrast, the properties of the CIGSSe surface differ significantly from the bulk. In particular, a larger (surface) band gap than for bulk-sensitive measurements is observed, providing a complementary and independent confirmation of earlier photoelectron spectroscopy results. Finally, we derive the inelastic mean free path λ for electrons in InxSy, annealed InxSy, and CIGSSe at a kinetic energy of 1000 eV. PMID:27463021

  15. W-band free-electron masers

    SciTech Connect

    Freund, H. P.; Jackson, R. H.; Danly, B. G.; Levush, B.

    1999-05-07

    Theoretical analyses of high power W-band (i.e., {approx_equal}94 GHz) free-electron maser amplifiers are presented for a helical wiggler/cylindrical waveguide configuration using the three-dimensional slow-time-scale ARACHNE simulation code [9]. The geometry treated by ARACHNE is that of an electron beam propagating through the cylindrical waveguide subject to a helical wiggler and an axial guide magnetic field. Two configurations are discussed. The first is the case of a reversed-guide field geometry where the guide field is oriented antiparallel to the helicity of the wiggler field. Using a 330 kV/20 A electron beam, efficiencies of the order of 7% are calculated with a bandwidth (FWHM) of 5 GHz. The second example employs a strong guide field of 20 kG oriented parallel to the helicity of the wiggler. Here, efficiencies of greater than 8% are possible with a FWHM bandwidth of 4.5 GHz using a 300 kV/20 A electron beam. A normalized emittance of 95 mm-mrad is assumed in both cases, and no beam losses are observed for either case. Both cases assume interaction with the fundamental TE{sub 11} mode, which has acceptably low losses in the W-band.

  16. Direct band gap measurement of Cu(In,Ga)(Se,S){sub 2} thin films using high-resolution reflection electron energy loss spectroscopy

    SciTech Connect

    Heo, Sung; Lee, Hyung-Ik; Park, Jong-Bong; Ko, Dong-Su; Chung, JaeGwan; Kim, KiHong; Kim, Seong Heon; Yun, Dong-Jin; Ham, YongNam; Park, Gyeong Su; Song, Taewon; Lee, Dongho Nam, Junggyu; Kang, Hee Jae; Choi, Pyung-Ho; Choi, Byoung-Deog

    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 respect 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.

  17. Analysis of energy states of two-dimensional electron gas in pseudomorphically strained InSb high-electron-mobility transistors taking into account the nonparabolicity of the conduction band

    NASA Astrophysics Data System (ADS)

    Nishio, Yui; Sato, Takato; Hirayama, Naomi; Iida, Tsutomu; Takanashi, Yoshifumi

    2016-08-01

    We propose a high electron mobility transistor with a pseudomorphically strained InSb channel (InSb-PHEMT) having an InSb composite channel layer in which the Al y In1‑ y Sb sub-channel layer is inserted between the InSb channel and the Al x In1‑ x Sb barrier layers to increase the conduction-band offset (ΔE C) at the heterointerface between the InSb channel and the Al x In1‑ x Sb barrier layers. The energy states for the proposed InSb-PHEMTs are calculated using our analytical method, taking account of the nonparabolicity of the conduction band. For the proposed InSb-PHEMTs, putting the sub-channel layers into the channel is found to be effective for obtaining a sufficiently large ΔE C (∼0.563 eV) to restrain electrons in the channel and increase the sheet concentration of two-dimensional electron gas to as high as 2.5 × 1012 cm‑2, which is comparable to that of InAs-PHEMTs. This also leads to a large transconductance of PHEMTs. In the proposed InSb-PHEMTs, electrons are strongly bound to the channel layer compared with InAs-PHEMTs, despite the effective mass at the conduction band (0.0139 m 0) of InSb being smaller than that of InAs and ΔE C for the InSb-PHEMTs being 25% smaller than that for the InAs-PHEMTs. This is because the bandgap energy of InSb is about one-half that of InAs, and hence, the nonparabolicity parameter of InSb is about twice as large as that of InAs.

  18. F-electron systems: Pushing band theory

    SciTech Connect

    Koelling, D.D.

    1990-08-01

    The f-electron orbitals have always been the incomplete atomic shell acting as a local moment weakly interacting with the remaining electronic structure'' in the minds of most people. So examining them using a band theory where one views them as itinerant once was -- and to some extent even today still is -- considered with some skepticism. Nonetheless, a very significant community has successfully utilized band theory as a probe of the electronic structure of the appropriate actinides and rare earths. Those people actually using the approach would be the first to declare that it is not the whole solution. Instead, one is pushing and even exceeding its limits of applicability. However, the appropriate procedure is to push the model consistently to its limits, patch where possible, and then look to see where discrepancies remain. I propose to offer a selected review of past developments (emphasizing the career to date of A. J. Freeman in this area), offer a list of interesting puzzles for the future, and then make some guesses as to the techniques one might want to use. 27 refs.

  19. Engineering flat electronic bands in quasiperiodic and fractal loop geometries

    NASA Astrophysics Data System (ADS)

    Nandy, Atanu; Chakrabarti, Arunava

    2015-11-01

    Exact construction of one electron eigenstates with flat, non-dispersive bands, and localized over clusters of various sizes is reported for a class of quasi-one-dimensional looped networks. Quasiperiodic Fibonacci and Berker fractal geometries are embedded in the arms of the loop threaded by a uniform magnetic flux. We work out an analytical scheme to unravel the localized single particle states pinned at various atomic sites or over clusters of them. The magnetic field is varied to control, in a subtle way, the extent of localization and the location of the flat band states in energy space. In addition to this we show that an appropriate tuning of the field can lead to a re-entrant behavior of the effective mass of the electron in a band, with a periodic flip in its sign.

  20. Analytical band Monte Carlo analysis of electron transport in silicene

    NASA Astrophysics Data System (ADS)

    Yeoh, K. H.; Ong, D. S.; Ooi, C. H. Raymond; Yong, T. K.; Lim, S. K.

    2016-06-01

    An analytical band Monte Carlo (AMC) with linear energy band dispersion has been developed to study the electron transport in suspended silicene and silicene on aluminium oxide (Al2O3) substrate. We have calibrated our model against the full band Monte Carlo (FMC) results by matching the velocity-field curve. Using this model, we discover that the collective effects of charge impurity scattering and surface optical phonon scattering can degrade the electron mobility down to about 400 cm2 V‑1 s‑1 and thereafter it is less sensitive to the changes of charge impurity in the substrate and surface optical phonon. We also found that further reduction of mobility to ∼100 cm2 V‑1 s‑1 as experimentally demonstrated by Tao et al (2015 Nat. Nanotechnol. 10 227) can only be explained by the renormalization of Fermi velocity due to interaction with Al2O3 substrate.

  1. Controlling the band gap energy of cluster-assembled materials.

    PubMed

    Mandal, Sukhendu; Reber, Arthur C; Qian, Meichun; Weiss, Paul S; Khanna, Shiv N; Sen, Ayusman

    2013-11-19

    Cluster-assembled materials combine the nanoscale size and composition-dependent properties of clusters, which have highly tunable magnetic and electronic properties useful for a great variety of potential technologies. To understand the emergent properties as clusters are assembled into hierarchical materials, we have synthesized 23 cluster-assembled materials composed of As7(3-)-based motifs and different countercations and measured their band gap energies. We found that the band gap energy varies from 1.09 to 2.21 eV. In addition, we have carried out first principles electronic structure studies to identify the physical mechanisms that enable control of the band gap edges of the cluster assemblies. The choice of counterion has a profound effect on the band gap energy in ionic cluster assemblies. The top of the valence band is localized on the arsenic cluster, while the conduction band edge is located on the alkali metal counterions. Changing the counterion changes the position of the conduction band edge, enabling control of the band gap energy. We can also vary the architecture of the ionic solid by incorporating cryptates as counterions, which provide charge but are separated from the clusters by bulky ligands. Higher dimensionality typically decreases the band gap energy through band broadening; however band gap energies increased upon moving from zero-dimensional (0D) to two-dimensional (2D) assemblies. This is because internal electric fields generated by the counterion preferentially stabilize the adjacent lone pair orbitals that mark the top of the valence band. Thus, the choice of the counterion can control the position of the conduction band edge of ionic cluster assemblies. In addition, the dimensionality of the solid via internal electric fields can control the valence band edge. Through covalently linking arsenic clusters into composite building blocks, we have also been able to tune the band gap energy. We used a theoretical description based on

  2. Shadow bands in models of correlated electrons

    SciTech Connect

    Moreo, A.; Haas, S.; Dagotto, E.

    1995-08-01

    A consequence of strong antiferromagnetic correlations in models of high-Tc cuprates is the appearance in photoemission (PES) calculations of considerable more weight above the Fermi momentum p{sub F} than expected for non-interacting electrons. This effect, qualitatively discussed by Kampf and Schrieffer under the name of {open_quotes}shadow bands{close_quotes}, is here quantitatively analyzed in the two dimensional Hubbard and t-J models using Monte Carlo and exact diagonalization techniques in the realistic strong coupling regime.

  3. Role of interface band structure on hot electron transport

    NASA Astrophysics Data System (ADS)

    Garramone, John J.

    Knowledge of electron transport through materials and interfaces is fundamentally and technologically important. For example, metal interconnects within integrated circuits suffer increasingly from electromigration and signal delay due to an increase in resistance from grain boundary and sidewall scattering since their dimensions are becoming shorter than the electron mean free path. Additionally, all semiconductor based devices require the transport of electrons through materials and interfaces where scattering and parallel momentum conservation are important. In this thesis, the inelastic and elastic scattering of hot electrons are studied in nanometer thick copper, silver and gold films deposited on silicon substrates. Hot electrons are electron with energy greater than kBT above the Fermi level (EF). This work was performed utilizing ballistic electron emission microscopy (BEEM) which is a three terminal scanning tunneling microscopy (STM) technique that measures the percentage of hot electrons transmitted across a Schottky barrier interface. Hot electron attenuation lengths of the metals were extracted by measuring the BEEM current as a function of metal overlayer thickness for both hot electron and hot hole injection at 80 K and under ultra high vacuum. The inelastic and elastic scattering lengths were extracted by fitting the energetic dependence of the measured attenuation lengths to a Fermi liquid based model. A sharp increase in the attenuation length is observed at low injection energies, just above the Schottky barrier height, only for metals on Si(001) substrates. In contrast, the attenuation length measured on Si(111) substrates shows a sharp decrease. These results indicate that interface band structure and parallel momentum conservation have significant impact upon the transport of hot electrons across non epitaxial metal-semiconductor interfaces. In addition, they help to separate effects upon hot electron transport that are inherent to the metal

  4. Electron-Phonon Renormalization of Electronic Band Structures of C Allotropes and BN Polymorphs

    NASA Astrophysics Data System (ADS)

    Tutchton, Roxanne M.; Marchbanks, Christopher; Wu, Zhigang

    The effect of lattice vibration on electronic band structures has been mostly neglected in first-principles calculations because the electron-phonon (e-ph) renormalization of quasi-particle energies is often small (< 100 meV). However, in certain materials, such as diamond, the electron-phonon coupling reduces the band gap by nearly 0.5 eV, which is comparable to the many-body corrections of the electronic band structures calculated using the density functional theory (DFT). In this work, we compared two implementations of the Allen-Heine-Cardona theory in the EPW code and the ABINIT package respectively. Our computations of Si and diamond demonstrate that the ABINIT implementation converges much faster. Using this method, the e-ph renormalizations of electronic structures of three C allotropes (diamond, graphite, graphene) and four BN polymorphs (zincblend, wurtzite, mono-layer, and layered-hexagonal) were calculated. Our results suggest that (1) all of the zero-point renormalizations of band gaps in these materials, except for graphene, are larger than 100 meV, and (2) there are large variations in e-ph renormalization of band gaps due to differences in crystal structure. This work was supported by a U.S. DOE Early Career Award (Grant No. DE-SC0006433). Computations were carried out at the Golden Energy Computing Organization at CSM and the National Energy Research Scientific Computing Center (NERSC).

  5. Cyclotron side-band emissions from ring-current electrons

    NASA Technical Reports Server (NTRS)

    Maeda, K.

    1976-01-01

    The paper examines temporal variations in electron energy spectra and pitch-angle distributions during a VLF-emission event observed by Explorer 45 in the main phase of a magnetic storm. It is noted that the observed event occurred outside the plasmasphere on the night side of the magnetosphere and that the dusk-side plasmapause had a double structure during the event. It is found that the VLF emissions consisted of two frequency bands, corresponding to the whistler and electrostatic modes, and that there was a sharp band of 'missing emissions' along frequencies equal to half the equatorial electron gyrofrequency. A peculiar pitch-angle distribution for high-energy electrons (50 to 350 keV) is noted. It is concluded that the VLF-producing particles were enhanced low-energy (about 5 keV) ring-current electrons which penetrated into the night side of the magnetosphere from the magnetotail plasma sheet and which drifted eastward after encountering the steep gradient of the geomagnetic field.

  6. Electronic band gaps and transport in Cantor graphene superlattices

    NASA Astrophysics Data System (ADS)

    Xu, Yi; He, Ying; Yang, Yanfang; Zhang, Huifang

    2015-04-01

    The electronic band gap and transport in Cantor graphene superlattices are investigated theoretically. It is found that such fractal structure can possess an unusual Dirac point located at the energy corresponding to the zero-averaged wave number (zero- k ‾) . The location of the Dirac point shifts to lower energy with the increase of order number. The zero- k ‾ gap is robust against the lattice constants and less sensitive to the incidence angle. Moreover, multi-Dirac-points may appear by adjusting the lattice constants and the order, and an expression for their location is derived. The control of electron transport in such fractal structure may lead to potential applications in graphene-based electronic devices.

  7. Unusual Changes in Electronic Band-Edge Energies of the Nanostructured Transparent n-Type Semiconductor Zr-Doped Anatase TiO2 (Ti1-xZrxO2; x < 0.3).

    PubMed

    Mieritz, Daniel G; Renaud, Adèle; Seo, Dong-Kyun

    2016-07-01

    By the establishment of highly controllable synthetic routes, electronic band-edge energies of the n-type transparent semiconductor Zr-doped anatase TiO2 have been studied holistically for the first time up to 30 atom % Zr, employing powder X-ray diffraction, scanning electron microscopy, transmission electron microscopy, nitrogen gas sorption measurements, UV/vis spectroscopies, and Mott-Schottky measurements. The materials were produced through a sol-gel synthetic procedure that ensures good compositional homogeneity of the materials, while introducing nanoporosity in the structure, by achieving a mild calcination condition. Vegard's law was discovered among the homogeneous samples, and correlations were established between the chemical compositions and optical and electronic properties of the materials. Up to 20% Zr doping, the optical energy gap increases to 3.29 eV (vs 3.19 eV for TiO2), and the absolute conduction band-edge energy increases to -3.90 eV (vs -4.14 eV). The energy changes of the conduction band edge are more drastic than what is expected from the average electronegativities of the compounds, which may be due to the unnatural coordination environment around Zr in the anatase phase. PMID:27332108

  8. Density of States for Warped Energy Bands

    PubMed Central

    Mecholsky, Nicholas A.; Resca, Lorenzo; Pegg, Ian L.; Fornari, Marco

    2016-01-01

    Warping of energy bands can affect the density of states (DOS) in ways that can be large or subtle. Despite their potential for significant practical impacts on materials properties, these effects have not been rigorously demonstrated previously. Here we rectify this using an angular effective mass formalism that we have developed. To clarify the often confusing terminology in this field, “band warping” is precisely defined as pertaining to any multivariate energy function E(k) that does not admit a second-order differential at an isolated critical point in k-space, which we clearly distinguish from band non-parabolicity. We further describe band “corrugation” as a qualitative form of band warping that increasingly deviates from being twice differentiable at an isolated critical point. These features affect the density-of-states and other parameters ascribed to band warping in various ways. We demonstrate these effects, providing explicit calculations of DOS and their effective masses for warped energy dispersions originally derived by Kittel and others. Other physical and mathematical examples are provided to demonstrate fundamental distinctions that must be drawn between DOS contributions that originate from band warping and contributions that derive from band non-parabolicity. For some non-degenerate bands in thermoelectric materials, this may have profound consequences of practical interest. PMID:26905029

  9. Density of States for Warped Energy Bands

    NASA Astrophysics Data System (ADS)

    Mecholsky, Nicholas A.; Resca, Lorenzo; Pegg, Ian L.; Fornari, Marco

    2016-02-01

    Warping of energy bands can affect the density of states (DOS) in ways that can be large or subtle. Despite their potential for significant practical impacts on materials properties, these effects have not been rigorously demonstrated previously. Here we rectify this using an angular effective mass formalism that we have developed. To clarify the often confusing terminology in this field, “band warping” is precisely defined as pertaining to any multivariate energy function E(k) that does not admit a second-order differential at an isolated critical point in k-space, which we clearly distinguish from band non-parabolicity. We further describe band “corrugation” as a qualitative form of band warping that increasingly deviates from being twice differentiable at an isolated critical point. These features affect the density-of-states and other parameters ascribed to band warping in various ways. We demonstrate these effects, providing explicit calculations of DOS and their effective masses for warped energy dispersions originally derived by Kittel and others. Other physical and mathematical examples are provided to demonstrate fundamental distinctions that must be drawn between DOS contributions that originate from band warping and contributions that derive from band non-parabolicity. For some non-degenerate bands in thermoelectric materials, this may have profound consequences of practical interest.

  10. Observation of mini-band formation in the ground and high-energy electronic states of super-lattice solar cells

    NASA Astrophysics Data System (ADS)

    Usuki, Takanori; Matsuochi, Kouki; Nakamura, Tsubasa; Toprasertpong, Kasidit; Fukuyama, Atsuhiko; Sugiyama, Masakazu; Nakano, Yoshiaki; Ikari, Tetsuo

    2016-03-01

    Multiple Quantum wells (MQWs) have been studied as one promising material for high-efficiency nextgeneration solar cells. However, a portion of photo-excited carriers recombine in MQWs, resulting in the degradation of cell performance. Super-lattice (SL) structures, where quantum states in neighboring quantum wells strongly couple with each other, have been proposed for the carrier collection improvement via the tunneling transport through mini-bands. Therefore, it is important to characterize mini-band formation in various types of SL structures. We examined p-i-n GaAs-based solar cells whose i layers contain 20 stacks of InGaAs/GaAsP MQW structures with 2.1-nm GaAsP barriers (thin-barrier cell), with 2.1-nm barriers and 3-nm GaAs interlayers in between GaAsP barriers and InGaAs wells (stepbarrier cell), and with 7.8-nm barriers (thick-barrier cell). We investigated the optical absorption spectra of the SL solar cells using piezoelectric photo-thermal (PPT) spectroscopy. In the thick-barrier cell, one exciton peak was observed near the absorption edge of MQWs. On the other hand, we confirmed a split of the exciton peak for the thin-barrier SL, suggesting the formation of mini-band. Moreover, in the step-barrier cell, the mini-band at the ground state disappears since thick GaAs interlayers isolate each quantum-well ground state and, instead, the mini-band formation of highenergy states could be observed. By estimating from the energy-level calculation, this is attributed to the mini-band formation of light-hole states. This can well explain the improvement of carrier collection efficiency (CCE) of the thinbarrier and the step-barrier cells compared with the thick-barrier cell.

  11. Layer specific optical band gap measurement at nanoscale in MoS2 and ReS2 van der Waals compounds by high resolution electron energy loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Dileep, K.; Sahu, R.; Sarkar, Sumanta; Peter, Sebastian C.; Datta, R.

    2016-03-01

    Layer specific direct measurement of optical band gaps of two important van der Waals compounds, MoS2 and ReS2, is performed at nanoscale by high resolution electron energy loss spectroscopy. For monolayer MoS2, 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 MoS2. For ReS2, the band gap is direct, and a value of 1.52 and 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 ReS2 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.

  12. Tuning the electronic band gap of graphene by oxidation

    SciTech Connect

    Dabhi, Shweta D.; Jha, Prafulla K.

    2015-06-24

    Using plane wave pseudo potential density functional theory, we studied the electronic properties of graphene with different C:O ratio. In this work, we discussed the changes that occur in electronic band structure of graphene functionalized with different amount of epoxy group. Electronic band gap depends on C:O ratio in graphene oxide containing epoxy group. The present work will have its implication for making devices with tunable electronic properties by oxidizing graphene.

  13. Electronic Band Engineering of Epitaxial Graphene by Atomic Intercalation

    NASA Astrophysics Data System (ADS)

    Jayasekera, Thushari; Sandin, Andreas; Xu, Shu; Wheeler, Virginia; Gaskill, D. K.; Rowe, J. E.; Kim, K. W.; Dougherty, Daniel B.; Buongiorno Nardelli, M.

    2012-02-01

    Using calculations from first principles, we have investigated possible ways of engineering the electronic band structure of epitaxial graphene on SiC. In particular, intercalation of different atomic species, such as Hydrogen, Fluorine, Sodium, Germanium, Carbon and Silicon is shown to modify and tune the interface electronic properties and band alignments. Our results suggest that intercalation in graphene is quite different from that in graphite, and could provide a fundamentally new way to achieve electronic control in graphene electronics.

  14. Electronic Band Gap of SrSe at High Pressure

    SciTech Connect

    Atkinson,T.; Chynoweth, K.; Cervantes, P.

    2006-01-01

    The electronic band gap of SrSe, in the CsCl-stuctured phase, was measured to 42 GPa via optical absorption studies. The indirect electronic band gap was found to close monotonically with pressure for the range of pressures studied. The change in band gap with respect to pressure, dE{sub gap}/dP, was determined to be -6.1(5)x10{sup -3} eV/GPa. By extrapolation of our line fit, we estimate band gap closure to occur at 180(20) GPa.

  15. The electronic structure of heavy fermions: Narrow temperature independent bands

    SciTech Connect

    Arko, A.J.; Joyce, J.J.; Smith, J.L.; Andrews, A.B.

    1996-08-01

    The electronic structure of both Ce and U heavy fermions appears to consist of extremely narrow temperature independent bands. There is no evidence from photoemission for a collective phenomenon normally referred to as the Kondo resonance. In uranium compounds a small dispersion of the bands is easily measurable.

  16. Global Kinetic Modeling of Banded Electron Structures in the Plasmasphere

    NASA Technical Reports Server (NTRS)

    Liemohn, M. W.; Khazanov, G. V.

    1997-01-01

    Significant fluxes of 10 eV to 30 keV electrons have been detected in the plasmasphere, appearing as banded structures in energy with broad spatial extents and slowly evolving over several days. It is thought that these populations are decaying plasma sheet electrons injected into the corotating region of near-Earth space. This capture can occur when the convective electric field drops rapidly and the Alfven boundary suddenly outward, trapping the inner edge of the plasma sheet along closed drift paths. Our bounce-averaged kinetic model of superthermal electron transport is able to simulate this capture and the subsequent drift, diffusion, and decay of the plasma cloud. Results of this simulation will be shown and discussed, from the initial injection during the elevated convection to the final loss of the particles. It is thought that not only Coulomb collisions but also wave-particle interactions play a significant role in altering the plasma cloud. Quasilinear diffusion is currently being incorporated into the model and the importance of this mechanism will be examined. Also, the high anisotropy of the trapped population could be unstable and generate plasma waves. These and other processes will be investigated to determine the final fate of the cloud and to quantify where, how, and when the energy of the plasma cloud is deposited. Comparisons with CRRES observations of these events are shown to verify the model and explain the data.

  17. High reliability K-band electron tubes for satellite communication

    NASA Astrophysics Data System (ADS)

    Hirata, H.; Kawashima, F.

    1980-09-01

    Design methods and performance results for long life and high reliability satellite TWT and high power klystron with wide band tunability are presented. Emphasis is placed on problems observed during early operation. Tuning instability is solved by analyzing possible spurious modes at the tuner and by designing a structure to suppress spurious modes. A feedback mechanism is also discussed to handle instability in preset-tuning. Cathode design, electron beam focusing, and electron gun structure at a high frequency band are examined.

  18. Experimental study of energy harvesting in UHF band

    NASA Astrophysics Data System (ADS)

    Bernacki, Ł.; Gozdur, R.; Salamon, N.

    2016-04-01

    A huge progress of down-sizing technology together with trend of decreasing power consumption and, on the other hand, increasing efficiency of electronics give the opportunity to design and to implement the energy harvesters as main power sources. This paper refers to the energy that can be harvested from electromagnetic field in the unlicensed frequency bands. The paper contains description of the most popular techniques and transducers that can be applied in energy harvesting domain. The overview of current research and commercial solutions was performed for bands in ultra-high frequency range, which are unlicensed and where transmission is not limited by administrative arrangements. During the experiments with Powercast’s receiver, the same bands as sources of electromagnetic field were taken into account. This power source is used for conducting radio-communication process and excess energy could be used for powering the extra electronic circuits. The paper presents elaborated prototype of energy harvesting system and the measurements of power harvested in ultra-high frequency range. The evaluation of RF energy harvesters for powering ultra-low power (ULP) electronic devices was performed based on survey and results of the experiments.

  19. Eastern Band of Cherokee Strategic Energy Plan

    SciTech Connect

    Souther Carolina Institute of energy Studies-Robert Leitner

    2009-01-30

    The Eastern Band of Cherokee Indians was awarded a grant under the U.S. Department of Energy Tribal Energy Program (TEP) to develop a Tribal Strategic Energy Plan (SEP). The grant, awarded under the “First Steps” phase of the TEP, supported the development of a SEP that integrates with the Tribe’s plans for economic development, preservation of natural resources and the environment, and perpetuation of Tribal heritage and culture. The Tribe formed an Energy Committee consisting of members from various departments within the Tribal government. This committee, together with its consultant, the South Carolina Institute for Energy Studies, performed the following activities: • Develop the Tribe’s energy goals and objectives • Establish the Tribe’s current energy usage • Identify available renewable energy and energy efficiency options • Assess the available options versus the goals and objectives • Create an action plan for the selected options

  20. 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.

  1. Electronic Band Structure and Sub-band-gap Absorption of Nitrogen Hyperdoped Silicon

    PubMed Central

    Zhu, Zhen; Shao, Hezhu; Dong, Xiao; Li, Ning; Ning, Bo-Yuan; Ning, Xi-Jing; Zhao, Li; Zhuang, Jun

    2015-01-01

    We investigated the atomic geometry, electronic band structure, and optical absorption of nitrogen hyperdoped silicon based on first-principles calculations. The results show that all the paired nitrogen defects we studied do not introduce intermediate band, while most of single nitrogen defects can introduce intermediate band in the gap. Considering the stability of the single defects and the rapid resolidification following the laser melting process in our sample preparation method, we conclude that the substitutional nitrogen defect, whose fraction was tiny and could be neglected before, should have considerable fraction in the hyperdoped silicon and results in the visible sub-band-gap absorption as observed in the experiment. Furthermore, our calculations show that the substitutional nitrogen defect has good stability, which could be one of the reasons why the sub-band-gap absorptance remains almost unchanged after annealing. PMID:26012369

  2. Band gaps, ionization potentials, and electron affinities of periodic electron systems via the adiabatic-connection fluctuation-dissipation theorem

    NASA Astrophysics Data System (ADS)

    Trushin, Egor; Betzinger, Markus; Blügel, Stefan; Görling, Andreas

    2016-08-01

    An approach to calculate fundamental band gaps, ionization energies, and electron affinities of periodic electron systems is explored. Starting from total energies obtained with the help of the adiabatic-connection fluctuation-dissipation (ACFD) theorem, these physical observables are calculated according to their basic definition by differences of the total energies of the N -, (N -1 ) -, and (N +1 ) -electron system. The response functions entering the ACFD theorem are approximated here by the direct random phase approximation (dRPA). For a set of prototypical semiconductors and insulators it is shown that even with this quite drastic approximation the resulting band gaps are very close to experiment and of a similar quality to those from the computationally more involved G W approximation. By going beyond the dRPA in the future the accuracy of the calculated band gaps may be significantly improved further.

  3. Electronic band structure and photoemission: A review and projection

    SciTech Connect

    Falicov, L.M.

    1987-09-01

    A brief review of electronic-structure calculations in solids, as a means of interpreting photoemission spectra, is presented. The calculations are, in general, of three types: ordinary one-electron-like band structures, which apply to bulk solids and are the basis of all other calculations; surface modified calculations, which take into account, self-consistently if at all possible, the presence of a vacuum-solid interface and of the electronic modifications caused thereby; and many-body calculations, which go beyond average-field approximations and consider dynamic rearrangement effects caused by electron-electron correlations during the photoemission process. 44 refs.

  4. Electronic structure and band alignment at an epitaxial spinel/perovskite heterojunction.

    PubMed

    Qiao, Liang; Li, Wei; Xiao, Haiyan; Meyer, Harry M; Liang, Xuelei; Nguyen, N V; Weber, William J; Biegalski, Michael D

    2014-08-27

    The electronic properties of solid-solid interfaces play critical roles in a variety of technological applications. Recent advances of film epitaxy and characterization techniques have demonstrated a wealth of exotic phenomena at interfaces of oxide materials, which are critically dependent on the alignment of their energy bands across the interface. Here we report a combined photoemission and electrical investigation of the electronic structures across a prototypical spinel/perovskite heterojunction. Energy-level band alignment at an epitaxial Co3O4/SrTiO3(001) heterointerface indicates a chemically abrupt, type I heterojunction without detectable band bending at both the film and substrate. The unexpected band alignment for this typical p-type semiconductor on SrTiO3 is attributed to its intrinsic d-d interband excitation, which significantly narrows the fundamental band gap between the top of the valence band and the bottom of the conduction band. The formation of the type I heterojunction with a flat-band state results in a simultaneous confinement of both electrons and holes inside the Co3O4 layer, thus rendering the epitaxial Co3O4/SrTiO3(001) heterostructure to be a very promising material for high-efficiency luminescence and optoelectronic device applications. PMID:25075939

  5. Electron emission from conduction band of heavily phosphorus doped diamond negative electron affinity surface

    NASA Astrophysics Data System (ADS)

    Yamada, Takatoshi; Masuzawa, Tomoaki; Mimura, Hidenori; Okano, Ken

    2016-02-01

    Hydrogen (H)-terminated surfaces of diamond have attracted significant attention due to their negative electron affinity (NEA), suggesting high-efficiency electron emitters. Combined with n-type doping technique using phosphorus (P) as donors, the unique NEA surface makes diamond a promising candidate for vacuum cold-cathode applications. However, high-electric fields are needed for the electron emission from the n-type doped diamond with NEA. Here we have clarified the electron emission mechanism of field emission from P-doped diamond having NEA utilizing combined ultraviolet photoelectron spectroscopy/field emission spectroscopy (UPS/FES). An UP spectrum has confirmed the NEA of H-terminated (1 1 1) surface of P-doped diamond. Despite the NEA, electron emission occurs only when electric field at the surface exceeds 4.2  ×  106 V cm-1. Further analysis by UPS/FES has revealed that the emitted energy level is shifted, indicating that the electron emission mechanism of n-type diamond having NEA surface does not follow a standard field emission theory, but is dominated by potential barrier formed within the diamond due to upward band bending. The reduction of internal barrier is the key to achieve high-efficiency electron emitters using P-doped diamond with NEA, of which application ranges from high-resolution electron spectroscopy to novel vacuum nanoelectronics devices.

  6. Analysis of electron emission from GaAs(Cs,O) by low energy electron microscopy

    NASA Astrophysics Data System (ADS)

    Jin, Xiuguang

    2015-10-01

    Low-energy electron microscopy was carried out to study the electron emission process from a GaAs photocathode with a negative electron affinity (NEA) surface. The relationship between emission current and electron affinity was investigated in detail to obtain information regarding the electron tunneling in the vacuum barrier and the electron distribution in the interior of GaAs, especially with respect to photoelectron capture in the band bending region. A comparison of the calculated quantized sub-band energies in the band bending region confirmed that the majority of photoelectrons fell within sub-bands, from where a large portion of the photoelectrons escape into the vacuum.

  7. Intermolecular energy-band dispersion in PTCDA multilayers

    NASA Astrophysics Data System (ADS)

    Yamane, Hiroyuki; Kera, Satoshi; Okudaira, Koji K.; Yoshimura, Daisuke; Seki, Kazuhiko; Ueno, Nobuo

    2003-07-01

    The electronic structure of a well-oriented perylene-3,4,9,10-tetracarboxylic acid-dianhydride multilayer prepared on MoS2 single crystal surface were studied by angle-resolved ultraviolet photoemission spectroscopy using synchrotron radiation. From the photon energy dependence of normal emission spectra, we observed an intermolecular energy-band dispersion of about 0.2 eV for the highest occupied molecular orbital (HOMO) band of single π character. The observed energy-band dispersion showed a cosine curve, which originates from the intermolecular π-π interaction. Analyses using the tight-binding model gave that the transfer integral of about 0.05 eV for the π-π interaction, the effective mass of HOMO hole m*h=5.28m0, and the hole mobility μh>3.8 cm2/V s. This is the first observation of the intermolecular energy-band dispersion of a conventional single-component organic semiconductor only with the weak intermolecular van der Waals interaction.

  8. Geometry-independent energy band simulator for radially symmetric diodes

    NASA Astrophysics Data System (ADS)

    Kirkpatrick, T.; Buonassisi, T.

    2016-07-01

    In this work, a geometrically independent method to calculate the energy band diagram of radially symmetric diodes is reported. For radially symmetric diodes, the calculation of electron (or hole) energies across the junction can be reduced to a singular spatially dependent variable. Because geometry is not incorporated into the calculation a priori, by reducing the physics to a single spatial variable, energy band calculations can be performed in multiple geometries, simultaneously, for direct comparison to each other. The calculation outlined herein is pseudo-analytical and does not utilize finite element and/or control volume methods. It is, therefore, capable of generating spatially analytic equations for analyzing limiting scenarios of the junction, beneficial for yielding insight into the physics and design criteria of depletion for non-planar semiconducting devices.

  9. Electronic correlation effects in multi-band systems

    NASA Astrophysics Data System (ADS)

    Song, Kok Wee

    The recent dominant trends in condensed matter physics research can be roughly summarized into three newly discovered materials: topological insulators, graphene, and iron-based superconductors. All these materials exhibit many intriguing properties which are fundamentally related to their electronic band structure. Therefore, this lead to many intense investigations on multi-band electronic system to explore new physics. The physics of multi-band electronic structure is fascinating in several aspects. Without many-body effects, because of the gauge freedom of Bloch states, topological insulators can give rise a robust metallic behavior at its boundaries. In graphene, the touching between conduction and valence band at Fermi level yields a new criticality class which exhibit many unconventional electronic properties, especially its quasi-relativistic behavior. Turning to the many-body effects, for instance, the iron-based superconductors can sustain an superconducting ground state despite of no attractive interactions in the system. Therefore, a deeper understanding for the conventional notions in condensed matter physics has put forward by many of these experimental observations. In this thesis, the many-body effects in multi-band systems are the main focus, especially the study of graphene and iron-based superconductors which can be compared to experiments. These theoretical studies intend to understand how the underlying electronic bands degree of freedom can give rise to Fermi-liquid instabilities, and how these effects can be related to intriguing physical properties. We first study the electrons correlation effects in bilayer graphene by a renormalization group technique. In this study, we build a microscopic model of bilayer graphene from a tight-binding approach. In our finding, the peculiar Fermi surface configuration leads to critical behavior which is beyond the Fermi-liquid paradigm. Furthermore, due to the electron-electron interactions between

  10. High energy electron cooling

    SciTech Connect

    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 close to theoretical prediction for a usual two component plasma heat exchange.

  11. Correlation effects and electronic properties of Cr-substituted SZn with an intermediate band.

    PubMed

    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. PMID:16392585

  12. Measurements of the energy band gap and valence band structure of AgSbTe2

    NASA Astrophysics Data System (ADS)

    Jovovic, V.; Heremans, J. P.

    2008-06-01

    The de Haas-van Alphen effect, galvanomagnetic and thermomagnetic properties of high-quality crystals of AgSbTe2 are measured and analyzed. The transport properties reveal the material studied here to be a very narrow-gap semiconductor (Eg≈7.6±3meV) with ˜5×1019cm-3 holes in a valence band with a high density of states and thermally excited ˜1017cm-3 high-mobility (2200cm2/Vs) electrons at 300 K. The quantum oscillations are measured with the magnetic field oriented along the ⟨111⟩ axis. Taken together with the Fermi energy derived from the transport properties, the oscillations confirm the calculated valence band structure composed of 12 half-pockets located at the X -points of the Brillouin zone, six with a density-of-states effective mass mda∗≫0.21me and six with mdb∗≫0.55me , giving a total density-of-states effective mass, including Fermi pocket degeneracy, of md∗≈1.7±0.2me ( me is the free electron mass). The lattice term dominates the thermal conductivity, and the electronic contribution in samples with both electrons and holes present is in turn dominated by the ambipolar term. The low thermal conductivity and very large hole mass of AgSbTe2 make it a most promising p -type thermoelectric material.

  13. Electronic structure of graphene on a reconstructed Pt(100) surface: Hydrogen adsorption, doping, and band gaps

    NASA Astrophysics Data System (ADS)

    Ulstrup, Søren; Nilsson, Louis; Miwa, Jill A.; Balog, Richard; Bianchi, Marco; Hornekær, Liv; Hofmann, Philip

    2013-09-01

    We probe the structure and electronic band structure of graphene grown on a Pt(100) substrate using scanning tunneling microscopy, low energy electron diffraction, and angle-resolved photoemission spectroscopy. It is found that the graphene layer lacks a well-defined azimuthal orientation with respect to the substrate, causing a circular smearing of the π band instead of a well-defined Dirac cone near the Fermi level. The graphene is found to be electron doped placing the Dirac point ˜0.45 eV below the Fermi level, and a gap of 0.15±0.03 eV is found at the Dirac point. We dose atomic hydrogen and monitor the coverage on the graphene by analyzing the impurity-induced broadening of the π-band width. Saturation of graphene on Pt(100) with hydrogen does not expand the band gap, but instead hydrogen-mediated broadening and rehybridization of the graphene sp2 bonds into sp3 leads to a complete disruption of the graphene π band, induces a lifting of the Pt(100) reconstruction, and introduces a dispersing Pt state near the Fermi level. Deposition of rubidium on graphene on Pt(100) leads to further electron doping, pushing the Dirac point to a binding energy of ˜1.35 eV, and increasing the band gap to 0.65±0.04 eV.

  14. Band structure and fermi surface of Electron-Doped C{sub 60} Monolayers

    SciTech Connect

    Yang, W.L.; Brouet, V.; Zhou, X.J.; Choi, Hyoung J.; Louie, Steven G.; Cohen, Marvin L.; Kellar, S.A.; Bogdanov, P.V.; Lanzara, A.; Goldoni, A.; Parmigiani, F.; Hussain, Z.; Shen, Z-X.

    2003-11-06

    C60 fullerides are challenging systems because both the electron-phonon and electron-electron interactions are large on the energy scale of the expected narrow band width. We report angle-resolved photoemission data on the band dispersion for an alkali doped C60 monolayer and a detailed comparison with theory. Compared to the maximum bare theoretical band width of 170 meV, the observed 100-meV dispersion is within the range of renormalization by electron-phonon coupling. This dispersion is only a fraction of the integrated peak width, revealing the importance of many-body effects. Additionally, measurements on the Fermi surface indicate the robustness of the Luttinger theorem even for materials with strong interactions.

  15. Band structure and Fermi surface of electron-doped C60 monolayers.

    PubMed

    Yang, W L; Brouet, V; Zhou, X J; Choi, Hyoung J; Louie, Steven G; Cohen, Marvin L; Kellar, S A; Bogdanov, P V; Lanzara, A; Goldoni, A; Parmigiani, F; Hussain, Z; Shen, Z-X

    2003-04-11

    C60 fullerides are challenging systems because both the electron-phonon and electron-electron interactions are large on the energy scale of the expected narrow band width. We report angle-resolved photoemission data on the band dispersion for an alkali-doped C60 monolayer and a detailed comparison with theory. Compared to the maximum bare theoretical band width of 170 meV, the observed 100-meV dispersion is within the range of renormalization by electron-phonon coupling. This dispersion is only a fraction of the integrated peak width, revealing the importance of many-body effects. Additionally, measurements on the Fermi surface indicate the robustness of the Luttinger theorem even for materials with strong interactions. PMID:12690192

  16. Unoccupied-electronic-band structure of graphite studied by angle-resolved secondary-electron emission and inverse photoemission

    NASA Astrophysics Data System (ADS)

    Maeda, F.; Takahashi, T.; Ohsawa, H.; Suzuki, S.; Suematsu, H.

    1988-03-01

    Angle-resolved inverse photoemission spectroscopy (ARIPES) and angle-resolved secondary-electron emission spectroscopy (ARSEES) have been performed for graphite to establish experimentally the unoccupied-electronic-band structure as well as to study the difference between the two techniques. Remarkable differences have been found in the experimental two-dimensional band structures obtained by the two methods. The experimental results have been compared with the two different band calculations by R. C. Tatar and S. Rabii [Phys. Rev. B 25, 4126 (1982)] and by N. A. W. Holzwarth, S. G. Louie, and S. Rabii [Phys. Rev. B 26, 5382 (1982)] with special attention to the energy position of the three-dimensional interlayer band. The possible origin of the difference between ARIPES and ARSEES has also been discussed.

  17. Electronic Power Conditioner for Ku-band Travelling Wave Tube

    NASA Astrophysics Data System (ADS)

    Kowstubha, Palle; Krishnaveni, K.; Ramesh Reddy, K.

    2016-07-01

    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.

  18. Electronic transitions in GdN band structure

    SciTech Connect

    Vidyasagar, R. Kita, T.; Sakurai, T.; Ohta, H.

    2014-05-28

    Using the near-infrared (NIR) absorbance spectroscopy, electronic transitions and spin polarization of the GdN epitaxial film have been investigated; and the GdN epitaxial film was grown by a reactive rf sputtering technique. The GdN film exhibited three broad bands in the NIR frequency regimes; and those bands are attributable primarily to the minority and majority spin transitions at the X-point and an indirect transition along the Γ-X symmetric direction of GdN Brillouin zone. We experimentally observe a pronounced red-shift of the indirect band gap when cooling down below the Curie temperature which is ascribed to the orbital-dependent coulomb interactions of Gd-5dxy electrons, which tend to push-up the N-2p bands. On the other hand, we have evaluated the spin polarization of 0.17 (±0.005), which indicates that the GdN epitaxial film has almost 100% spin-polarized carriers. Furthermore, the experimental result of GdN electronic transitions are consistent with the previous reports and are thus well-reproduced. The Arrott plots evidenced that the Curie temperature of GdN film is 36 K and the large spin moment is explained by the nitrogen vacancies and the intra-atomic exchange interaction.

  19. Electronic energy states

    NASA Technical Reports Server (NTRS)

    1976-01-01

    One-electron wave functions are reviewed and approximate solutions of two-electron systems are given in terms of these one-electron functions. The symmetry effects associated with electron spin are reviewed and the effects of electron exchange on energy levels of the two-electron system are given. The coupling of electronic orbital and spin angular momentum is considered next and the Lande interval rule for Russell-Saunders or LS coupling is derived. The configurations possible for various multi-electron LS couplings are enumerated (examples from the first two rows of the periodic table are given), and the meaning of the spectroscopic nomenclature is discussed, particularly with respect to the degeneracies of the electron states involved. Next the nomenclature, symmetries, and degeneracies for electron states of diatomic molecules are discussed, and some examples for N2, O2, and NO are presented. The electronic partition functions and derivative thermodynamic properties are expressed in terms of these energies and degeneracies, and examples are given for some of the simple gas species encountered in the earth's atmosphere.

  20. Ionization By Impact Electrons in Solids: Electron Mean Free Path Fitted Over A Wide Energy Range

    SciTech Connect

    Ziaja, B; London, R A; Hajdu, J

    2005-06-09

    We propose a simple formula for fitting the electron mean free paths in solids both at high and at low electron energies. The free-electron-gas approximation used for predicting electron mean free paths is no longer valid at low energies (E < 50 eV), as the band structure effects become significant at those energies. Therefore we include the results of the band structure calculations in our fit. Finally, we apply the fit to 9 elements and 2 compounds.

  1. Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State.

    PubMed

    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. PMID:26871327

  2. Energy loss of ions at metal surfaces: Band-structure effects

    SciTech Connect

    Alducin, M.; Silkin, V.M.; Juaristi, J.I.; Chulkov, E.V.

    2003-03-01

    We study band-structure effects on the energy loss of protons scattered off the Cu (111) surface. The distance dependent stopping power for a projectile traveling parallel to the surface is calculated within the linear response theory. The self-consistent electronic response of the system is evaluated within the random-phase approximation. In order to characterize the surface band structure, the electronic single-particle wave functions and energies are obtained by solving the Schroedinger equation with a realistic one-dimensional model potential. This potential reproduces the main features of the Cu (111) surface: the energy band gap for electron motion along the surface normal, as well as the binding energy of the occupied surface state and the first image state. Comparison of our results with those obtained within the jellium model allows us to characterize the band-structure effects in the energy loss of protons interacting with the Cu (111) surface.

  3. Surface-plasmon enhanced photodetection at communication band based on hot electrons

    NASA Astrophysics Data System (ADS)

    Wu, Kai; Zhan, Yaohui; Wu, Shaolong; Deng, Jiajia; Li, Xiaofeng

    2015-08-01

    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-step 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.

  4. Electronic materials with a wide band gap: recent developments

    PubMed Central

    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

  5. Electronic materials with a wide band gap: recent developments.

    PubMed

    Klimm, Detlef

    2014-09-01

    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

  6. Femtosecond electron injection from optically populated donor states into the conduction band of semiconductors

    NASA Astrophysics Data System (ADS)

    Ernstorfer, Ralph; Toeben, Lars; Gundlach, Lars; Felber, Silke; Galoppini, Elena; Wei, Qian; Eichberger, Rainer; Storck, Winfried; Zimmermann, Carsten; Willig, Frank

    2003-12-01

    Unoccupied donor states can be populated via light absorption at the surface of semiconductor in the range of the conduction band levels. Hot electrons are injected from such donor states into the conduction band of a semiconductor on a femtosecond time scale. Such donor states can have rather different physical properties, e.g. unoccupied surface bands formed via reconstruction of the clean surface of a semiconductor in contact with ultra high vacuum or chromophores in molecules that are anchored at the surface of the semiconductor. The energy levels of the donor states with respect to the bands in the semiconductor can be determined with UPS and fs-2PPE. Experimental data on the energetics and dynamics of electron injection are presented for the two different cases of donor states mentioned above. The influence of vibrational wavepackets on electron injection is discussed for the case of a molecular donor state. Energy loss of the hot electrons injected into the semiconductor is measured with energy and time resolution employing femtosecond two-photon-photoemission.

  7. Electronic band structure and optical properties of the cubic, Sc, Y and La hydride systems

    SciTech Connect

    Peterman, D.J.

    1980-01-01

    Electronic band structure calculations are used to interpret the optical spectra of the cubic Sc, Y and La hydride systems. Self-consistent band calculations of ScH/sub 2/ and YH/sub 2/ were carried out. The respective joint densities of states are computed and compared to the dielectric functions determined from the optical measurements. Additional calculations were performed in which the Fermi level or band gap energies are rigidly shifted by a small energy increment. These calculations are then used to simulate the derivative structure in thermomodulation spectra and relate the origin of experimental interband features to the calculated energy bands. While good systematic agreement is obtained for several spectral features, the origin of low-energy interband transitions in YH/sub 2/ cannot be explained by these calculated bands. A lattice-size-dependent premature occupation of octahedral sites by hydrogen atoms in the fcc metal lattice is suggested to account for this discrepancy. Various non-self-consistent calculations are used to examine the effect of such a premature occupation. Measurements of the optical absorptivity of LaH/sub x/ with 1.6 < x < 2.9 are presented which, as expected, indicate a more premature occupation of the octahedral sites in the larger LaH/sub 2/ lattice. These experimental results also suggest that, in contrast to recent calculations, LaH/sub 3/ is a small-band-gap semiconductor.

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

    PubMed

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

    2016-07-20

    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. PMID:27228462

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

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

  10. Electronic- and band-structure evolution in low-doped (Ga,Mn)As

    SciTech Connect

    Yastrubchak, O.; Gluba, L.; Żuk, J.; Sadowski, J.; MAX-Lab, Lund University, 22100 Lund ; Krzyżanowska, H.; Department of Physics and Astronomy, Vanderbilt University, 6506 Stevenson Center, Nashville, Tennessee 37325 ; Domagala, J. Z.; Andrearczyk, T.; Wosinski, T.

    2013-08-07

    Modulation photoreflectance spectroscopy and Raman spectroscopy have been applied to study the electronic- and band-structure evolution in (Ga,Mn)As epitaxial layers with increasing Mn doping in the range of low Mn content, up to 1.2%. Structural and magnetic properties of the layers were characterized with high-resolution X-ray diffractometry and SQUID magnetometery, respectively. The revealed results of decrease in the band-gap-transition energy with increasing Mn content in very low-doped (Ga,Mn)As layers with n-type conductivity are interpreted as a result of merging the Mn-related impurity band with the host GaAs valence band. On the other hand, an increase in the band-gap-transition energy with increasing Mn content in (Ga,Mn)As layers with higher Mn content and p-type conductivity indicates the Moss-Burstein shift of the absorption edge due to the Fermi level location within the valence band, determined by the free-hole concentration. The experimental results are consistent with the valence-band origin of mobile holes mediating ferromagnetic ordering in the (Ga,Mn)As diluted ferromagnetic semiconductor.

  11. Detecting band inversions by measuring the environment: fingerprints of electronic band topology in bulk phonon linewidths

    NASA Astrophysics Data System (ADS)

    Saha, Kush; Legare, Katherine; Garate, Ion

    The interplay between topological phases of matter and dissipative baths constitutes an emergent research topic with links to condensed matter, photonic crystals, cold atomic gases and quantum information. While recent studies suggest that dissipative baths can induce topological phases in intrinsically trivial quantum materials, the backaction of topological invariants on dissipative baths is overlooked. By exploring this back action for a centrosymmetric Dirac insulator coupled to phonons, we show that the linewidths of bulk optical phonons can reveal electronic band inversions. This result is the first known example where topological phases of an open quantum system may be detected by measuring the bulk properties of the surrounding environment.

  12. Enhanced tunable narrow-band THz emission from laser-modulated electron beams

    SciTech Connect

    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 and 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.

  13. Wedge energy bands of monolayer black phosphorus: a first-principles study.

    PubMed

    Park, Minwoo; Bae, Hyeonhu; Lee, Seunghan; Yang, Li; Lee, Hoonkyung

    2016-08-01

    On the basis of first-principles calculations, we present intriguing electronic properties of halogen-striped functionalized monolayer black phosphorus. The halogen-striped monolayer black phosphorus is found to have a wedge energy band with the energy-momentum relation of [Formula: see text] when the stripe-stripe distance is smaller than ~40 Å. Our tight-binding study shows that the wedge energy band occurs when 2-atom basis 1D lattices are periodically repeated aligned with each other in a 2D lattice. We also discuss the possible applications of this wedge energy band in electron supercollimation with high mobility or severely anisotropic electronic transport, which can be used for the development of optics-like nano-electronics. PMID:27299467

  14. Wedge energy bands of monolayer black phosphorus: a first-principles study

    NASA Astrophysics Data System (ADS)

    Park, Minwoo; Bae, Hyeonhu; Lee, Seunghan; Yang, Li; Lee, Hoonkyung

    2016-08-01

    On the basis of first-principles calculations, we present intriguing electronic properties of halogen-striped functionalized monolayer black phosphorus. The halogen-striped monolayer black phosphorus is found to have a wedge energy band with the energy-momentum relation of E\\propto {{p}y} when the stripe–stripe distance is smaller than ~40 Å. Our tight-binding study shows that the wedge energy band occurs when 2-atom basis 1D lattices are periodically repeated aligned with each other in a 2D lattice. We also discuss the possible applications of this wedge energy band in electron supercollimation with high mobility or severely anisotropic electronic transport, which can be used for the development of optics-like nano-electronics.

  15. Band gap and electronic structure of MgSiN{sub 2}

    SciTech Connect

    Quirk, J. B. Råsander, M.; McGilvery, C. M.; Moram, M. A.; Palgrave, R.

    2014-09-15

    Density functional theory calculations and electron energy loss spectroscopy indicate that the electronic structure of ordered orthorhombic MgSiN{sub 2} is similar to that of wurtzite AlN. A band gap of 5.7 eV was calculated for both MgSiN{sub 2} (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 MgSiN{sub 2} is 6.2 eV. MgSiN{sub 2} has an additional direct gap of 6.3 eV at the Γ point.

  16. Band gap engineering and \\vec{k}\\cdot \\vec{\\pi } electronic structure of lead and tin tellurides

    NASA Astrophysics Data System (ADS)

    Behera, S. S.; Tripathi, G. S.

    2016-06-01

    We study the effect of the variation of energy gap on the k\\cdot π electronic structure of PbTe and SnTe, using a six-level basis at the L point. The basis functions in both the systems have the same transformation properties. However, the basis functions of the band edge states in SnTe are reversed with respect to the same in PbTe. Band dispersions are obtained analytically for a two band model. As the band gap decreases, the bands become linear. Far bands are included in the electronic dispersion, using perturbation theory. Fermi energy and the Density of States at the Fermi energy, { D }({\\varepsilon }F), are calculated for different carrier concentrations and energy gaps through a self-consistent approach. Interesting results are seen when the energy gap is reduced from the respective equilibrium values. For both the systems, the Fermi energy increases as the gap is decreased. The behavior of { D }({\\varepsilon }F) is, however, different. It decreases with the gap. It is also on expected lines. Calculated values of the electronic effective mass, as a function of temperature, energy gap and carrier concentration, are compared with previously published data. As distinguished from a first principles calculation, the work has focused on the carrier dependent electronic parameters for use both by theorists and experimenters as well.

  17. Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators

    DOE PAGESBeta

    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., Cs2NaInBr6, Cs2NaBiCl6, and Tl2NaBiCl6. 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 Cs2NaInBr6 as an example to show that the narrow bands can stabilize self-trappedmore » 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

  18. Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators

    SciTech Connect

    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., Cs2NaInBr6, Cs2NaBiCl6, and Tl2NaBiCl6. 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 Cs2NaInBr6 as an example to 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.

  19. Electron and hole photoemission detection for band offset determination of tunnel field-effect transistor heterojunctions

    SciTech Connect

    Li, Wei; Zhang, Qin; Kirillov, Oleg A.; Levin, Igor; Richter, Curt A.; Gundlach, David J.; Nguyen, N. V. E-mail: liangxl@pku.edu.cn; Bijesh, R.; Datta, S.; Liang, Yiran; Peng, Lian-Mao; Liang, Xuelei E-mail: liangxl@pku.edu.cn

    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 of 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.

  20. Tuning the electronic band-gap of fluorinated 3C-silicon carbide nanowires

    NASA Astrophysics Data System (ADS)

    Miranda Durán, Álvaro; Trejo Baños, Alejandro; Pérez, Luis Antonio; Cruz Irisson, Miguel

    The possibility of control and modulation of the electronic properties of silicon carbide nanowires (SiCNWs) by varying the wire diameter is well known. SiCNWs are particularly interesting and technologically important, due to its electrical and mechanical properties, allowing the development of materials with specific electronic features for the design of stable and robust electronic devices. Tuning the band gap by chemical surface passivation constitutes a way for the modification of the electronic band gap of these nanowires. We present, the structural and electronic properties of fluorinated SiCNWs, grown along the [111] crystallographic direction, which are investigated by first principles. We consider nanowires with six diameters, varying from 0.35 nm to 2.13 nm, and eight random covering schemes including fully hydrogen- and fluorine terminated ones. Gibbs free energy of formation and electronic properties were calculated for the different surface functionalization schemes and diameters considered. The results indicate that the stability and band gap of SiCNWs can be tuned by surface passivation with fluorine atoms This work was supported by CONACYT infrastructure project 252749 and UNAM-DGAPA-PAPIIT IN106714. A.M. would like to thank for financial support from CONACyT-Retención. Computing resources from proyect SC15-1-IR-27 of DGTIC-UNAM are acknowledged.

  1. Achieving Higher Energies via Passively Driven X-band Structures

    NASA Astrophysics Data System (ADS)

    Sipahi, Taylan; Sipahi, Nihan; Milton, Stephen; Biedron, Sandra

    2014-03-01

    Due to their higher intrinsic shunt impedance X-band accelerating structures significant gradients with relatively modest input powers, and this can lead to more compact particle accelerators. At the Colorado State University Accelerator Laboratory (CSUAL) we would like to adapt this technology to our 1.3 GHz L-band accelerator system using a passively driven 11.7 GHz traveling wave X-band configuration that capitalizes on the high shunt impedances achievable in X-band accelerating structures in order to increase our overall beam energy in a manner that does not require investment in an expensive, custom, high-power X-band klystron system. Here we provide the design details of the X-band structures that will allow us to achieve our goal of reaching the maximum practical net potential across the X-band accelerating structure while driven solely by the beam from the L-band system.

  2. Electron-impact excitation of the 31. 4-eV band in N sub 2

    SciTech Connect

    de Souza, G.G.B.; Bielschowsky, C.E.; Lucas, C.A.; Souza, A.C.A. )

    1990-08-01

    Generalized oscillator strengths (GOS) for the dipole-forbidden 31.4-eV band in N{sub 2} have been determined both experimentally and theoretically. The experimental values for the GOS were obtained using a crossed-beam electron spectrometer at 1-keV impact energy. The theoretical results were determined using the first Born approximation with {ital ab} {ital initio} configuration-interaction target wave functions.

  3. The electronic band structure of GaBiAs/GaAs layers: Influence of strain and band anti-crossing

    NASA Astrophysics Data System (ADS)

    Batool, Z.; Hild, K.; Hosea, T. J. C.; Lu, X.; Tiedje, T.; Sweeney, S. J.

    2012-06-01

    The GaBixAs1-x bismide III-V semiconductor system remains a relatively underexplored alloy particularly with regards to its detailed electronic band structure. Of particular importance to understanding the physics of this system is how the bandgap energy Eg and spin-orbit splitting energy Δo vary relative to one another as a function of Bi content, since in this alloy it becomes possible for Δo to exceed Eg for higher Bi fractions, which occurrence would have important implications for minimising non-radiative Auger recombination losses in such structures. However, this situation had not so far been realised in this system. Here, we study a set of epitaxial layers of GaBixAs1-x (2.3% ≤ x ≤ 10.4%), of thickness 30-40 nm, grown compressively strained onto GaAs (100) substrates. Using room temperature photomodulated reflectance, we observe a reduction in Eg, together with an increase in Δo, with increasing Bi content. In these strained samples, it is found that the transition energy between the conduction and heavy-hole valence band edges is equal with that between the heavy-hole and spin-orbit split-off valence band edges at ˜9.0 ± 0.2% Bi. Furthermore, we observe that the strained valence band heavy-hole/light-hole splitting increases with Bi fraction at a rate of ˜15 (±1) meV/Bi%, from which we are able to deduce the shear deformation potential. By application of an iterative strain theory, we decouple the strain effects from our experimental measurements and deduce Eg and Δo of free standing GaBiAs; we find that Δo indeed does come into resonance with Eg at ˜10.5 ± 0.2% Bi. We also conclude that the conduction/valence band alignment of dilute-Bi GaBiAs on GaAs is most likely to be type-I.

  4. Theoretical studies of electronic band-tail states, Anderson transition and surfaces of amorphous semiconductors

    NASA Astrophysics Data System (ADS)

    Dong, Jianjun

    In this dissertation, we study the Anderson transition within the electronic band tail states, and amorphous surfaces. The disorder induced band tail states is one of the unique character of amorphous semiconductors. Because of the proximity to the Fermi level, the nature of these band tail states is of obvious interest to theory of doping and transport. The study of amorphous solid surface is also an interesting area for theory. It is possible to have some major rearrangements near surfaces of amorphous solids (the amorphous analog of surface reconstruction), and the local bonding environment could be dramatically different from that of bulk. The study of the surfaces can also help people toward understanding the growth mechanism. First, electronic band tail states of amorphous silicon and amorphous diamond were studied based on the large (4096 atom) and realistic structural models. To solve the large tight-binding Hamiltonian matrices, we used two order N methods: the maximum entropy method for computing the total densities of states, and the modified Lanczos techniques for computing the individual energy eigenstates in the band gap regions. The DC conductivity was estimated with the Kubo formula. Next, the structural and electronic properties of the surfaces of tetrahedral amorphous carbon (ta-C) were also studied with a first-principles, local basis LDA technique. We reported two structural models made under different conditions, and examined the transition of the local bonding environment from the bulk to the surface. In the study of band tail states, we observe that Anderson (local-to-extended) transition within the band states proceeds by "cluster proliferation". We interpret the nature of band tail states in terms of a "resonant cluster model" through which one can qualitatively understand the evolution of the states from midgap toward the mobility edges. In the study of ta-C surfaces, we observe that nearly 50% surface atoms are threefold coordinated and

  5. Energy band diagram of device-grade silicon nanocrystals

    NASA Astrophysics Data System (ADS)

    Macias-Montero, M.; Askari, S.; Mitra, S.; Rocks, C.; Ni, C.; Svrcek, V.; Connor, P. A.; Maguire, P.; Irvine, J. T. S.; Mariotti, D.

    2016-03-01

    Device grade silicon nanocrystals (NCs) are synthesized using an atmospheric-pressure plasma technique. The Si NCs have a small and well defined size of about 2.3 nm. The synthesis system allows for the direct creation of thin films, enabling a range of measurements to be performed and easy implementation of this material in different devices. The chemical stability of the Si NCs is evaluated, showing relatively long-term durability thanks to hydrogen surface terminations. Optical and electrical characterization techniques, including Kelvin probe, ultraviolet photoemission spectroscopy and Mott-Schottky analysis, are employed to determine the energy band diagram of the Si NCs.Device grade silicon nanocrystals (NCs) are synthesized using an atmospheric-pressure plasma technique. The Si NCs have a small and well defined size of about 2.3 nm. The synthesis system allows for the direct creation of thin films, enabling a range of measurements to be performed and easy implementation of this material in different devices. The chemical stability of the Si NCs is evaluated, showing relatively long-term durability thanks to hydrogen surface terminations. Optical and electrical characterization techniques, including Kelvin probe, ultraviolet photoemission spectroscopy and Mott-Schottky analysis, are employed to determine the energy band diagram of the Si NCs. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr07705b

  6. Density of States for Warped or non-Warped Energy Bands

    NASA Astrophysics Data System (ADS)

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

    The goal of this talk is to investigate when band warping affects density-of-states effective mass. Further, band ``corrugation,'' a form of band warping referring to energy dispersions that deviate ``more severely'' from being twice-differentiable at isolated critical points, may also correlate in different ways with density-of-states effective masses and other band warping parameters. In this talk, an angular effective mass formalism is developed and used to study the electronic density of states of warped and non-warped energy bands towards an application in thermoelectric transport design. We demonstrate effects of band warping and prove the superiority of the angular effective mass treatment for valence energy bands in cubic materials. We explore examples that can also be critical to precisely distinguish the contributions due to band warping and to band non-parabolicity in non-degenerate bands of thermoelectric materials that have a consequent practical interest. The presenter wished to thank the Vitreous State Laboratory.

  7. A class of monolayer metal halogenides MX2: Electronic structures and band alignments

    NASA Astrophysics Data System (ADS)

    Lu, Feng; Wang, Weichao; Luo, Xiaoguang; Xie, Xinjian; Cheng, Yahui; Dong, Hong; Liu, Hui; Wang, Wei-Hua

    2016-03-01

    With systematic first principles calculations, a class of monolayer metal halogenides MX2 (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 ZnI2 to 6.08 eV of MgCl2. 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 MgX2 (X = Cl, Br) are direct while those of other monolayers are indirect. Based on the band edge curvatures, the derived electron (me) and hole (mh) effective masses of MX2 monolayers are close to their corresponding bulk values except that the me of CdI2 is three times larger and the mh for PbI2 is twice larger. Finally, the band alignments of all the studied MX2 monolayers are provided using the vacuum level as energy reference. These theoretical results may not only introduce the monolayer metal halogenides family MX2 into the emerging two-dimensional materials, but also provide insights into the applications of MX2 in future electronic, visible and ultraviolet optoelectronic devices.

  8. Doping and strain dependence of the electronic band structure in Ge and GeSn alloys

    NASA Astrophysics Data System (ADS)

    Xu, Chi; Gallagher, James; Senaratne, Charutha; Brown, Christopher; Fernando, Nalin; Zollner, Stefan; Kouvetakis, John; Menendez, Jose

    2015-03-01

    A systematic study of the effect of dopants and strain on the electronic structure of Ge and GeSn alloys is presented. Samples were grown by UHV-CVD on Ge-buffered Si using Ge3H8 and SnD4 as the sources of Ge and Sn, and B2H6/P(GeH3)3 as dopants. High-energy critical points in the joint-density of electronic states were studied using spectroscopic ellipsometry, which yields detailed information on the strain and doping dependence of the so-called E1, E1 +Δ1 , E0' and E2 transitions. The corresponding dependencies of the lowest direct band gap E0 and the fundamental indirect band gap Eindwere studied via room-T photoluminescence spectroscopy. Of particular interest for this work were the determination of deformation potentials, band gap renormalization effects, Burstein-Moss shifts due to the presence of carriers at band minima, and the dependence of other critical point parameters, such as amplitudes and phase angles, on the doping concentration. The selective blocking of transitions due to high doping makes it possible to investigate the precise k-space location of critical points. These studies are complemented with detailed band-structure calculations within a full-zone k-dot- p approach. Supported by AFOSR under DOD AFOSR FA9550-12-1-0208 and DOD AFOSR FA9550-13-1-0022.

  9. Band-gap measurements of direct and indirect semiconductors using monochromated electrons

    SciTech Connect

    Gu Lin; Srot, Vesna; Sigle, Wilfried; Koch, Christoph; Aken, Peter van; Ruehle, Manfred; Scholz, Ferdinand; Thapa, Sarad B.; Kirchner, Christoph; Jetter, Michael

    2007-05-15

    With the development of monochromators for transmission electron microscopes, valence electron-energy-loss spectroscopy (VEELS) has become a powerful technique to study the band structure of materials with high spatial resolution. However, artifacts such as Cerenkov radiation pose a limit for interpretation of the low-loss spectra. In order to reveal the exact band-gap onset using the VEELS method, semiconductors with direct and indirect band-gap transitions have to be treated differently. For direct semiconductors, spectra acquired at thin regions can efficiently minimize the Cerenkov effects. Examples of hexagonal GaN (h-GaN) spectra acquired at different thickness showed that a correct band-gap onset value can be obtained for sample thicknesses up to 0.5 t/{lambda}. In addition, {omega}-q maps acquired at different specimen thicknesses confirm the thickness dependency of Cerenkov losses. For indirect semiconductors, the correct band-gap onset can be obtained in the dark-field mode when the required momentum transfer for indirect transition is satisfied. Dark-field VEEL spectroscopy using a star-shaped entrance aperture provides a way of removing Cerenkov effects in diffraction mode. Examples of Si spectra acquired by displacing the objective aperture revealed the exact indirect transition gap E{sub g} of 1.1 eV.

  10. Monoclinic Tungsten Oxide with {100} Facet Orientation and Tuned Electronic Band Structure for Enhanced Photocatalytic Oxidations.

    PubMed

    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. PMID:27045790

  11. Design and application of multimegawatt X-band deflectors for femtosecond electron beam diagnostics

    NASA Astrophysics Data System (ADS)

    Dolgashev, Valery A.; Bowden, Gordon; Ding, Yuantao; Emma, Paul; Krejcik, Patrick; Lewandowski, James; Limborg, Cecile; Litos, Michael; Wang, Juwen; Xiang, Dao

    2014-10-01

    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 full 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.

  12. Band-pass design optimization of piezoelectric cantilever bimorph energy harvester

    NASA Astrophysics Data System (ADS)

    Zhang, Long; Williams, Keith A.

    2011-03-01

    Piezoelectric energy harvesting has become a feasible method for powering micro portable electronics and wireless sensor networks by converting ambient vibration energy into electrical energy. As a thumb of rule, it is critical to tune the resonant frequency of the generator to the frequency of the environmental vibrations in order to induce the maximum structural deformation and then the maximum converted electrical energy through piezoelectric effect. However, it is well-known that the ambient vibrations are not usually fixed in only one single frequency and could span over a limited frequency band. In this paper, a band-pass design optimization of piezoelectric cantilever bimorph (PCB) energy harvester is presented based on the system transfer function of the PCB generator presented in a previous literature. For such an energy harvester, a group of PCB with dimensions appropriately selected can be integrated into a band-pass energy harvester working over a limited frequency band if the dimensions of piezoelectric bimorphs and proof masses are appropriately chosen. Further, the finite element analysis (FEA) of such a band-pass energy harvester is performed in ANSYS to validate the theoretical proposal. The result shows that the band-pass design optimization leads to a piezoelectric generator working over a certain frequency band while keeping outputting the relatively stable open-circuit voltage.

  13. The superatom states of fullerenes and their hybridization into the nearly free electron bands of fullerites.

    PubMed

    Zhao, Jin; Feng, Min; Yang, Jinlong; Petek, Hrvoje

    2009-04-28

    Motivated by the discovery of the superatom states of C60 molecules, we investigate the factors that influence their energy and wave function hybridization into nearly free electron bands in molecular solids. As the n = 3 solutions of the radial Schrodinger equation of the central attractive potential consisting of the short-range C atom core and the long-range collective screening potentials, respectively, located on the icosahedral C60 molecule shell and within its hollow core, superatom states are distinguished by their atom-like orbitals corresponding to different orbital angular momentum states (l = 0, 1, 2,...). Because they are less tightly bound than the pi orbitals, that is, the n = 2 states, which are often exploited in the intermolecular electron transport in aromatic organic molecule semiconductors, superatom orbitals hybridize more extensively among aggregated molecules to form bands with nearly free electron dispersion. The prospect of exploiting the strong intermolecular coupling to achieve metal-like conduction in applications such as molecular electronics may be attained by lowering the energy of superatom states from 3.5 eV for single chemisorbed C60 molecules to below the Fermi level; therefore, we study how the superatom state energies depend on factors such as their aggregation into 1D-3D solids, cage size, and exo- and endohedral doping by metal atoms. We find, indeed, that if the ionization potential of endohedral atom, such as copper, is sufficiently large, superatom states can form the conduction band in the middle of the gap between the HOMO and LUMO of the parent C60 molecule. Through a plane-wave density functional theory study, we provide insights for a new paradigm for intermolecular electronic interaction beyond the conventional one among the sp(n) hybridized orbitals of the organic molecular solids that could lead to design of novel molecular materials and quantum structures with extraordinary optical and electronic properties. PMID

  14. The Superatom States of Fullerenes and Their Hybridization into the Nearly Free Electron Bands of Fullerites

    SciTech Connect

    Zhao, Jin; Feng, Min; Yang, Jinlong; Petek, Hrvoje

    2009-04-07

    Motivated by the discovery of the superatom states of C₆₀ molecules, we investigate the factors that influence their energy and wave function hybridization into nearly free electron bands in molecular solids. As the n = 3 solutions of the radial Schro¨dinger equation of the central attractive potential consisting of the shortrange C atom core and the long-range collective screening potentials, respectively, located on the icosahedral C60 molecule shell and within its hollow core, superatom states are distinguished by their atom-like orbitals corresponding to different orbital angular momentum states (l = 0, 1, 2,...). Because they are less tightly bound than the π orbitals, that is, the n = 2 states, which are often exploited in the intermolecular electron transport in aromatic organic molecule semiconductors, superatom orbitals hybridize more extensively among aggregated molecules to form bands with nearly free electron dispersion. The prospect of exploiting the strong intermolecular coupling to achieve metal-like conduction in applications such as molecular electronics may be attained by lowering the energy of superatom states from 3.5 eV for single chemisorbed C₆₀ molecules to below the Fermi level; therefore, we study how the superatom state energies depend on factors such as their aggregation into 1D - 3D solids, cage size, and exo- and endohedral doping by metal atoms. We find, indeed, that if the ionization potential of endohedral atom, such as copper, is sufficiently large, superatom states can form the conduction band in the middle of the gap between the HOMO and LUMO of the parent C₆₀ molecule. Through a plane-wave density functional theory study, we provide insights for a new paradigm for intermolecular electronic interaction beyond the conventional one among the spn hybridized orbitals of the organic molecular solids that could lead to design of novel molecular materials and quantum structures with extraordinary optical and

  15. The brightness ratio of H Lyman-α/H2 bands in FUV auroral emissions: A diagnosis for the energy of precipitating electrons and associated magnetospheric acceleration processes applied to Saturn

    NASA Astrophysics Data System (ADS)

    Tao, Chihiro; Lamy, Laurent; Prangé, Renée.

    2014-10-01

    We propose that the ratio of the auroral brightness of H Lyman-α to that of far ultraviolet H2 and the absolute value of the H2 brightness provide good indicators of the acceleration versus nonacceleration processes for field-aligned auroral electron precipitation in the Saturn magnetosphere-ionosphere coupled system. This finding is based on model results indicating that this ratio is a decreasing function of the auroral electron energy over the whole auroral energy range, as previously suggested by Cassini observations. For electron energies above 5 keV, the results agree with the Knight relation, as in the environments of the Earth and Jupiter. On the other hand, decreasing electron flux with increasing electron energies below a few keV is also found and alternately explained as a nonacceleration reflecting the magnetospheric plasma distribution and/or wave-particle interactions.

  16. Long-term drift induced by the electronic crosstalk in Terra MODIS Band 29

    NASA Astrophysics Data System (ADS)

    Sun, Junqiang; Madhavan, Sriharsha; Xiong, Xiaoxiong; Wang, Menghua

    2015-10-01

    Terra MODerate Resolution Imaging Spectroradiometer (MODIS) is one of the key sensors in the NASA's Earth Observing System, which has successfully completed 15 years of on-orbit operation. Terra MODIS continues to collect valuable information of the Earth's energy radiation from visible to thermal infrared wavelengths. The instrument has been well characterized over its lifetime using onboard calibrators whose calibration references are traceable to the National Institute of Standards and Technology standards. In this paper, we focus on the electronic crosstalk effect of Terra MODIS band 29, a thermal emissive band (TEB) whose center wavelength is 8.55 µm. Previous works have established the mechanism to describe the effect of the electronic crosstalk in the TEB channels of Terra MODIS. This work utilizes the established methodology to apply to band 29. The electronic crosstalk is identified and characterized using the regularly scheduled lunar observations. The moon being a near-pulse-like source allowed easy detection of extraneous signals around the actual Moon surface. First, the crosstalk-transmitting bands are identified along with their amplitudes. The crosstalk effect then is characterized using a moving average mechanism that allows a high fidelity of the magnitude to be corrected. The lunar-based analysis unambiguously shows that the crosstalk contamination is becoming more severe in recent years and should be corrected in order to maintain calibration quality for the affected spectral bands. Finally, two radiometrically well-characterized sites, Pacific Ocean and Libya 1 desert, are used to assess the impact of crosstalk effect. It is shown that the crosstalk contamination induces a long-term upward drift of 1.5 K in band 29 brightness temperature of MODIS Collection 6 L1B, which could significantly impact the science products. The crosstalk effect also induces strong detector-to-detector differences, which result in severe stripping in the Earth view

  17. Electronic d-band properties of gold nanoclusters grown on amorphous carbon

    NASA Astrophysics Data System (ADS)

    Visikovskiy, Anton; Matsumoto, Hisashi; Mitsuhara, Kei; Nakada, Toshitaka; Akita, Tomoki; Kido, Yoshiaki

    2011-04-01

    The electronic d-band properties are important factors for the emerging catalytic activity of Au nanoclusters of sub-5-nm size. We analyzed the d-band properties of Au nanoclusters grown on amorphous carbon supports by photoelectron spectroscopy using synchrotron-radiation light coupled with high-resolution ion scattering spectrometry which enables us to estimate the size and shape of Au nanoclusters. The d-band width (Wd), d-band center position (Ed), and apparent 5d3/2-d5/2 spin-orbit splitting (ESO) were determined as a function of a number of Au atoms per cluster (nA) and an average coordination number (nC) in a wide range (11band narrowing which is caused by hybridization of fewer wave functions of the valence electrons. However, Ed shifts to the higher binding energy side with decreasing cluster size. The rapid movement of Ed is attributed to the dynamic final-state effect, which results in higher binding energy shifts of core and valence states due to a positive hole created after photoelectron emission. We have estimated the contribution from the final-state effect and derived the approximated initial-state spectra. Modified data, however, still show a slight movement of the d-band center away from the Fermi level (EF) although the Ed values for Au nanoclusters are closer to EF compared to the bulk value. This behavior is ascribed to the contraction of average Au-Au bond length with decreasing cluster size.

  18. Electronic d-band properties of gold nanoclusters grown on amorphous carbon

    SciTech Connect

    Visikovskiy, Anton; Matsumoto, Hisashi; Mitsuhara, Kei; Nakada, Toshitaka; Kido, Yoshiaki; Akita, Tomoki

    2011-04-15

    The electronic d-band properties are important factors for the emerging catalytic activity of Au nanoclusters of sub-5-nm size. We analyzed the d-band properties of Au nanoclusters grown on amorphous carbon supports by photoelectron spectroscopy using synchrotron-radiation light coupled with high-resolution ion scattering spectrometry which enables us to estimate the size and shape of Au nanoclusters. The d-band width (W{sub d}), d-band center position (E{sub d}), and apparent 5d{sub 3/2}-d{sub 5/2} spin-orbit splitting (E{sub SO}) were determined as a function of a number of Au atoms per cluster (n{sub A}) and an average coordination number (n{sub C}) in a wide range (11band narrowing which is caused by hybridization of fewer wave functions of the valence electrons. However, E{sub d} shifts to the higher binding energy side with decreasing cluster size. The rapid movement of E{sub d} is attributed to the dynamic final-state effect, which results in higher binding energy shifts of core and valence states due to a positive hole created after photoelectron emission. We have estimated the contribution from the final-state effect and derived the approximated initial-state spectra. Modified data, however, still show a slight movement of the d-band center away from the Fermi level (E{sub F}) although the E{sub d} values for Au nanoclusters are closer to E{sub F} compared to the bulk value. This behavior is ascribed to the contraction of average Au-Au bond length with decreasing cluster size.

  19. Quantitative analysis on electric dipole energy in Rashba band splitting

    NASA Astrophysics Data System (ADS)

    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.

  20. Banded structures in electron pitch angle diffusion coefficients from resonant wave-particle interactions

    NASA Astrophysics Data System (ADS)

    Tripathi, A. K.; Singhal, R. P.; Khazanov, G. V.; Avanov, L. A.

    2016-04-01

    Electron pitch angle (Dαα) and momentum (Dpp) 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 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 Dαα 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 Dαα coefficients. For chorus waves, Dpp coefficients are about an order of magnitude smaller than Dαα coefficients for the case n ≠ 0. In case of Landau resonance, the values of Dpp coefficient are generally larger than the values of Dαα 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 +3, whereas for whistler mode waves, the frequencies have been calculated for angle 10° and Landau

  1. Electronic band gaps and transport properties in periodically alternating mono- and bi-layer graphene superlattices

    NASA Astrophysics Data System (ADS)

    Fan, Xiong; Huang, Wenjun; Ma, Tianxing; Wang, Li-Gang; Lin, Hai-Qing

    2015-12-01

    We investigate the electronic band structure and transport properties of periodically alternating mono- and bi-layer graphene superlattices (MBLG SLs). In such MBLG SLs, there exists a zero-averaged wave vector (zero-\\overline{k} ) gap that is insensitive to the lattice constant. This zero-\\overline{k} gap can be controlled by changing both the ratio of the potential widths and the interlayer coupling coefficient of the bilayer graphene. We also show that there exist extra Dirac points; the conditions for these extra Dirac points are presented analytically. Lastly, we demonstrate that the electronic transport properties and the energy gap of the first two bands in MBLG SLs are tunable through adjustment of the interlayer coupling and the width ratio of the periodic mono- and bi-layer graphene.

  2. Electronic band gaps and transport properties in periodically alternating mono- and bi-layer graphene superlattices

    NASA Astrophysics Data System (ADS)

    Fan, Xiong; Huang, Wenjun; Ma, Tianxing; Wang, Li-Gang; Lin, Hai-Qing

    We investigated electronic band structure and transport properties of periodically alternating mono- and bi-layer graphene superlattices (MBLG SLs). In such MBLG SLs, there exists the zero-averaged wave vector (zero- k) gap, which is insensitive to the lattice constant, and this zero- k gap can be controlled via changing both the ratio of potentials' widths and the interlayer coupling coefficient of bilayer graphene. It is also found that there exist the extra Dirac points and their conditions are analytically presented. Lastly, it shows that the electronic transport properties and the energy gap (Eg) of the first two bands in MBLG SLs are tunable by the interlayer coupling and the widths' ratio of the periodic mono- and bi-layer graphene.

  3. Quantification of electronic band gap and surface states on FeS2(100)

    NASA Astrophysics Data System (ADS)

    Herbert, F. W.; Krishnamoorthy, A.; Van Vliet, K. J.; Yildiz, B.

    2013-12-01

    The interfacial electronic properties and charge transfer characteristics of pyrite, FeS2, are greatly influenced by the presence of electronic states at the crystal free surface. We investigate the surface electronic structure of FeS2 (100) using scanning tunneling spectroscopy (STS) and interpret the results using tunneling current simulations informed by density functional theory. Intrinsic, dangling bond surface states located at the band edges reduce the fundamental band gap Eg from 0.95 eV in bulk FeS2 to 0.4 ± 0.1 eV at the surface. Extrinsic surface states from sulfur and iron defects contribute to Fermi level pinning but, due to their relatively low density of states, no detectable tunneling current was measured at energies within the intrinsic surface Eg. These findings help elucidate the nature of energy alignment for electron transfer processes at pyrite surfaces, which are relevant to evaluation of electrochemical processes including corrosion and solar energy conversion.

  4. 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.

  5. Manifestation of Structure of Electron Bands in Double-Resonant Raman Spectra of Single-Walled Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Stubrov, Yurii; Nikolenko, Andrii; Gubanov, Viktor; Strelchuk, Viktor

    2016-01-01

    Micro-Raman spectra of single-walled carbon nanotubes in the range of two-phonon 2D bands are investigated in detail. The fine structure of two-phonon 2D bands in the low-temperature Raman spectra of the mixture and individual single-walled carbon nanotubes is considered as the reflection of structure of their π-electron zones. The dispersion behavior of 2D band fine structure components in the resonant Raman spectra of single-walled carbon nanotube mixture is studied depending on the energy of excitating photons. The role of incoming and outgoing electron-phonon resonances in the formation of 2D band fine structure in Raman spectra of single-walled carbon nanotubes is analyzed. The similarity of dispersion behavior of 2D phonon bands in single-walled carbon nanotubes, one-layer graphene, and bulk graphite is discussed.

  6. Manifestation of Structure of Electron Bands in Double-Resonant Raman Spectra of Single-Walled Carbon Nanotubes.

    PubMed

    Stubrov, Yurii; Nikolenko, Andrii; Gubanov, Viktor; Strelchuk, Viktor

    2016-12-01

    Micro-Raman spectra of single-walled carbon nanotubes in the range of two-phonon 2D bands are investigated in detail. The fine structure of two-phonon 2D bands in the low-temperature Raman spectra of the mixture and individual single-walled carbon nanotubes is considered as the reflection of structure of their π-electron zones. The dispersion behavior of 2D band fine structure components in the resonant Raman spectra of single-walled carbon nanotube mixture is studied depending on the energy of excitating photons. The role of incoming and outgoing electron-phonon resonances in the formation of 2D band fine structure in Raman spectra of single-walled carbon nanotubes is analyzed. The similarity of dispersion behavior of 2D phonon bands in single-walled carbon nanotubes, one-layer graphene, and bulk graphite is discussed. PMID:26729220

  7. Transition-metal-substituted indium thiospinels as novel intermediate-band materials: prediction and understanding of their electronic properties.

    PubMed

    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. PMID:18764346

  8. Electronic Band Structure and Optical Properties of Srn+1TinO3n+1 Ruddlesden-Popper Homologous Series

    NASA Astrophysics Data System (ADS)

    Reshak, Ali Hussain; Auluck, Sushil; Kityk, Ivan

    2008-07-01

    State-of-the-art calculations of electronic band structures, density of states and frequency-dependent optical properties have been reported for Srn+1TinO3n+1 (n=1, 2, 3, ∞) compounds. These materials possess indirect wide energy band gaps. The frequency dependent optical properties of n=1,2,3 compounds show considerable anisotropy and positive birefringence. The conduction band minimum is originates from Ti-d states, while the valence band maximum is governed by O-p states. The bandwidth of the Ti-d states is responsible for the decrease in the energy band gap as n changes from 1 to 2, 3, and ∞. We have analyzed the degree of hybridization on the basis of the ratio of the orbital overlapping within the muffin tin sphere.

  9. Electronic crosstalk in Terra MODIS thermal emissive bands

    NASA Astrophysics Data System (ADS)

    Sun, Junqiang; Madhavan, Sriharsha; Xiong, Xiaoxiong; Wang, Menghua

    2015-09-01

    The MODerate-resolution Imaging Spectroradiometer (MODIS) is a legacy Earth remote sensing instrument in the National Aeronautics and Space Administration (NASA) Earth Observing System (EOS). The first MODIS instrument was launched in December 1999 on board the Terra spacecraft. MODIS has 36 bands, among which bands 20-25 and bands 27-36 are thermal emissive bands covering a wavelength range from 3.7μm to 14.2μm. It has been found that there are severe contaminations in Terra bands 27-30 (6.7 μm - 9.73 μm) due to crosstalk of signals among themselves. The crosstalk effect induces strong striping artifacts in the Earth View (EV) images and causes large long-term drifts in the EV brightness temperature (BT) in these bands. An algorithm using a linear approximation derived from on-orbit lunar observations has been developed to correct the crosstalk effect for them. It was demonstrated that the crosstalk correction can substantially reduce the striping noise in the EV images and significantly remove the long-term drifts in the EV BT in the Long Wave InfraRed (LWIR) water vapor channels (bands 27-28). In this paper, the crosstalk correction algorithm previously developed is applied to correct the crosstalk effect in the remaining LWIR bands 29 and 30. The crosstalk correction successfully reduces the striping artifact in the EV images and removes long-term drifts in the EV BT in bands 29-30 as was done similarly for bands 27-28. The crosstalk correction algorithm can thus substantially improve both the image quality and the radiometric accuracy of the Level 1B (L1B) products of the LWIR PV bands, bands 27-30. From this study it is also understood that other Terra MODIS thermal emissive bands are contaminated by the crosstalk effect and that the algorithm can be applied to these bands for crosstalk correction.

  10. Evidence of Eu{sup 2+} 4f electrons in the valence band spectra of EuTiO{sub 3} and EuZrO{sub 3}

    SciTech Connect

    Kolodiazhnyi, T.; Valant, M.; Williams, J. R.; Bugnet, M.; Botton, G. A.; Ohashi, N.; Sakka, Y.

    2012-10-15

    We report on optical band gap and valence electronic structure of two Eu{sup 2+}-based perovskites, EuTiO{sub 3} and EuZrO{sub 3} as revealed by diffuse optical scattering, electron energy loss spectroscopy, and valence-band x-ray photoelectron spectroscopy. The data show good agreement with the first-principles studies in which the top of the valence band structure is formed by the narrow Eu 4f{sup 7} electron band. The O 2p band shows the features similar to those of the Ba(Sr)TiO{sub 3} perovskites except that it is shifted to higher binding energies. Appearance of the Eu{sup 2+} 4f{sup 7} band is a reason for narrowing of the optical band gap in the title compounds as compared to their Sr-based analogues.

  11. Electronic band structure calculations of bismuth-antimony nanowires

    NASA Astrophysics Data System (ADS)

    Levin, Andrei; Dresselhaus, Mildred

    2012-02-01

    Alloys of bismuth and antimony received initial interest due to their unmatched low-temperature thermoelectric performance, and have drawn more recent attention as the first 3D topological insulators. One-dimensional bismuth-antimony (BiSb) nanowires display interesting quantum confinement effects, and are expected to exhibit even better thermoelectric properties than bulk BiSb. Due to the small, anisotropic carrier effective masses, the electronic properties of BiSb nanowires show great sensitivity to nanowire diameter, crystalline orientation, and alloy composition. We develop a theoretical model for calculating the band structure of BiSb nanowires. For a given crystalline orientation, BiSb nanowires can be in the semimetallic, direct semiconducting, or indirect semiconducting phase, depending on nanowire diameter and alloy composition. These ``phase diagrams'' turn out to be remarkably similar among the different orientations, which is surprising in light of the anisotropy of the bulk BiSb Fermi surface. We predict a novel direct semiconducting phase for nanowires with diameter less than ˜15 nm, over a narrow composition range. We also find that, in contrast to the bulk and thin film BiSb cases, a gapless state with Dirac dispersion cannot be realized in BiSb nanowires.

  12. Band Alignment and Controllable Electron Migration between Rutile and Anatase TiO2

    PubMed Central

    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

  13. Surface-plasmon enhanced photodetection at communication band based on hot electrons

    SciTech Connect

    Wu, Kai; Zhan, Yaohui E-mail: xfli@suda.edu.cn; Wu, Shaolong; Deng, Jiajia; Li, Xiaofeng E-mail: xfli@suda.edu.cn

    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-step 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.

  14. A broad-band VLF-burst associated with ring-current electrons. [geomagnetic storms

    NASA Technical Reports Server (NTRS)

    Maeda, K.

    1982-01-01

    Frequency band broadening takes place just outside of the nighttime plasmasphere, where the density of cold plasma is known to be very low during the later phase of a geomagnetic storm. Instead of the gradual broadening of several hours duration, a burst type broadening of VLF emission lasting less than ten minutes was observed by Explorer 45 in a similar location. The magnetic field component of this emission is very weak and the frequency spreads below the local half electron cyclotron frequency. Corresponding enhancement of the anisotropic ring current electrons is also very sudden and limited below the order of 10 keV without significant velocity dispersion, in contrast to the gradual broadening events. The cause of this type of emission band spreading can be attributed to the generation of the quasielectrostatic whistler mode emission of short wavelength by hot bimaxwellian electrons surging into the domain of relatively low density magnetized cold plasma. The lack of energy dispersion in the enhanced electrons indicates that the inner edge of the plasma sheet, the source of these hot electrons, is not far from the location of this event.

  15. Band-to-band tunneling distance analysis in the heterogate electron-hole bilayer tunnel field-effect transistor

    NASA Astrophysics Data System (ADS)

    Padilla, J. L.; Palomares, A.; Alper, C.; Gámiz, F.; Ionescu, A. M.

    2016-01-01

    In this work, we analyze the behavior of the band-to-band tunneling distance between electron and hole subbands resulting from field-induced quantum confinement in the heterogate electron-hole bilayer tunnel field-effect transistor. We show that, analogously to the explicit formula for the tunneling distance that can be easily obtained in the semiclassical framework where the conduction and valence band edges are allowed states, an equivalent analytical expression can be derived in the presence of field-induced quantum confinement for describing the dependence of the tunneling distance on the body thickness and material properties of the channel. This explicit expression accounting for quantum confinement holds valid provided that the potential wells for electrons and holes at the top and bottom of the channel can be approximated by triangular profiles. Analytical predictions are compared to simulation results showing very accurate agreement.

  16. Band-structure-based collisional model for electronic excitations in ion-surface collisions

    SciTech Connect

    Faraggi, M.N.; Gravielle, M.S.; Alducin, M.; Silkin, V.M.; Juaristi, J.I.

    2005-07-15

    Energy loss per unit path in grazing collisions with metal surfaces is studied by using the collisional and dielectric formalisms. Within both theories we make use of the band-structure-based (BSB) model to represent the surface interaction. The BSB approach is based on a model potential and provides a precise description of the one-electron states and the surface-induced potential. The method is applied to evaluate the energy lost by 100 keV protons impinging on aluminum surfaces at glancing angles. We found that when the realistic BSB description of the surface is used, the energy loss obtained from the collisional formalism agrees with the dielectric one, which includes not only binary but also plasmon excitations. The distance-dependent stopping power derived from the BSB model is in good agreement with available experimental data. We have also investigated the influence of the surface band structure in collisions with the Al(100) surface. Surface-state contributions to the energy loss and electron emission probability are analyzed.

  17. Narrow-band Electrostatic Noise generated by an electron velocity space hole

    NASA Technical Reports Server (NTRS)

    Richard, Robert L.; Ashour-Abdalla, Maha; Coroniti, Ferdinand V.

    1993-01-01

    Narrow-band Electrostatic Noise (NEN) is a common occurrence in the Earth's distant magnetotail. NEN is observed in a frequency range (100-316 Hz) that falls roughly between the electron and ion plasma frequencies. This mode may result from holes in the electron distribution function associated with slow shocks. An instability that is associated with this mode is studied using numerical simulations. The growth of the instability depends on the size and shape of the hole. The hole mode can also be driven unstable by either an anisotropy in the electron distribution function or an ion beam. In all these cases the instability saturates at a low level and only a fraction of the available free energy is released.

  18. Generation of Intense Narrow-Band Tunable Terahertz Radiation from Highly Bunched Electron Pulse Train

    NASA Astrophysics Data System (ADS)

    Li, Heting; Lu, Yalin; He, Zhigang; Jia, Qika; Wang, Lin

    2016-07-01

    We present the analysis and start-to-end simulation of an intense narrow-band terahertz (THz) source with a broad tuning range of radiation frequency, using a single-pass free electron laser (FEL) driven by a THz-pulse-train photoinjector. The fundamental radiation frequency, corresponding to the spacing between the electron microbunches, can be easily tuned by varying the spacing time between the laser micropulses. Since the prebunched electron beam is highly bunched at the first several harmonics, with the harmonic generation technique, the radiation frequency range can be further enlarged by several times. The start-to-end simulation results show that this FEL is capable of generating a few tens megawatts power, several tens micro-joules pulse energy, and a few percent bandwidth at the frequencies of 0.5-5 THz. In addition, several practical issues are considered.

  19. Flat electronic bands in fractal-kagomé network and the effect of perturbation

    NASA Astrophysics Data System (ADS)

    Nandy, Atanu; Chakrabarti, Arunava

    2016-05-01

    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 have 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.

  20. Strain-Induced Energy Band Gap Opening in Two-Dimensional Bilayered Silicon Film

    NASA Astrophysics Data System (ADS)

    Ji, Z.; Zhou, R.; Lew Yan Voon, L. C.; Zhuang, Y.

    2016-06-01

    This work presents a theoretical study of the structural and electronic properties of bilayered silicon film (BiSF) under in-plane biaxial strain/stress using density functional theory (DFT). Atomic structures of the two-dimensional (2-D) silicon films are optimized by using both the local-density approximation (LDA) and generalized gradient approximation (GGA). In the absence of strain/stress, five buckled hexagonal honeycomb structures of the BiSF with triangular lattice have been obtained as local energy minima, and their structural stability has been verified. These structures present a Dirac-cone shaped energy band diagram with zero energy band gaps. Applying a tensile biaxial strain leads to a reduction of the buckling height. Atomically flat structures with zero buckling height have been observed when the AA-stacking structures are under a critical biaxial strain. Increase of the strain between 10.7% and 15.4% results in a band-gap opening with a maximum energy band gap opening of ˜0.17 eV, obtained when a 14.3% strain is applied. Energy band diagrams, electron transmission efficiency, and the charge transport property are calculated. Additionally, an asymmetric energetically favorable atomic structure of BiSF shows a non-zero band gap in the absence of strain/stress and a maximum band gap of 0.15 eV as a -1.71% compressive strain is applied. Both tensile and compressive strain/stress can lead to a band gap opening in the asymmetric structure.

  1. Electronic band structure effects in monolayer, bilayer, and hybrid graphene structures

    NASA Astrophysics Data System (ADS)

    Puls, Conor

    Since its discovery in 2005, graphene has been the focus of intense theoretical and experimental study owing to its unique two-dimensional band structure and related electronic properties. In this thesis, we explore the electronic properties of graphene structures from several perspectives including the magnetoelectrical transport properties of monolayer graphene, gap engineering and measurements in bilayer graphene, and anomalous quantum oscillation in the monolayer-bilayer graphene hybrids. We also explored the device implications of our findings, and the application of some experimental techniques developed for the graphene work to the study of a complex oxide, Ca3Ru2O7, exhibiting properties of strongly correlated electrons. Graphene's high mobility and ballistic transport over device length scales, make it suitable for numerous applications. However, two big challenges remain in the way: maintaining high mobility in fabricated devices, and engineering a band gap to make graphene compatible with logical electronics and various optical devices. We address the first challenge by experimentally evaluating mobilities in scalable monolayer graphene-based field effect transistors (FETs) and dielectric-covered Hall bars. We find that the mobility is limited in these devices, and is roughly inversely proportional to doping. By considering interaction of graphene's Dirac fermions with local charged impurities at the interface between graphene and the top-gate dielectric, we find that Coulomb scattering is responsible for degraded mobility. Even in the cleanest devices, a band gap is still desirable for electronic applications of graphene. We address this challenge by probing the band structure of bilayer graphene, in which a field-tunable energy band gap has been theoretically proposed. We use planar tunneling spectroscopy of exfoliated bilayer graphene flakes demonstrate both measurement and control of the energy band gap. We find that both the Fermi level and

  2. Band structure and electron-phonon coupling in H3S : A tight-binding model

    NASA Astrophysics Data System (ADS)

    Ortenzi, L.; Cappelluti, E.; Pietronero, L.

    2016-08-01

    We present a robust tight-binding description, based on the Slater-Koster formalism, of the band structure of H3S in the Im3 ¯m structure, stable in the range of pressure P =180 -220 GPa. We show that the interatomic hopping between the 3 s and 3 p orbitals (and partially between the 3 p orbitals themselves) of sulfur is fundamental to capturing the relevant physics associated with the Van Hove singularities close to the Fermi level. Comparing the model so defined with density functional theory calculations we obtain a very good agreement not only of the overall band structure but also of the low-energy states and the Fermi surface properties. The description in terms of Slater-Koster parameters permits us also to evaluate at a microscopic level a hopping-resolved linear electron-lattice coupling which can be employed for further tight-binding analyses also at a local scale.

  3. Electronic and thermoelectric properties of van der Waals materials with ring-shaped valence bands

    SciTech Connect

    Wickramaratne, Darshana E-mail: rlake@ece.ucr.edu; Lake, Roger K. E-mail: rlake@ece.ucr.edu; Zahid, Ferdows

    2015-08-21

    The valence band of a variety of few-layer, two-dimensional materials consist of a ring of states in the Brillouin zone. The energy-momentum relation has the form of a “Mexican hat” or a Rashba dispersion. The two-dimensional density of states is singular at or near the band edge, and the band-edge density of modes turns on nearly abruptly as a step function. The large band-edge density of modes enhances the Seebeck coefficient, the power factor, and the thermoelectric figure of merit ZT. Electronic and thermoelectric properties are determined from ab initio calculations for few-layer III–VI materials GaS, GaSe, InS, InSe, for Bi{sub 2}Se{sub 3}, for monolayer Bi, and for bilayer graphene as a function of vertical field. The effect of interlayer coupling on these properties in few-layer III–VI materials and Bi{sub 2}Se{sub 3} is described. Analytical models provide insight into the layer dependent trends that are relatively consistent for all of these few-layer materials. Vertically biased bilayer graphene could serve as an experimental test-bed for measuring these effects.

  4. Analytic band Monte Carlo model for electron transport in Si including acoustic and optical phonon dispersion

    NASA Astrophysics Data System (ADS)

    Pop, Eric; Dutton, Robert W.; Goodson, Kenneth E.

    2004-11-01

    We describe the implementation of a Monte Carlo model for electron transport in silicon. The model uses analytic, nonparabolic electron energy bands, which are computationally efficient and sufficiently accurate for future low-voltage (<1V) nanoscale device applications. The electron-lattice scattering is incorporated using an isotropic, analytic phonon-dispersion model, which distinguishes between the optical/acoustic and the longitudinal/transverse phonon branches. We show that this approach avoids introducing unphysical thresholds in the electron distribution function, and that it has further applications in computing detailed phonon generation spectra from Joule heating. A set of deformation potentials for electron-phonon scattering is introduced and shown to yield accurate transport simulations in bulk silicon across a wide range of electric fields and temperatures. The shear deformation potential is empirically determined at Ξu=6.8eV, and consequently, the isotropically averaged scattering potentials with longitudinal and transverse acoustic phonons are DLA=6.39eV and DTA=3.01eV, respectively, in reasonable agreement with previous studies. The room-temperature electron mobility in strained silicon is also computed and shown to be in better agreement with the most recent phonon-limited data available. As a result, we find that electron coupling with g-type phonons is about 40% lower, and the coupling with f-type phonons is almost twice as strong as previously reported.

  5. Extreme sensitivity of the electric-field-induced band gap to the electronic topological transition in sliding bilayer graphene

    PubMed Central

    Lee, Kyu Won; Lee, Cheol Eui

    2015-01-01

    We have investigated the effect of electronic topological transition on the electric field-induced band gap in sliding bilayer graphene by using the density functional theory calculations. The electric field-induced band gap was found to be extremely sensitive to the electronic topological transition. At the electronic topological transition induced by layer sliding, four Dirac cones in the Bernal-stacked bilayer graphene reduces to two Dirac cones with equal or unequal Dirac energies depending on the sliding direction. While the critical electric field required for the band gap opening increases with increasing lateral shift for the two Dirac cones with unequal Dirac energies, the critical field is essentially zero with or without a lateral shift for the two Dirac cones with equal Dirac energies. The critical field is determined by the Dirac energy difference and the electronic screening effect. The electronic screening effect was also found to be enhanced with increasing lateral shift, apparently indicating that the massless helical and massive chiral fermions are responsible for the perfect and imperfect electronic screening, respectively. PMID:26635178

  6. Photoconductivities from band states and a dissipative electron dynamics: Si(111) without and with adsorbed Ag clusters

    NASA Astrophysics Data System (ADS)

    Vazhappilly, Tijo; Hembree, Robert H.; Micha, David A.

    2016-01-01

    A new general computational procedure is presented to obtain photoconductivities starting from atomic structures, combining ab initio electronic energy band states with populations from density matrix theory, and implemented for a specific set of materials based on Si crystalline slabs and their nanostructured surfaces without and with adsorbed Ag clusters. The procedure accounts for charge mobility in semiconductors in photoexcited states, and specifically electron and hole photomobilities at Si(111) surfaces with and without adsorbed Ag clusters using ab initio energy bands and orbitals generated from a generalized gradient functional, however with excited energy levels modified to provide correct bandgaps. Photoexcited state populations for each band and carrier type were generated using steady state solution of a reduced density matrix which includes dissipative medium effects. The present calculations provide photoexcited electronic populations and photoinduced mobilities resulting from applied electric fields and obtained from the change of driven electron energies with their electronic momentum. Extensive results for Si slabs with 8 layers, without and with adsorbed Ag clusters, show that the metal adsorbates lead to substantial increases in the photomobility and photoconductivity of electrons and holes.

  7. Photoconductivities from band states and a dissipative electron dynamics: Si(111) without and with adsorbed Ag clusters.

    PubMed

    Vazhappilly, Tijo; Hembree, Robert H; Micha, David A

    2016-01-14

    A new general computational procedure is presented to obtain photoconductivities starting from atomic structures, combining ab initio electronic energy band states with populations from density matrix theory, and implemented for a specific set of materials based on Si crystalline slabs and their nanostructured surfaces without and with adsorbed Ag clusters. The procedure accounts for charge mobility in semiconductors in photoexcited states, and specifically electron and hole photomobilities at Si(111) surfaces with and without adsorbed Ag clusters using ab initio energy bands and orbitals generated from a generalized gradient functional, however with excited energy levels modified to provide correct bandgaps. Photoexcited state populations for each band and carrier type were generated using steady state solution of a reduced density matrix which includes dissipative medium effects. The present calculations provide photoexcited electronic populations and photoinduced mobilities resulting from applied electric fields and obtained from the change of driven electron energies with their electronic momentum. Extensive results for Si slabs with 8 layers, without and with adsorbed Ag clusters, show that the metal adsorbates lead to substantial increases in the photomobility and photoconductivity of electrons and holes. PMID:26772554

  8. Corrected electron inelastic mean free paths (IMFPs) for selected wide band semiconductors

    NASA Astrophysics Data System (ADS)

    Krawczyk, M.

    2008-03-01

    Elastic peak electron spectroscopy (EPES) has been widely used to determine the electron inelastic mean free paths (IMFPs) in solids. In this work, we investigated quantitatively the influence of surface excitations on electron IMFPs determined by EPES. We used IMFPs obtained from the early EPES measurements of the electron elastic backscattering probability from GaN and Cd0.88Mn0.12 Te wideband-gap semiconductors, and the Ni standard in the energy range 200-2000 eV. The total surface-excitation parameter (SEP) was evaluated using Chen and Werner approaches, and was applied for correcting the EPES IMFPs. These corrected values were then compared with those predicted by the TPP-2M formula. We found that implementation of the surface-excitation correction improved agreement between the resulting IMFPs for selected wide band semiconductors and the TPP-2M values at low-energy (E > 500 eV) electrons. The extent to which the IMFPs measured by EPES differ from the corresponding bulk values (on account of surface excitations) was found to depend on the semiconductor material with finite surface. Our results also clearly demonstrated the importance of accounting for surface excitations for accuracy of the IMFPs measured for GaN.

  9. Temperature dependence of band gaps in semiconductors: Electron-phonon interaction

    NASA Astrophysics Data System (ADS)

    Bhosale, J.; Ramdas, A. K.; Burger, A.; Muñoz, A.; Romero, A. H.; Cardona, M.; Lauck, R.; Kremer, R. K.

    2012-11-01

    We have theoretically investigated, by ab initio techniques, the phonon properties of several semiconductors with chalcopyrite structure. Comparison with experiments has led us to distinguish between materials with d electrons in the valence band (e.g., CuGaS2, AgGaS2) and those without d electrons (e.g., ZnSnAs2). The former exhibit a rather peculiar nonmonotonic temperature dependence of the energy gap which, so far, has resisted cogent theoretical description. We analyze this nonmonotonic temperature dependence by fitting two Bose-Einstein oscillators with weights of opposite sign leading to an increase at low temperatures and a decrease at higher temperatures and find that the energy of the former correlates well with characteristic peaks in the phonon density of states associated with low-energy vibrations of the d-electron elements. We hope that this work will encourage theoretical investigations of the electron-phonon interaction in this direction, especially of the current ab initio type.

  10. Physical properties and electronic band structure of noncentrosymmetric Th7Co3 superconductor.

    PubMed

    Sahakyan, M; Tran, V H

    2016-05-25

    The physical properties of the noncentrosymmetric superconductor Th7Co3 have been investigated by means of ac-magnetic susceptibility, magnetization, specific heat, electrical resistivity, magnetoresistance and Hall effect measurements. From these data it is established that Th7Co3 is a dirty type-II superconductor with [Formula: see text] K, [Formula: see text] and moderate electron-phonon coupling [Formula: see text]. Some evidences for anisotropic superconducting gap are found, including e.g. reduced specific heat jump ([Formula: see text]) at T c, diminished superconducting energy gap ([Formula: see text]) as compared to the BCS values, power law field dependence of the Sommerfeld coefficient at 0.4 K ([Formula: see text]), and a concave curvature of the [Formula: see text] line. The magnitudes of the thermodynamic critical field and the energy gap are consistent with mean-squared anisotropy parameter [Formula: see text]. The electronic specific heat in the superconducting state is reasonably fitted to an oblate spheroidal gap model. Calculations of scalar relativistic and fully relativistic electronic band structures reveal considerable differences in the degenerate structure, resulting from asymmetric spin-orbit coupling (ASOC). A large splitting energy of spin-up spin-down bands at the Fermi level E F, [Formula: see text] meV is observed and a sizeable ratio [Formula: see text] could classify the studied compound into the class of noncentrosymmetric superconductors with strong ASOC. The noncentrosymmetry of the crystal structure and the atomic relativistic effects are both responsible for an importance of ASOC in Th7Co3. The calculated results for the density of states show a Van Hove singularity just below E F and dominant role of the 6d electrons of Th to the superconductivity. PMID:27120582

  11. Electronic band structure calculation of GaNAsBi alloys and effective mass study

    NASA Astrophysics Data System (ADS)

    Habchi, M. M.; Ben Nasr, A.; Rebey, A.; El Jani, B.

    2013-11-01

    Electronic band structures of GaNxAs1-x-yBiy dilute nitrides-bismides have been determined theoretically within the framework of the band anticrossing (BAC) model and k ṡ p method. We have developed computer codes based on our extended BAC model, denoted (16 × 16), in which the dimension of the used states basis was equal to 16. We have investigated the band gap and the spin orbit splitting as a function of Bi composition for alloys lattice matched to GaAs. We have found that the substitution of As element by N and Bi impurities leads to a significant reduction of band gap energy by roughly 198 meV/%Bi. Meanwhile, spin orbit splitting increases by 56 meV/%Bi regardless N content. There is an excellent agreement between the model predictions and experiment reported in the literature. In addition, alloys compositions and oscillator strengths of transition energies have been calculated for GaNAsBi alloys which represent active zone of temperature insensitive (1.55 μm and 1.3 μm) wavelength laser diodes intended for optical fiber communications. A crossover at about 0.6 eV has occurred between Eg and Δso of GaN.039As.893Bi.068. When the quaternary is lattice mismatched to GaAs, resonance energy increases with Bi content if N content decreases. On the other hand, effective mass behavior of carriers at Γ point has been discussed with respect to alloy composition, k-directions and lattice mismatch.

  12. Finding the bare band: Electron coupling to two phonon modes in potassium-doped graphene on Ir(111)

    NASA Astrophysics Data System (ADS)

    Pletikosić, I.; Kralj, M.; Milun, M.; Pervan, P.

    2012-04-01

    We analyze renormalization of the π* band of n-doped epitaxial graphene on Ir(111) induced by electron-phonon coupling. Our procedure of extracting the bare band relies on recursive self-consistent refining of the functional form of the bare band until the convergence. We demonstrate that the components of the self-energy, as well as the spectral intensity obtained from angle-resolved photoelectron spectroscopy, show that the renormalization is due to the coupling to two distinct phonon excitations. From the velocity renormalization and an increase of the imaginary part of the self-energy we find the electron-phonon coupling constant to be ˜0.2, which is in fair agreement with a previous study of the same system, despite the notable difference in the width of spectroscopic curves. Our experimental results also suggest that potassium intercalated between graphene and Ir(111) does not introduce any additional increase of the quasiparticle scattering rate.

  13. Shallow electron traps in alkali halide crystals: Mollwo-Ivey relations of the optical absorption bands

    NASA Astrophysics Data System (ADS)

    Ziraps, Valters

    2001-03-01

    Evidences are given that two classes of the transient IR- absorption bands: (a) with max. at 0.27-0.36 eV in NaCl, KCl, KBr, KI and RbCl (due to shallow electron traps according G. Jacobs or due to bound polarons according E.V. Korovkin and T.A. Lebedkina) and (b) with max. at 0.15-0.36 eV in NaI, NaBr, NaCl:I, KCl:I, RbCl:I and RbBr:I (due to on-center STE localized at iodine dimer according M. Hirai and collaborators) are caused by the same defect- atomic alkali impurity center [M+]c0e- (electron e- trapped by a substitutional smaller size alkali cation impurity [M+]c0). The Mollwo-Ivey plots (for the transient IR-absorption bands) of the zero-phonon line energy E0 (for NaCl, KCl, KBr, RbCl and NaBr, KCl:I) and/or the low-energy edge valued E0 (for NaI, RbCl:I, RbBr:I) versus anion-cation distance (d) evidence that two types of the [M+]c0e- centers are predominant: (a) [Na+]c0e- in the KX and RbX host crystals with the relation E0approximately equals 6.15/d2.74, (b) [Li+]c03- in the NaX host crystals - E0approximately equals 29.4/d4.72. The Mollwo-Ivey relation E0approximately equals 18.36/d(superscript 2.70 is fulfilled as well for the F' band in NaCl, KCl, KBr, KI, RbCl, RbI if we use the F' center optical binding energy values E0.

  14. Quantitative analysis on electric dipole energy in Rashba band splitting.

    PubMed

    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

  15. Quantitative analysis on electric dipole energy in Rashba band splitting

    PubMed Central

    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

  16. High binding energy band structure of Bi-2212 as measured by ARPES

    NASA Astrophysics Data System (ADS)

    McElroy, K.; Graf, J.; Gweon, G.-H.; Zhou, S. Y.; Sahrakorpi, S.; Lindroos, M.; Markiewicz, R. S.; Bansil, A.; Eisaki, H.; Sasagawa, T.; Takagi, H.; Uchida, S.; Lanzara, A.

    2006-03-01

    The study of the electronic structure of high temperature superconductors by angle resolved photoemission spectroscopy (ARPES) has so far focused on the states near the Fermi level, believed to be fundamental for most of the properties of cuprates. However, it is well known that in doped Mott insulators the low and high energy physics are strongly coupled one to the other. Therefore, to gain insight on the real physics of cuprates a full characterization of the electronic band structure up to energies of the order of the lower Hubbard band and beyond is needed. Here we report a detailed, doping dependent study of the band structure of Bi2212 superconductors at energies of the order of 1-2 eV. The experimental results are interpreted in terms of local density approximation (LDA) based computations, where the presence of the ``spaghetti'' of Cu-O and O-bands is predicted. Comparison between computed and measured bands provides insight into many-body renormalization effects.

  17. 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.

  18. Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural.

    PubMed

    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

    2016-03-28

    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. PMID:27036450

  19. Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural

    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.

  20. Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the band structure

    NASA Astrophysics Data System (ADS)

    Antonius, Gabriel; Poncé, Samuel; Lantagne-Hurtubise, Étienne; Auclair, Gabriel; Côté, Michel; Gonze, Xavier

    2015-03-01

    The electron-phonon coupling in solids renormalizes the band structure, reducing the band gap by several tenths of an eV in light-atoms semiconductors. Using the Allen-Heine-Cardona theory (AHC), we compute the zero-point renormalization (ZPR) as well as the quasiparticle lifetimes of the full band structure in diamond, BN, LiF and MgO. We show how dynamical effects can be included in the AHC theory, and still allow for the use of a Sternheimer equation to avoid the summation over unoccupied bands. The convergence properties of the electron-phonon coupling self-energy with respect to the Brillouin zone sampling prove to be strongly affected by dynamical effects. We complement our study with a frozen-phonon approach, which reproduces the static AHC theory, but also allows to probe the phonon wavefunctions at finite displacements and include anharmonic effects in the self-energy. We show that these high-order components tend to reduce the strongest electron-phonon coupling elements, which affects significantly the band gap ZPR.

  1. 8-band and 14-band kp modeling of electronic band structure and material gain in Ga(In)AsBi quantum wells grown on GaAs and InP substrates

    SciTech Connect

    Gladysiewicz, M.; Wartak, M. S.; Kudrawiec, R.

    2015-08-07

    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 used 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.

  2. Effect of low-temperature annealing on the electronic- and band-structures of (Ga,Mn)As epitaxial layers

    NASA Astrophysics Data System (ADS)

    Yastrubchak, O.; Wosinski, T.; Gluba, L.; Andrearczyk, T.; Domagala, J. Z.; Żuk, J.; Sadowski, J.

    2014-01-01

    The effect of outdiffusion of Mn interstitials from (Ga,Mn)As epitaxial layers, caused by post-growth low-temperature annealing, on their electronic- and band-structure properties has been investigated by modulation photoreflectance (PR) spectroscopy. The annealing-induced changes in structural and magnetic properties of the layers were examined with high-resolution X-ray diffractometry and superconducting quantum interference device magnetometry, respectively. They confirmed an outdiffusion of Mn interstitials from the layers and an enhancement in their hole concentration, which were more efficient for the layer covered with a Sb cap acting as a sink for diffusing Mn interstitials. The PR results demonstrating a decrease in the band-gap-transition energy in the as-grown (Ga,Mn)As layers, with respect to that in the reference GaAs one, are interpreted by assuming a merging of the Mn-related impurity band with the GaAs valence band. Whereas an increase in the band-gap-transition energy caused by the annealing treatment of the (Ga,Mn)As layers is interpreted as a result of annealing-induced enhancement of the free-hole concentration and the Fermi level location within the valence band. The experimental results are consistent with the valence-band origin of itinerant holes mediating ferromagnetic ordering in (Ga,Mn)As, in agreement with the Zener model for ferromagnetic semiconductors.

  3. Effect of low-temperature annealing on the electronic- and band-structures of (Ga,Mn)As epitaxial layers

    SciTech Connect

    Yastrubchak, O. Gluba, L.; Żuk, J.; Wosinski, T. Andrearczyk, T.; Domagala, J. Z.; Sadowski, J.

    2014-01-07

    The effect of outdiffusion of Mn interstitials from (Ga,Mn)As epitaxial layers, caused by post-growth low-temperature annealing, on their electronic- and band-structure properties has been investigated by modulation photoreflectance (PR) spectroscopy. The annealing-induced changes in structural and magnetic properties of the layers were examined with high-resolution X-ray diffractometry and superconducting quantum interference device magnetometry, respectively. They confirmed an outdiffusion of Mn interstitials from the layers and an enhancement in their hole concentration, which were more efficient for the layer covered with a Sb cap acting as a sink for diffusing Mn interstitials. The PR results demonstrating a decrease in the band-gap-transition energy in the as-grown (Ga,Mn)As layers, with respect to that in the reference GaAs one, are interpreted by assuming a merging of the Mn-related impurity band with the GaAs valence band. Whereas an increase in the band-gap-transition energy caused by the annealing treatment of the (Ga,Mn)As layers is interpreted as a result of annealing-induced enhancement of the free-hole concentration and the Fermi level location within the valence band. The experimental results are consistent with the valence-band origin of itinerant holes mediating ferromagnetic ordering in (Ga,Mn)As, in agreement with the Zener model for ferromagnetic semiconductors.

  4. All-electron GW quasiparticle band structures of group 14 nitride compounds

    NASA Astrophysics Data System (ADS)

    Chu, Iek-Heng; Kozhevnikov, Anton; Schulthess, Thomas C.; Cheng, Hai-Ping

    2014-07-01

    We have investigated the group 14 nitrides (M3N4) in the spinel phase (γ-M3N4 with M = C, Si, Ge, and Sn) and β phase (β-M3N4 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 G0W0 calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γ point have been found for spinel-type nitrides γ-M3N4 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.

  5. All-electron GW quasiparticle band structures of group 14 nitride compounds

    SciTech Connect

    Chu, Iek-Heng; Cheng, Hai-Ping; Kozhevnikov, Anton; Schulthess, Thomas C.

    2014-07-28

    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 Γ 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.

  6. Theoretical Analysis on the Band Structure Variance of the Electron Doped 1111 Iron-based Superconductors

    NASA Astrophysics Data System (ADS)

    Suzuki, K.; Usui, H.; Iimura, S.; Sato, Y.; Matsuishi, S.; Hosono, H.; Kuroki, K.

    We perform first principles band calculation of electron doped iron-based superconductors adopting the virtual crystal approximation. We find that when electrons are doped by element substitution in the blocking layer, the band structure near the Fermi level is affected due to the increase of the positive charge in the layer. On the other hand, when Fe in the conducting layer is substituted by Co, the band structure is barely affected. This difference should be a key factor in understanding the phase diagram of the heavily doped electron doped systems LnFeAsO1-xHx.

  7. 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.

  8. Ionic metal K sub x C sub 60 : Cohesion and energy bands

    SciTech Connect

    Saito, S.; Oshiyama, A. )

    1991-11-15

    Microscopic total-energy electronic-structure calculations for K{sub {ital x}}C{sub 60} show that solid C{sub 60} weakly bonded via van der Waals forces is transformed upon potassium doping into a strongly condensed {ital ionic} {ital metal} in which both Madelung and kinetic energies contribute to its large cohesive energy and bulk modulus. We also find that K doping induces lattice contraction which results in nonrigid energy-band modification. The Fermi level for K{sub 3}C{sub 60} is found to be located close to a peak of the density of states.

  9. Peierls distortion and electronic bands in phosphorus allotropes

    NASA Astrophysics Data System (ADS)

    Falkovsky, L. A.

    2016-01-01

    A small difference between the rhombohedral phosphorus lattice (A-7 phase) and the simple cubic phase, as well as between phosphorene and the cubic structure, is used in order to construct their quasiparticle band dispersion. We exploit the Peierls idea of the Brillouin zone doubling/folding, which has been previously employed in consideration of semimetals of the V period and IV-VI semiconductors. In a common framework, individual properties of phosphorus allotropes are revealed.

  10. Characterization of a 2D soft x-ray tomography camera with discrimination in energy bands

    SciTech Connect

    Romano, A.; Pacella, D.; Gabellieri, L.; Tilia, B.; Piergotti, V.; Mazon, D.; Malard, P.

    2010-10-15

    A gas detector with a 2D pixel readout is proposed for a future soft x-ray (SXR) tomography with discrimination in energy bands separately per pixel. The detector has three gas electron multiplier foils for the electron amplification and it offers the advantage, compared with the single stage, to be less sensitive to neutrons and gammas. The energy resolution and the detection efficiency of the detector have been accurately studied in the laboratory with continuous SXR spectra produced by an electronic tube and line emissions produced by fluorescence (K, Fe, and Mo) in the range of 3-17 keV. The front-end electronics, working in photon counting mode with a selectable threshold for pulse discrimination, is optimized for high rates. The distribution of the pulse amplitude has been indirectly derived by means of scans of the threshold. Scans in detector gain have also been performed to assess the capability of selecting different energy ranges.

  11. Electronic band structure of CaUO{sub 4} from first principles

    SciTech Connect

    Matar, S.F.; Demazeau, G.

    2009-10-15

    Band theoretical results are presented on calcium uranate, CaUO{sub 4}, based on computations within the density functional theory. From pseudo-potential calculations the equation of state is obtained with equilibrium lattice properties in agreement with experiment. For isotropic volume change the bulk modulus amounts to 180 GPa but a much higher value is found for anisotropic compression along the hexagonal c-axis. This is assigned to the short U-O distances in linear uranyl polycation. Scalar relativistic all-electron calculations point to a semiconductor with {approx}3eV band gap. From density of states, chemical bonding and electron localization function ELF, oxygen is found to behave both as ionic and covalent in the coordination sphere of uranium. The results provide an illustration of the peculiar role of uranyl cation UO{sub 2}{sup 2+} according to its chemical environment. - Energy versus volume variation for isotropic and anisotropic compressions within CaUO{sub 4}. Fit results with Birch EOS are given in inserts.

  12. Combined scattering loss of radiation belt relativistic electrons by simultaneous three-band EMIC waves: A case study

    NASA Astrophysics Data System (ADS)

    He, Fengming; Cao, Xing; Ni, Binbin; Xiang, Zheng; Zhou, Chen; Gu, Xudong; Zhao, Zhengyu; Shi, Run; Wang, Qi

    2016-05-01

    Multiband electromagnetic ion cyclotron (EMIC) waves can drive efficient scattering loss of radiation belt relativistic electrons. However, it is statistically uncommon to capture the three bands of EMIC waves concurrently. Utilizing data from the Electric and Magnetic Field Instrument Suite and Integrated Science magnetometer onboard Van Allen Probe A, we report the simultaneous presence of three (H+, He+, and O+) emission bands in an EMIC wave event, which provides an opportunity to look into the combined scattering effect of all EMIC emissions and the relative roles of each band in diffusing radiation belt relativistic electrons under realistic circumstances. Our quantitative results, obtained by quasi-linear diffusion rate computations and 1-D pure pitch angle diffusion simulations, demonstrate that the combined resonant scattering by the simultaneous three-band EMIC waves is overall dominated by He+ band wave diffusion, mainly due to its dominance over the wave power (the mean wave amplitudes are approximately 0.4 nT, 1.6 nT, and 0.15 nT for H+, He+, and O+ bands, respectively). Near the loss cone, while 2-3 MeV electrons undergo pitch angle scattering at a rate of the order of 10-6-10-5 s-1, 5-10 MeV electrons can be diffused more efficiently at a rate of the order of 10-3-10-2 s-1, which approaches the strong diffusion level and results in a moderately or heavily filled loss cone for the atmospheric loss. The corresponding electron loss timescales (i.e., lifetimes) vary from several days at the energies of ~2 MeV to less than 1 h at ~10 MeV. This case study indicates the leading contribution of He+ band waves to radiation belt relativistic electron losses during the coexistence of three EMIC wave bands and suggests that the roles of different EMIC wave bands in the relativistic electron dynamics should be carefully incorporated in future modeling efforts.

  13. Transparent Conducting Oxides for Photovoltaics: Manipulation of Fermi Level, Work Function and Energy Band Alignment

    SciTech Connect

    Klein, A.; Körber, C.; Wachau, A.; Säuberlich, F.; Gassenbauer, Y.; Harvey, S.P.; Proffit, Diana E.; Mason, Thomas O.

    2010-11-02

    Doping limits, band gaps, work functions and energy band alignments of undoped and donor-doped transparent conducting oxides ZnO, In{sub 2}O{sub 3}, and SnO{sub 2} as accessed by X-ray and ultraviolet photoelectron spectroscopy (XPS/UPS) are summarized and compared. The presented collection provides an extensive data set of technologically relevant electronic properties of photovoltaic transparent electrode materials and illustrates how these relate to the underlying defect chemistry, the dependence of surface dipoles on crystallographic orientation and/or surface termination, and Fermi level pinning.

  14. Differential cross sections for electron impact excitation of the electronic bands of phenol

    SciTech Connect

    Neves, R. F. C.; Jones, D. B.; Lopes, M. C. A.; Nixon, K. L.; Silva, G. B. da; Duque, H. V.; Oliveira, E. M. de; Lima, M. A. P.; Costa, R. F. da; Varella, M. T. do N.; Bettega, M. H. F.; and others

    2015-03-14

    We report results from a joint theoretical and experimental investigation into electron scattering from the important organic species phenol (C{sub 6}H{sub 5}OH). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C{sub 6}H{sub 5}OH. The measurements were carried out at energies in the range 15–40 eV, and for scattered-electron angles between 10{sup ∘} and 90{sup ∘}. The energy resolution of those experiments was typically ∼80 meV. Corresponding Schwinger multichannel method with pseudo-potentials calculations, 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 conducted at the static exchange plus polarisation (SEP)-level using a minimum orbital basis for single configuration interaction (MOBSCI) approach. Agreement between the measured and calculated DCSs was typically fair, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOBSCI.

  15. High Resolution Emission Spectroscopy of the Alpha Pi-1 - Chi Sigma-1(+) Fourth Positive Band System of CO from Electron Impact

    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.

  16. Electronic Band Structure, Optical, Thermal and Bonding Properties of XMg2O4(X = Si, Ge) Spinel Compounds

    NASA Astrophysics Data System (ADS)

    Semari, F.; Ouahrani, T.; Khachai, H.; Khenata, R.; Rabah, M.; Bouhemadou, A.; Murtaza, G.; Amin, B.; Rached, D.

    2013-07-01

    Bonding nature as well as structural, optoelectronic and thermal properties of the cubic XMg2O4(X = Si, Ge) spinel compounds have been calculated using a full-potential augmented plane-wave plus local orbitals (FP-APW+lo) method within the density functional theory. The exchange-correlation potential was treated with the PBE-GGA approximation to calculate the total energy. Moreover, the modified Becke-Johnson potential (TB-mBJ) was also applied to improve the electronic band structure calculations. The computed ground-state parameters (a, B, B‧ and u) are in excellent agreements with the available theoretical data. Calculations of the electronic band structure and bonding properties show that these compounds have a direct energy band gap (Γ-Γ) with a dominated ionic character and the TB-mBJ approximation yields larger fundamental band gaps compared to those obtained using the PBE-GGA. Optical properties such as the complex dielectric function ɛ(ω), reflectivity R(ω) and energy loss function L(ω), for incident photon energy up to 40 eV, have been predicted. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the effects of pressure P and temperature T on the thermal expansion coefficient, Debye temperature and heat capacity for the considered compounds are investigated for the first time.

  17. Micro-metric electronic patterning of a topological band structure using a photon beam.

    PubMed

    Frantzeskakis, E; De Jong, N; Zwartsenberg, B; Huang, Y K; Bay, T V; Pronk, P; Van Heumen, E; Wu, D; Pan, Y; Radovic, M; Plumb, N C; Xu, N; Shi, M; De Visser, A; Golden, M S

    2015-01-01

    In an ideal 3D topological insulator (TI), the bulk is insulating and the surface conducting due to the existence of metallic states that are localized on the surface; these are the topological surface states. Quaternary Bi-based compounds of Bi(2-x)Sb(x)Te(3-y)Se(y) with finely-tuned bulk stoichiometries are good candidates for realizing ideal 3D TI behavior due to their bulk insulating character. However, despite its insulating bulk in transport experiments, the surface region of Bi(2-x)Sb(x)Te(3-y)Se(y) crystals cleaved in ultrahigh vacuum also exhibits occupied states originating from the bulk conduction band. This is due to adsorbate-induced downward band-bending, a phenomenon known from other Bi-based 3D TIs. Here we show, using angle-resolved photoemission, how an EUV light beam of moderate flux can be used to exclude these topologically trivial states from the Fermi level of Bi1.46Sb0.54Te1.7Se1.3 single crystals, thereby re-establishing the purely topological character of the low lying electronic states of the system. We furthermore prove that this process is highly local in nature in this bulk-insulating TI, and are thus able to imprint structures in the spatial energy landscape at the surface. We illustrate this by 'writing' micron-sized letters in the Dirac point energy of the system. PMID:26543011

  18. Micro-metric electronic patterning of a topological band structure using a photon beam

    PubMed Central

    Frantzeskakis, E.; De Jong, N.; Zwartsenberg, B.; Huang, Y. K.; Bay, T. V.; Pronk, P.; Van Heumen, E.; Wu, D.; Pan, Y.; Radovic, M.; Plumb, N. C.; Xu, N.; Shi, M.; De Visser, A.; Golden, M. S.

    2015-01-01

    In an ideal 3D topological insulator (TI), the bulk is insulating and the surface conducting due to the existence of metallic states that are localized on the surface; these are the topological surface states. Quaternary Bi-based compounds of Bi2−xSbxTe3−ySey with finely-tuned bulk stoichiometries are good candidates for realizing ideal 3D TI behavior due to their bulk insulating character. However, despite its insulating bulk in transport experiments, the surface region of Bi2−xSbxTe3−ySey crystals cleaved in ultrahigh vacuum also exhibits occupied states originating from the bulk conduction band. This is due to adsorbate-induced downward band-bending, a phenomenon known from other Bi-based 3D TIs. Here we show, using angle-resolved photoemission, how an EUV light beam of moderate flux can be used to exclude these topologically trivial states from the Fermi level of Bi1.46Sb0.54Te1.7Se1.3 single crystals, thereby re-establishing the purely topological character of the low lying electronic states of the system. We furthermore prove that this process is highly local in nature in this bulk-insulating TI, and are thus able to imprint structures in the spatial energy landscape at the surface. We illustrate this by ‘writing’ micron-sized letters in the Dirac point energy of the system. PMID:26543011

  19. Micro-metric electronic patterning of a topological band structure using a photon beam

    NASA Astrophysics Data System (ADS)

    Frantzeskakis, E.; de Jong, N.; Zwartsenberg, B.; Huang, Y. K.; Bay, T. V.; Pronk, P.; van Heumen, E.; Wu, D.; Pan, Y.; Radovic, M.; Plumb, N. C.; Xu, N.; Shi, M.; de Visser, A.; Golden, M. S.

    2015-11-01

    In an ideal 3D topological insulator (TI), the bulk is insulating and the surface conducting due to the existence of metallic states that are localized on the surface; these are the topological surface states. Quaternary Bi-based compounds of Bi2-xSbxTe3-ySey with finely-tuned bulk stoichiometries are good candidates for realizing ideal 3D TI behavior due to their bulk insulating character. However, despite its insulating bulk in transport experiments, the surface region of Bi2-xSbxTe3-ySey crystals cleaved in ultrahigh vacuum also exhibits occupied states originating from the bulk conduction band. This is due to adsorbate-induced downward band-bending, a phenomenon known from other Bi-based 3D TIs. Here we show, using angle-resolved photoemission, how an EUV light beam of moderate flux can be used to exclude these topologically trivial states from the Fermi level of Bi1.46Sb0.54Te1.7Se1.3 single crystals, thereby re-establishing the purely topological character of the low lying electronic states of the system. We furthermore prove that this process is highly local in nature in this bulk-insulating TI, and are thus able to imprint structures in the spatial energy landscape at the surface. We illustrate this by ‘writing’ micron-sized letters in the Dirac point energy of the system.

  20. Prediction of electron energies in metal oxides.

    PubMed

    Walsh, Aron; Butler, Keith T

    2014-02-18

    The ability to predict energy levels in metal oxides is paramount to developinguseful materials, such as in the development of water photolysis catalysts and efficient photovoltaic cells. The binding energy of electrons in materials encompasses a wealth of information concerning their physicochemistry. The energies control the optical and electrical properties, dictating for which kinds of chemistry and physics a particular material is useful. Scientists have developed theories and models for electron energies in a variety of chemical systems over the past century. However, the prediction of quantitative energy levels in new materials remains a major challenge. This issue is of particular importance in metal oxide research, where novel chemistries have opened the possibility of a wide range of tailored systems with applications in important fields including light-emitting diodes, energy efficient glasses, and solar cells. In this Account, we discuss the application of atomistic modeling techniques, covering the spectrum from classical to quantum descriptions, to explore the alignment of electron energies between materials. We present a number of paradigmatic examples, including a series of oxides (ZnO, In2O3, and Cu2O). Such calculations allow the determination of a "band alignment diagram" between different materials and can facilitate the prediction of the optimal chemical composition of an oxide for use in a given application. Throughout this Account, we consider direct computational solutions in the context of heuristic models, which are used to relate the fundamental theory to experimental observations. We review a number of techniques that have been commonly applied in the study of electron energies in solids. These models have arisen from different answers to the same basic question, coming from solid-state chemistry and physics perspectives. We highlight common factors, as well as providing a critical appraisal of the strengths and weaknesses of each

  1. STABILITY IN BCC TRANSITION METALS: MADELUNG AND BAND-ENERGY EFFECTS DUE TO ALLOYING

    SciTech Connect

    Landa, A; Soderlind, P; Ruban, A; Peil, O; Vitos, L

    2009-08-28

    The phase stability of the bcc Group VB (V, Nb, and Ta) transition metals is explored by first-principles electronic-structure calculations. Alloying with a small amount of a neighboring metal can either stabilize or destabilize the bcc phase. This counterintuitive behavior is explained by competing mechanisms that dominate depending on particular dopand. We show that band-structure effects dictate stability when a particular Group VB metal is alloyed with its nearest neighbors within the same d-transition series. In this case, the neighbor with less (to the left) and more (to the right) d electrons, destabilize and stabilize bcc, respectively. When alloying with neighbors of different d-transition series, electrostatic Madelung energy dominates over the band energy and always stabilizes the bcc phase.

  2. Energy Band Gap Study of Semiconducting Single Walled Carbon Nanotube Bundle

    NASA Technical Reports Server (NTRS)

    Elkadi, Asmaa; Decrossas, Emmanuel; El-Ghazaly, Samir

    2013-01-01

    The electronic properties of multiple semiconducting single walled carbon nanotubes (s-SWCNTs) considering various distribution inside a bundle are studied. The model derived from the proposed analytical potential function of electron density for na individual s-SWCNT is general and can be easily applied to multiple nanotubes. This work demonstrates that regardless the number of carbon nanotubes, the strong coupling occurring between the closet neighbors reduces the energy band gap of the bundle by 10%. As expected, the coupling is strongly dependent on the distance separating the s-SWCNTs. In addition, based on the developed model, it is proposed to enhance this coupling effect by applying an electric field across the bundle to significantly reduce the energy band gap of the bundle by 20%.

  3. Energy Band Gap Study of Semiconducting Single Walled Carbon Nanotube Bundle

    NASA Technical Reports Server (NTRS)

    Elkadi, Asmaa; Decrossas, Emmanuel; El-Ghazaly, Samir

    2013-01-01

    The electronic properties of multiple semiconducting single walled carbon nanotubes (s-SWCNTs) considering various distribution inside a bundle are studied. The model derived from the proposed analytical potential function of the electron density for an individual s-SWCNT is general and can be easily applied to multiple nanotubes. This work demonstrates that regardless the number of carbon nanotubes, the strong coupling occurring between the closest neighbours reduces the energy band gap of the bundle by 10%. As expected, the coupling is strongly dependent on the distance separating the s-SWCNTs. In addition, based on the developed model, it is proposed to enhance this coupling effect by applying an electric field across the bundle to significantly reduce the energy band gap of the bundle by 20%.

  4. Photoemission and density functional theory study of Ir(111); energy band gap mapping

    NASA Astrophysics Data System (ADS)

    Pletikosić, I.; Kralj, M.; Šokčević, D.; Brako, R.; Lazić, P.; Pervan, P.

    2010-04-01

    We have performed combined angle-resolved photoemission spectroscopy (ARPES) experiments and density functional theory (DFT) calculations of the electronic structure of the Ir(111) surface, with the focus on the existence of energy band gaps. The investigation was motivated by the experimental results suggesting Ir(111) as an ideal support for the growth of weakly bonded graphene. Therefore, our prime interest was electronic structure around the \\bar {\\mathrm {K}} symmetry point. In accordance with DFT calculations, ARPES has shown a wide energy band gap with the shape of a parallelogram centred around the \\bar {\\mathrm {K}} point. Within the gap three surface states were identified; one just below the Fermi level and two spin-orbit split surface states at the bottom of the gap.

  5. Flat band analogues and flux driven extended electronic states in a class of geometrically frustrated fractal networks.

    PubMed

    Nandy, Atanu; Pal, Biplab; Chakrabarti, Arunava

    2015-04-01

    We demonstrate, by explicit construction, that a single band tight binding Hamiltonian defined on a class of deterministic fractals of the b = 3N Sierpinski type can give rise to an infinity of dispersionless, flat-band like states which can be worked out analytically using the scale invariance of the underlying lattice. The states are localized over clusters of increasing sizes, displaying the existence of a multitude of localization areas. The onset of localization can, in principle, be 'delayed' in space by an appropriate choice of the energy of the electron. A uniform magnetic field threading the elementary plaquettes of the network is shown to destroy this staggered localization and generate absolutely continuous sub-bands in the energy spectrum of these non-translationally invariant networks. PMID:25751071

  6. Study of energy band discontinuity in NiZnO/ZnO heterostructure using X-ray photoelectron spectroscopy

    NASA Astrophysics Data System (ADS)

    Dewan, Sheetal; Tomar, Monika; Goyal, Anshu; Kapoor, A. K.; Tandon, R. P.; Gupta, Vinay

    2016-05-01

    A heterostructure based on ZnO and Ni doped ZnO (NiZnO) thin films has been prepared on c-plane sapphire substrate by pulsed laser deposition technique. X-ray photo electron spectroscopy has been utilized to study the energy band discontinuities, i.e., valence band offset ( Δ E v ) and conduction band offset ( Δ E c ) at the interface of NiZnO and ZnO thin films. A type-II band alignment is identified at the interface of prepared heterostructure from the computed data, which is attractive for the realization of efficient optoelectronic devices.

  7. Electronic band structures of AV(2) (A = Ta, Ti, Hf and Nb) Laves phase compounds.

    PubMed

    Charifi, Z; Reshak, Ali Hussain; Baaziz, H

    2009-01-14

    First-principles density functional calculations, using the all-electron full potential linearized augmented plane wave method, have been performed in order to investigate the structural and electronic properties for Laves phase AV(2) (A = Ta, Ti, Hf and Nb) compounds. The generalized gradient approximation and the Engel-Vosko-generalized gradient approximation were used. Our calculations show that these compounds are metallic with more bands cutting the Fermi energy (E(F)) as we move from Nb to Ta, Hf and Ti, consistent with the increase in the values of the density of states at the Fermi level N(E(F)). N(E(F)) is controlled by the overlapping of V-p/d, A-d and A-p states around the Fermi energy. The ground state properties of these compounds, such as equilibrium lattice constant, are calculated and compared with the available literature. There is a strong/weak hybridization between the states, V-s states are strongly hybridized with A-s states below and above E(F). Around the Fermi energy we notice that V-p shows strong hybridization with A-p states. PMID:21813979

  8. Photonic Band Gap resonators for high energy accelerators

    SciTech Connect

    Schultz, S.; Smith, D.R.; Kroll, N. |

    1993-12-31

    We have proposed that a new type of microwave resonator, based on Photonic Band Gap (PBG) structures, may be particularly useful for high energy accelerators. We provide an explanation of the PBG concept and present data which illustrate some of the special properties associated with such structures. Further evaluation of the utility of PBG resonators requires laboratory testing of model structures at cryogenic temperatures, and at high fields. We provide a brief discussion of our test program, which is currently in progress.

  9. Tunability of Band Gap in Multilayer Phosphorene by External Electric Fields and Electron Dopings

    NASA Astrophysics Data System (ADS)

    Baik, Seung Su; Choi, Hyoung Joon

    2015-03-01

    Black phosphorus (BP) and its two-dimensional derivative phosphorene are rapidly emerging nanoelectronic materials with potential applicability to field effect transistors and optoelectronic devices. Unlike the gapless semiconductor graphene, multilayer BP has a substantial band gap of ~ 0.2 eV and the band-gap size is reportedly varied by external electric fields. To explore the extensibility of such band-gap modulation, we have investigated electronic band structures of multilayer BP by using the first-principles density-functional method as implemented in the SIESTA code. By controlling the electron doping concentrations and the resultant electric fields therefrom, we examine the manageability of the band-gap size and the anisotropic carrier mobility. This work was supported by NRF of Korea (Grant No. 2011-0018306) and KISTI supercomputing center (Project No. KSC-2013-C3-062).

  10. Electronic band structure and effective mass parameters of Ge1-xSnx alloys

    NASA Astrophysics Data System (ADS)

    Lu Low, Kain; Yang, Yue; Han, Genquan; Fan, Weijun; Yeo, Yee-Chia

    2012-11-01

    This work investigates the electronic band structures of bulk Ge1-xSnx alloys using the empirical pseudopotential method (EPM) for Sn composition x varying from 0 to 0.2. The adjustable form factors of EPM were tuned in order to reproduce the band features that agree well with the reported experimental data. Based on the adjusted pseudopotential form factors, the band structures of Ge1-xSnx alloys were calculated along high symmetry lines in the Brillouin zone. The effective masses at the band edges were extracted by using a parabolic line fit. The bowing parameters of hole and electron effective masses were then derived by fitting the effective mass at different Sn compositions by a quadratic polynomial. The hole and electron effective mass were examined for bulk Ge1-xSnx alloys along specific directions or orientations on various crystal planes. In addition, employing the effective-mass Hamiltonian for diamond semiconductor, band edge dispersion at the Γ-point calculated by 8-band k.p. method was fitted to that obtained from EPM approach. The Luttinger-like parameters were also derived for Ge1-xSnx alloys. They were obtained by adjusting the effective-mass parameters of k.p method to fit the k.p band structure to that of the EPM. These effective masses and derived Luttinger parameters are useful for the design of optical and electronic devices based on Ge1-xSnx alloys.

  11. Analysis of low energy electrons

    NASA Technical Reports Server (NTRS)

    Sharp, R. D.

    1973-01-01

    Simultaneous observations of low energy electrons in the plasma sheet and in the auroral zone were analyzed. Data from the MIT plasma experiment on the OGO-3 satellite and from the Lockheed experiment on the OV1-18 satellite were processed and compared. The OV1-18 carried thirteen magnetic electron spectrometers designed to measure the intensity, angular, and energy distributions of the auroral electrons and protons in the energy range below 50 keV. Two computer programs were developed for reduction of the OV1-18 data. One program computed the various plasma properties at one second intervals as a function of Universal Time and pitch angle; the other program produced survey plots showing the outputs of the various detectors on the satellite as a function of time on a scale of approximately 100 seconds per cm. The OV1-18 data exhibit the high degree of variability associated with substorm controlled phenomena.

  12. Tuning semiconductor band edge energies for solar photocatalysis via surface ligand passivation.

    PubMed

    Yang, Shenyuan; Prendergast, David; Neaton, Jeffrey B

    2012-01-11

    Semiconductor photocatalysts capable of broadband solar photon absorption may be nonetheless precluded from use in driving water splitting and other solar-to-fuel related reactions due to unfavorable band edge energy alignment. Using first-principles density functional theory and beyond, we calculate the electronic structure of passivated CdSe surfaces and explore the opportunity to tune band edge energies of this and related semiconductors via electrostatic dipoles associated with chemisorbed ligands. We predict substantial shifts in band edge energies originating from both the induced dipole at the ligand/CdSe interface and the intrinsic dipole of the ligand. Building on important induced dipole contributions, we further show that, by changing the size and orientation of the ligand's intrinsic dipole moment via functionalization, we can control the direction and magnitude of the shifts of CdSe electronic levels. Our calculations suggest a general strategy for enabling new active semiconductor photocatalysts with both optimal opto-electronic, and photo- and electrochemical properties. PMID:22192078

  13. Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice

    SciTech Connect

    Engel, Edgar A. 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 gaps 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.

  14. Indirect Band Gap Emission by Hot Electron Injection in Metal/MoS₂ and Metal/WSe₂ Heterojunctions.

    PubMed

    Li, Zhen; Ezhilarasu, Goutham; Chatzakis, Ioannis; Dhall, Rohan; Chen, Chun-Chung; Cronin, Stephen B

    2015-06-10

    Transition metal dichalcogenides (TMDCs), such as MoS2 and WSe2, are free of dangling bonds and therefore make more "ideal" Schottky junctions than bulk semiconductors, which produce Fermi energy pinning and recombination centers at the interface with bulk metals, inhibiting charge transfer. Here, we observe a more than 10× enhancement in the indirect band gap photoluminescence of transition metal dichalcogenides (TMDCs) deposited on various metals (e.g., Cu, Au, Ag), while the direct band gap emission remains unchanged. We believe the main mechanism of light emission arises from photoexcited hot electrons in the metal that are injected into the conduction band of MoS2 and WSe2 and subsequently recombine radiatively with minority holes in the TMDC. Since the conduction band at the K-point is 0.5 eV higher than at the Σ-point, a lower Schottky barrier exists for the Σ-point band, making electron injection more favorable. Also, the Σ band consists of the sulfur pz orbital, which overlaps more significantly with the electron wave functions in the metal. This enhancement in the indirect emission only occurs for thick flakes of MoS2 and WSe2 (≥100 nm) and is completely absent in monolayer and few-layer (∼10 nm) flakes. Here, the flake thickness must exceed the depletion width of the Schottky junction, in order for efficient radiative recombination to occur in the TMDC. The intensity of this indirect peak decreases at low temperatures, which is consistent with the hot electron injection model. PMID:25993397

  15. Molecular Electronic Angular Motion Transducer Broad Band Self-Noise.

    PubMed

    Zaitsev, Dmitry; Agafonov, Vadim; Egorov, Egor; Antonov, Alexander; Shabalina, Anna

    2015-01-01

    Modern molecular electronic transfer (MET) angular motion sensors combine high technical characteristics with low cost. Self-noise is one of the key characteristics which determine applications for MET sensors. However, until the present there has not been a model describing the sensor noise in the complete operating frequency range. The present work reports the results of an experimental study of the self-noise level of such sensors in the frequency range of 0.01-200 Hz. Based on the experimental data, a theoretical model is developed. According to the model, self-noise is conditioned by thermal hydrodynamic fluctuations of the operating fluid flow in the frequency range of 0.01-2 Hz. At the frequency range of 2-100 Hz, the noise power spectral density has a specific inversely proportional dependence of the power spectral density on the frequency that could be attributed to convective processes. In the high frequency range of 100-200 Hz, the noise is conditioned by the voltage noise of the electronics module input stage operational amplifiers and is heavily reliant to the sensor electrical impedance. The presented results allow a deeper understanding of the molecular electronic sensor noise nature to suggest the ways to reduce it. PMID:26610502

  16. Molecular Electronic Angular Motion Transducer Broad Band Self-Noise

    PubMed Central

    Zaitsev, Dmitry; Agafonov, Vadim; Egorov, Egor; Antonov, Alexander; Shabalina, Anna

    2015-01-01

    Modern molecular electronic transfer (MET) angular motion sensors combine high technical characteristics with low cost. Self-noise is one of the key characteristics which determine applications for MET sensors. However, until the present there has not been a model describing the sensor noise in the complete operating frequency range. The present work reports the results of an experimental study of the self-noise level of such sensors in the frequency range of 0.01–200 Hz. Based on the experimental data, a theoretical model is developed. According to the model, self-noise is conditioned by thermal hydrodynamic fluctuations of the operating fluid flow in the frequency range of 0.01–2 Hz. At the frequency range of 2–100 Hz, the noise power spectral density has a specific inversely proportional dependence of the power spectral density on the frequency that could be attributed to convective processes. In the high frequency range of 100–200 Hz, the noise is conditioned by the voltage noise of the electronics module input stage operational amplifiers and is heavily reliant to the sensor electrical impedance. The presented results allow a deeper understanding of the molecular electronic sensor noise nature to suggest the ways to reduce it. PMID:26610502

  17. Exact two-component relativistic energy band theory and application.

    PubMed

    Zhao, Rundong; Zhang, Yong; Xiao, Yunlong; Liu, Wenjian

    2016-01-28

    An exact two-component (X2C) relativistic density functional theory in terms of atom-centered basis functions is proposed for relativistic calculations of band structures and structural properties of periodic systems containing heavy elements. Due to finite radial extensions of the local basis functions, the periodic calculation is very much the same as a molecular calculation, except only for an Ewald summation for the Coulomb potential of fluctuating periodic monopoles. For comparison, the nonrelativistic and spin-free X2C counterparts are also implemented in parallel. As a first and pilot application, the band gaps, lattice constants, cohesive energies, and bulk moduli of AgX (X = Cl, Br, I) are calculated to compare with other theoretical results. PMID:26827200

  18. All-electron GW quasiparticle band structures of group 14 nitride compounds

    NASA Astrophysics Data System (ADS)

    Chu, Iek-Heng; Kozhenikov, Anton; Schulthess, Thomas; Cheng, Hai-Ping

    2014-03-01

    We have investigated the group 14 nitrides (M3N4) in both the spinel phase (with M =C, Si, Ge and Sn) and the beta phase (with M =Si, Ge and Sn) using density functional theory (DFT) with the local density approximation (LDA). The Kohn-Sham energies of these systems are first calculated within the framework of full-potential LAPW and then corrected using single-shot G0W0 calculations, which we have implemented in the Exciting-Plus code. Direct bands gap at the Γ point are found for all spinel-type nitrides. The calculated band gaps of Si3N4, Ge3N4 and Sn3N4 agree with experiment. We also find that for all systems studied, our GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core 3d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications. This work is supported by NSF/DMR-0804407 and DOE/BES-DE-FG02-02ER45995. Computations are performed using facilities at NERSC.

  19. Correlating structure and electronic band-edge properties in organolead halide perovskites nanoparticles.

    PubMed

    Zhu, Qiushi; Zheng, Kaibo; Abdellah, Mohamed; Generalov, Alexander; Haase, Dörthe; Carlson, Stefan; Niu, Yuran; Heimdal, Jimmy; Engdahl, Anders; Messing, Maria E; Pullerits, Tonu; Canton, Sophie E

    2016-06-01

    After having emerged as primary contenders in the race for highly efficient optoelectronics materials, organolead halide perovskites (OHLP) are now being investigated in the nanoscale regime as promising building blocks with unique properties. For example, unlike their bulk counterpart, quantum dots of OHLP are brightly luminescent, owing to large exciton binding energies that cannot be rationalized solely on the basis of quantum confinement. Here, we establish the direct correlation between the structure and the electronic band-edge properties of CH3NH3PbBr3 nanoparticles. Complementary structural and spectroscopic measurements probing long-range and local order reveal that lattice strain influences the nature of the valence band and modifies the subtle stereochemical activity of the Pb(2+) lone-pair. More generally, this work demonstrates that the stereochemical activity of the lone-pair at the metal site is a specific physicochemical parameter coupled to composition, size and strain, which can be employed to engineer novel functionalities in OHLP nanomaterials. PMID:27189431

  20. Topological band order, structural, electronic and optical properties of XPdBi (X = Lu, Sc) compounds

    NASA Astrophysics Data System (ADS)

    Narimani, M.; Nourbakhsh, Z.

    2016-05-01

    In this paper, the structural, electronic and optical properties of LuPdBi and ScPdBi compounds are investigated using the density functional theory by WIEN2K package within the generalized gradient approximation, local density approximation, Engel-Vosco generalized gradient approximations and modified Becke-Johnson potential approaches. The topological phases and band orders of these compounds are studied. The effect of pressure on band inversion strength, electron density of states and the linear coefficient of the electronic specific heat of these compounds is investigated. Furthermore, the effect of pressure on real and imaginary parts of dielectric function, absorption and reflectivity coefficients of these compounds is studied.

  1. Exploring the Electronic Band Structure of Organometal Halide Perovskite via Photoluminescence Anisotropy of Individual Nanocrystals.

    PubMed

    Täuber, Daniela; Dobrovolsky, Alexander; Camacho, Rafael; Scheblykin, Ivan G

    2016-08-10

    Understanding electronic processes in organometal halide perovskites, flourishing photovoltaic, and emitting materials requires unraveling the origin of their electronic transitions. Light polarization studies can provide important information regarding transition dipole moment orientations. Investigating individual methylammonium lead triiodide perovskite nanocrystals enabled us to detect the polarization of photoluminescence intensity and photoluminescence excitation, hidden in bulk samples by ensemble averaging. Polarization properties of the crystals were correlated with their photoluminescence spectra and electron microscopy images. We propose that distortion of PbI6 octahedra leads to peculiarities of the electronic band structure close to the band-edge. Namely, the lowest band transition possesses a transition dipole moment along the apical Pb-I-Pb bond resulting in polarized photoluminescence. Excitation of photoluminescence above the bandgap is unpolarized because it involves molecular orbitals delocalized both in the apical and equatorial directions of the perovskite octahedron. Trap-assisted emission at 77 K, rather surprisingly, was polarized similar to the bandgap emission. PMID:27462927

  2. Exploring the electronic band structure of individual carbon nanotubes under 60 T

    NASA Astrophysics Data System (ADS)

    Nanot, Sébastien; Escoffier, Walter; Lassagne, Benjamin; Broto, Jean-Marc; Raquet, Bertrand

    2009-05-01

    Nano-sciences, and in particular nano-physics, constitute a fascinating world of investigations where the experimental challenges are to synthesize, to address (for instance optically or electrically) to explore and promote the remarkable physical properties of new nano-materials. Somehow, one of the most promising realization of nano-sciences lies in carbon-based nano-materials with sp covalent bonds. In particular, carbon nanotubes, graphene and more recently ultra-narrow graphene nano-ribbons are envisioned as elementary bricks of the future of nano-electronics. However, prior to such an achievement, the first steps consist in understanding their fundamental electronic properties when they constitute the drain-source channel of a gated device or inter-connexion elements. In this article, we present the richness of challenging experiments combining single-object measurements with an extreme magnetic environment. We demonstrate that an applied magnetic field ( B), along with a control of the electrostatic doping, drastically modifies the electronic band structure of a carbon nanotube based transistor. Several examples will be addressed in this presentation. When B is applied parallel to the tube axis, a quantum flux threading the tube induces a giant Aharonov-Bohm conductance modulation mediated by Schottky barriers whose profile is magnetic field dependent. In the perpendicular configuration, the applied magnetic field breaks the revolution symmetry along the circumference and non-conventional Landau states develop in the high field regime. By playing with a carbon nanotube based electronic Fabry-Perot resonator, the field dependence of the resonant states of the cavity reveals the onset of the first Landau state at zero energy. These experiments enlighten the outstanding efficiency of magneto-conductance experiments to probe the electronic properties of carbon based nano-materials. To cite this article: S. Nanot et al., C. R. Physique 10 (2009).

  3. Laboratory studies of UV emissions of H2 by electron impact - The Werner- and Lyman-band systems

    NASA Technical Reports Server (NTRS)

    Ajello, J. M.; Srivastava, S. K.; Yung, Y. L.

    1982-01-01

    The vacuum ultraviolet electron-impact-induced fluorescence emissions of H2 were studied for the Lyman and Werner band systems in the range of 120-170 nm, using an optical system containing a photomultiplier and a spectrometer, over an energy range from threshold to 400 eV. The emission cross sections for the Lyman and Werner transitions at 100 eV are determined. The cross-section ratio is in excellent agreement with theoretical calculations and experimental data for the optical oscillator strengths. The cross-section for cascading to the B state is stated as a percentage of the total emission cross section at both 100 and 300 eV, increasing substantially at 20 eV. The vibrational population distribution of the B state is found to be a function of electron-impact energy as the importance of cascading relative to direct excitation changes with electron-impact energy.

  4. Physical properties and electronic band structure of noncentrosymmetric Th7Co3 superconductor

    NASA Astrophysics Data System (ADS)

    Sahakyan, M.; Tran, V. H.

    2016-05-01

    The physical properties of the noncentrosymmetric superconductor Th7Co3 have been investigated by means of ac-magnetic susceptibility, magnetization, specific heat, electrical resistivity, magnetoresistance and Hall effect measurements. From these data it is established that Th7Co3 is a dirty type-II superconductor with {{T}\\text{c}}=1.8+/- 0.02 K, Hc2\\text{orb}<{{H}c2}(0)∼ 10~\\text{kOe}c2p and moderate electron–phonon coupling {λ\\text{el-\\text{ph}}}=0.56 . Some evidences for anisotropic superconducting gap are found, including e.g. reduced specific heat jump (Δ {{C}p}/γ {{T}\\text{c}}=1.01 ) at T c, diminished superconducting energy gap ({{Δ }0}/{{k}\\text{B}}{{T}\\text{c}}=2.17 ) as compared to the BCS values, power law field dependence of the Sommerfeld coefficient at 0.4 K ({{C}p}/T\\propto {{H}0.6} ), and a concave curvature of the {{H}c2}≤ft({{T}\\text{c}}\\right) line. The magnitudes of the thermodynamic critical field and the energy gap are consistent with mean-squared anisotropy parameter < {{a}2}> ∼ 0.23 . The electronic specific heat in the superconducting state is reasonably fitted to an oblate spheroidal gap model. Calculations of scalar relativistic and fully relativistic electronic band structures reveal considerable differences in the degenerate structure, resulting from asymmetric spin–orbit coupling (ASOC). A large splitting energy of spin-up spin-down bands at the Fermi level E F, Δ {{E}\\text{ASOC}}∼ 100 meV is observed and a sizeable ratio Δ {{E}\\text{ASOC}}/{{k}\\text{B}}{{T}\\text{c}}∼ 640 could classify the studied compound into the class of noncentrosymmetric superconductors with strong ASOC. The noncentrosymmetry of the crystal structure and the atomic relativistic effects are both responsible for an importance of ASOC in Th7Co3. The calculated results for the density of states show a Van Hove singularity just below E F and dominant role of the 6d electrons of Th to the superconductivity.

  5. Determination of the quantum dot band gap dependence on particle size from optical absorbance and transmission electron microscopy measurements.

    PubMed

    Segets, Doris; Lucas, J Matthew; Klupp Taylor, Robin N; Scheele, Marcus; Zheng, Haimei; Alivisatos, A Paul; Peukert, Wolfgang

    2012-10-23

    This work addresses the determination of arbitrarily shaped particle size distributions (PSDs) from PbS and PbSe quantum dot (QD) optical absorbance spectra in order to arrive at a relationship between band gap energy and particle size over a large size range. Using a modified algorithm which was previously developed for ZnO, we take only bulk absorption data from the literature and match the PSDs derived from QD absorbance spectra with those from transmission electron microscopical (TEM) image analysis in order to arrive at the functional dependence of the band gap on particle size. Additional samples sized solely from their absorbance spectra with our algorithm show excellent agreement with TEM results. We investigate the influence of parameters of the TEM image analysis such as threshold value on the final result. The band gap versus size relationship developed from analysis of just two samples lies well within the bounds of a number of published data sets. We believe that our methodology provides an attractive shortcut for the study of various novel quantum-confined direct band gap semiconductor systems as it permits the band gap energies of a broad size range of QDs to be probed with relatively few synthetic experiments and without quantum mechanical simulations. PMID:22984808

  6. Generation and application of a subpicosecond high brightness electron single bunch at the S-band linear accelerator

    NASA Astrophysics Data System (ADS)

    Uesaka, Mitsuru; Kozawa, Takahiro; Kobayashi, Toshiaki; Ueda, Toru; Miya, Kenzo

    1996-04-01

    A subpicosecond 37-MeV electron single bunch was generated at the S-band linear accelerator of the Nuclear Engineering Research Laboratory, University of Tokyo. An original single bunch with a pulse width (FWHM) of less than 10 picoseconds was successfully compressed to a subpicosecond time domain by achromatic magnetic pulse compression. The energy modulation was optimally matched to the magnetic optics to achieve the most effective compression by tuning RF power and phase of the microwave. A femtosecond streak camera with a time resolution of 200 fs was used to measure the pulse shape of electron bunches by one shot via Cherenkov radiation emitted by the electrons in air. The specification of optical components was also optimized to avoid pulse broadening due to optical dispersion. Finally, the shortest pulse width in FWHM is 0.7ps in the best operating mode. The compressed bunch has an electric charge of 1 nC (6.2×109 electrons) on average. The subpicosecond electron single bunch will be utilized for exploration of ultrafast and fundamental radiation physics and chemistry. As the next project, we propose a femtosecond ultrafast quantum phenomena research facility where both 100-fs electron and laser pulses will be available. Especially, an X-band (11.424-GHz) femtosecond electron linac is under design.

  7. Nitrogen defects in wide band gap oxides: defect equilibria and electronic structure from first principles calculations.

    PubMed

    Polfus, Jonathan M; Bjørheim, Tor S; Norby, Truls; Haugsrud, Reidar

    2012-09-01

    The nitrogen related defect chemistry and electronic structure of wide band gap oxides are investigated by density functional theory defect calculations of N(O)(q), NH(O)(×), and (NH2)(O)(·) as well as V(O)(··) and OH(O)(·) in MgO, CaO, SrO, Al(2)O(3), In(2)O(3), Sc(2)O(3), Y(2)O(3), La(2)O(3), TiO(2), SnO(2), ZrO(2), BaZrO(3), and SrZrO(3). The N(O)(q) acceptor level is found to be deep and the binding energy of NH(O)(×) with respect to N(O)' and (OH(O)(·) is found to be significantly negative, i.e. binding, in all of the investigated oxides. The defect structure of the oxides was found to be remarkably similar under reducing and nitriding conditions (1 bar N(2), 1 bar H(2) and 1 × 10(-7) bar H(2)O): NH(O)(×) predominates at low temperatures and [N(O)'] = 2[V(O)(··) predominates at higher temperatures (>900 K for most of the oxides). Furthermore, we evaluate how the defect structure is affected by non-equilibrium conditions such as doping and quenching. In terms of electronic structure, N(O)' is found to introduce isolated N-2p states within the band gap, while the N-2p states of NH(O)(×) are shifted towards, or overlap with the VBM. Finally, we assess the effect of nitrogen incorporation on the proton conducting properties of oxides and comment on their corrosion resistance in nitriding atmospheres in light of the calculated defect structures. PMID:22828729

  8. Band parameters of InGaAs/GaAs quantum dots: electronic properties study

    NASA Astrophysics Data System (ADS)

    Yahyaoui, M.; Sellami, K.; Boujdaria, K.; Chamarro, M.; Testelin, C.

    2013-12-01

    We have made a systematic investigation of the band diagram calculation of strained and unstrained InxGa1 - xAs alloys in order to extract accurate and adapted parameters which are useful to the electronic properties of InxGa1 - xAs/GaAs quantum dots. As an application, the 40-band k.p model is used to describe the band offsets as well as the band parameters in the strained InxGa1 - xAs/GaAs system. The κ valence band parameter as well as g* Landé factor depending of the indium concentration were estimated. These results are analyzed and compared with experiment.

  9. Meissner Effect of Dirac Electrons in Superconducting State Due to Inter-Band Effect

    NASA Astrophysics Data System (ADS)

    Mizoguchi, Tomonari; Ogata, Masao

    2015-08-01

    Dirac electrons in solids show characteristic physical properties due to their linear dispersion relation and two-band nature. Although the transport phenomena of Dirac electrons in a normal state have intensively been studied, the transport phenomena in a superconducting state have not been fully understood. In particular, it is not clear whether Dirac electrons in a superconducting state show Meissner effect (ME), since a diamagnetic term of a current operator is absent as a result of the linear dispersion. We investigate the ME of three dimensional massive Dirac electrons in a superconducting state on the basis of Kubo formula, and clarify that Meissner kernel becomes finite by use of the inter-band contribution. This mechanism of the ME for Dirac electrons is completely different from that for the electrons in usual metals. Our result shows that the Meissner kernel remains finite even when the superconducting gap vanishes. This is an unavoidable problem in the Dirac electron system as reported in the previous works. Thus, we use a prescription in which we subtract the normal state contribution. In order to justify this prescription, we develop a specific model where the Meissner kernel is obtained by the prescription. We also derive the result for the electron gas by taking the non-relativistic limit of Dirac Hamiltonian, and clarify that the diamagnetic term of the Meissner kernel can be regarded as the inter-band contribution between electrons and positrons in terms of the Dirac model.

  10. Energy band diagram of device-grade silicon nanocrystals.

    PubMed

    Macias-Montero, M; Askari, S; Mitra, S; Rocks, C; Ni, C; Svrcek, V; Connor, P A; Maguire, P; Irvine, J T S; Mariotti, D

    2016-03-17

    Device grade silicon nanocrystals (NCs) are synthesized using an atmospheric-pressure plasma technique. The Si NCs have a small and well defined size of about 2.3 nm. The synthesis system allows for the direct creation of thin films, enabling a range of measurements to be performed and easy implementation of this material in different devices. The chemical stability of the Si NCs is evaluated, showing relatively long-term durability thanks to hydrogen surface terminations. Optical and electrical characterization techniques, including Kelvin probe, ultraviolet photoemission spectroscopy and Mott-Schottky analysis, are employed to determine the energy band diagram of the Si NCs. PMID:26939617

  11. Tuning two-dimensional band structure of Cu(111) surface-state electrons that interplay with artificial supramolecular architectures

    NASA Astrophysics Data System (ADS)

    Wang, Shiyong; Wang, Weihua; Tan, Liang Z.; Li, Xing Guang; Shi, Zilang; Kuang, Guowen; Liu, Pei Nian; Louie, Steven G.; Lin, Nian

    2013-12-01

    We report on the modulation of two-dimensional (2D) bands of Cu(111) surface-state electrons by three isostructural supramolecular honeycomb architectures with different periodicity or constituent molecules. Using Fourier-transformed scanning tunneling spectroscopy and model calculations, we resolved the 2D band structures and found that the intrinsic surface-state band is split into discrete bands. The band characteristics including band gap, band bottom, and bandwidth are controlled by the network unit cell size and the nature of the molecule-surface interaction. In particular, Dirac cones emerge where the second and third bands meet at the K points of the Brillouin zone of the supramolecular lattice.

  12. Engineering the electronic structure and band gap of boron nitride nanoribbon via external electric field

    NASA Astrophysics Data System (ADS)

    Chegel, Raad

    2016-06-01

    By using the third nearest neighbor modified tight binding (3NN-TB) method, the electronic structure and band gap of BNNRs under transverse electric fields are explored. The band gap of the BNNRs has a decreasing with increasing the intensity of the applied electric field, independent on the ribbon edge types. Furthermore, an analytic model for the dependence of the band gap in armchair and zigzag BNNRs on the electric field is proposed. The reduction of E g is similar for some N a armchair and N z zigzag BNNRs independent of their edges.

  13. Application of Superconducting Hot-Electron Bolometer Mixers for Terahertz-Band Astronomy

    NASA Astrophysics Data System (ADS)

    Maezawa, Hiroyuki

    2015-03-01

    Recently, a next-generation heterodyne mixer detector - a hot electron bolometer (HEB) mixer employing a superconducting microbridge - has gradually opened up terahertz-band astronomy. The surrounding state-of-the-art technologies including fabrication processes, 4 K cryostats, cryogenic low-noise amplifiers, local oscillator sources, micromachining techniques, and spectrometers, as well as the HEB mixers, have played a valuable role in the development of super-low-noise heterodyne spectroscopy systems for the terahertz band. The current developmental status of terahertz-band HEB mixer receivers and their applications for spectroscopy and astronomy with ground-based, airborne, and satellite telescopes are presented.

  14. The electronic structures of vanadate salts: Cation substitution as a tool for band gap manipulation

    NASA Astrophysics Data System (ADS)

    Dolgos, Michelle R.; Paraskos, Alexandra M.; Stoltzfus, Matthew W.; Yarnell, Samantha C.; Woodward, Patrick M.

    2009-07-01

    The electronic structures of six ternary metal oxides containing isolated vanadate ions, Ba 3(VO 4) 2, Pb 3(VO 4) 2, YVO 4, BiVO 4, CeVO 4 and Ag 3VO 4 were studied using diffuse reflectance spectroscopy and electronic structure calculations. While the electronic structure near the Fermi level originates largely from the molecular orbitals of the vanadate ion, both experiment and theory show that the cation can strongly influence these electronic states. The observation that Ba 3(VO 4) 2 and YVO 4 have similar band gaps, both 3.8 eV, shows that cations with a noble gas configuration have little impact on the electronic structure. Band structure calculations support this hypothesis. In Pb 3(VO 4) 2 and BiVO 4 the band gap is reduced by 0.9-1.0 eV through interactions of (a) the filled cation 6 s orbitals with nonbonding O 2 p states at the top of the valence band, and (b) overlap of empty 6 p orbitals with antibonding V 3 d-O 2 p states at the bottom of the conduction band. In Ag 3VO 4 mixing between filled Ag 4 d and O 2 p states destabilizes states at the top of the valence band leading to a large decrease in the band gap ( Eg=2.2 eV). In CeVO 4 excitations from partially filled 4 f orbitals into the conduction band lower the effective band gap to 1.8 eV. In the Ce 1-xBi xVO 4 (0≤ x≤0.5) and Ce 1-xY xVO 4 ( x=0.1, 0.2) solid solutions the band gap narrows slightly when Bi 3+ or Y 3+ are introduced. The nonlinear response of the band gap to changes in composition is a result of the localized nature of the Ce 4 f orbitals.

  15. Coexisting Honeycomb and Kagome Characteristics in the Electronic Band Structure of Molecular Graphene.

    PubMed

    Paavilainen, Sami; Ropo, Matti; Nieminen, Jouko; Akola, Jaakko; Räsänen, Esa

    2016-06-01

    We uncover the electronic structure of molecular graphene produced by adsorbed CO molecules on a copper (111) surface by means of first-principles calculations. Our results show that the band structure is fundamentally different from that of conventional graphene, and the unique features of the electronic states arise from coexisting honeycomb and Kagome symmetries. Furthermore, the Dirac cone does not appear at the K-point but at the Γ-point in the reciprocal space and is accompanied by a third, almost flat band. Calculations of the surface structure with Kekulé distortion show a gap opening at the Dirac point in agreement with experiments. Simple tight-binding models are used to support the first-principles results and to explain the physical characteristics behind the electronic band structures. PMID:27176628

  16. Vibrational effects on surface energies and band gaps in hexagonal and cubic ice

    NASA Astrophysics Data System (ADS)

    Engel, Edgar A.; Monserrat, Bartomeu; Needs, Richard J.

    2016-07-01

    Surface energies of hexagonal and cubic water ice are calculated using first-principles quantum mechanical methods, including an accurate description of anharmonic nuclear vibrations. We consider two proton-orderings of the hexagonal and cubic ice basal surfaces and three proton-orderings of hexagonal ice prism surfaces, finding that vibrations reduce the surface energies by more than 10%. We compare our vibrational densities of states to recent sum frequency generation absorption measurements and identify surface proton-orderings of experimental ice samples and the origins of characteristic absorption peaks. We also calculate zero point quantum vibrational corrections to the surface electronic band gaps, which range from -1.2 eV for the cubic ice basal surface up to -1.4 eV for the hexagonal ice prism surface. The vibrational corrections to the surface band gaps are up to 12% smaller than for bulk ice.

  17. Spatially resolved band alignments at Au-hexadecanethiol monolayer-GaAs(001) interfaces by ballistic electron emission microscopy

    SciTech Connect

    Junay, A.; Guézo, S. Turban, P.; Delhaye, G.; Lépine, B.; Tricot, S.; Ababou-Girard, S.; Solal, F.

    2015-08-28

    We study structural and electronic inhomogeneities in Metal—Organic Molecular monoLayer (OML)—semiconductor interfaces at the sub-nanometer scale by means of in situ Ballistic Electron Emission Microscopy (BEEM). BEEM imaging of Au/1-hexadecanethiols/GaAs(001) heterostructures reveals the evolution of pinholes density as a function of the thickness of the metallic top-contact. Using BEEM in spectroscopic mode in non-short-circuited areas, local electronic fingerprints (barrier height values and corresponding spectral weights) reveal a low-energy tunneling regime through the insulating organic monolayer. At higher energies, BEEM evidences new conduction channels, associated with hot-electron injection in the empty molecular orbitals of the OML. Corresponding band diagrams at buried interfaces can be thus locally described. The energy position of GaAs conduction band minimum in the heterostructure is observed to evolve as a function of the thickness of the deposited metal, and coherently with size-dependent electrostatic effects under the molecular patches. Such BEEM analysis provides a quantitative diagnosis on metallic top-contact formation on organic molecular monolayer and appears as a relevant characterization for its optimization.

  18. The electronic band structures of gadolinium chalcogenides: a first-principles prediction for neutron detecting

    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.

  19. The electronic band structures of gadolinium chalcogenides: a first-principles prediction for neutron detecting.

    PubMed

    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. PMID:27049355

  20. A microscopic two-band model for the electron-hole asymmetry in high-Tc superconductors and reentering behavior

    NASA Astrophysics Data System (ADS)

    Bru, J.-B.; Pedra, W. de Siqueira; Dömel, A.-S.

    2011-07-01

    To our knowledge there is no rigorously analyzed microscopic model explaining the electron-hole asymmetry of the critical temperature seen in high-Tc cuprate superconductors - at least no model not breaking artificially this symmetry. We present here a microscopic two-band model based on the structure of energetic levels of holes in CuO2 conducting layers of cuprates. In particular, our Hamiltonian does not contain ad hoc terms implying - explicitly - different masses for electrons and holes. We prove that two energetically near-lying interacting bands can explain the electron-hole asymmetry. Indeed, we rigorously analyze the phase diagram of the model and show that the critical temperatures for fermion densities below half-filling can manifest a very different behavior as compared to the case of densities above half-filling. This fact results from the inter-band interaction and intra-band Coulomb repulsion in interplay with thermal fluctuations between two energetic levels. So, if the energy difference between bands is too big (as compared to the energy scale defined by the critical temperatures of superconductivity) then the asymmetry disappears. Moreover, the critical temperature turns out to be a non-monotonic function of the fermion density and the phase diagram of our model shows "superconducting domes" as in high-Tc cuprate superconductors. This explains why the maximal critical temperature is attained at donor densities away from the maximal one. Outside the superconducting phase and for fermion densities near half-filling the thermodynamics governed by our Hamiltonian corresponds, as in real high-Tc materials, to a Mott-insulating phase. The nature of the inter-band interaction can be electrostatic (screened Coulomb interaction), magnetic (for instance, some Heisenberg-type one-site spin-spin interaction), or a mixture of both. If the inter-band interaction is predominately magnetic then - additionally to the electron-hole asymmetry - we observe a

  1. Complete radiative terms for the electron/electronic energy equation

    SciTech Connect

    Stanley, S.A.; Carlson, L.A.

    1994-10-01

    A derivation of the radiative terms in the electron/electronic energy equation is presented, properly accounting for the effects of absorption and emission of radiation on the individual energy modes of the gas. This electron/electronic energy equation with the complete radiative terms has successfully been used to model the radiation-dominated precursor ahead of the bow shock of a hypersonic vehicle entering the Earth`s atmosphere. 8 refs.

  2. Structural analysis, electronic and optical properties of the synthesized Sb2S3 nanowires with small band gap

    NASA Astrophysics Data System (ADS)

    Validžić, I. Lj; Mitrić, M.; Abazović, N. D.; Jokić, B. M.; Milošević, A. S.; Popović, Z. S.; Vukajlović, F. R.

    2014-03-01

    We report a simple colloidal synthesis of two types of Sb2S3 nanowires with small band gap and high aspect ratio. Field-emission scanning electron and transmission electron microscopies confirmed formation of high aspect ratio Sb2S3 nanowires, separated in the form of bundles and coalesced with each other in long bars. Diffuse reflectance and absorption spectroscopies revealed that the optical band-gap energies of the synthesized nanowires separated in the form of bundles are 1.56 and 1.59 eV, and coalesced with each other in long bars are 1.36 and 1.28 eV, respectively. The structure refinement showed that Sb2S3 powders belong to the orthorhombic structure with space group Pnma (no. 62). It was found that Sb2S3 nanowires separated in the form of bundles predominantly grow along the [0 1 0] direction being in the needle-like shape. The nanowires coalesced with each other in long bars rise in the form of long bars, are ribbon-like in shape and have expressed {1 0 1} facets which grow along the [0 1 0] direction. No peaks in photoluminescence spectra were observed in the spectral range from 250 to 600 nm. In order to shed more light on the experimental results concerning the band-gap energies and, in the literature generally poorly investigated electronic properties of the synthesized material, we performed theoretical calculations of the electronic structure and optical properties of the Sb2S3 samples synthesized here. This was done on the basis of density functional theory with the generalized gradient approximation, and also with an improved version of the exchange potential suggested recently by Tran and Blaha. The main characteristic is the significant improvement of the band gap value.

  3. Thermo electronic laser energy conversion

    NASA Technical Reports Server (NTRS)

    Hansen, L. K.; Rasor, N. S.

    1976-01-01

    The thermo electronic laser energy converter (TELEC) is described and compared to the Waymouth converter and the conventional thermionic converter. The electrical output characteristics and efficiency of TELEC operation are calculated for a variety of design variables. Calculations and results are briefly outlined. It is shown that the TELEC concept can potentially convert 25 to 50 percent of incident laser radiation into electric power at high power densities and high waste heat rejection temperatures.

  4. Broad band spectral energy distribution studies of Fermi bright blazars

    NASA Astrophysics Data System (ADS)

    Monte, C.; Giommi, P.; Cavazzuti, E.; Gasparrini, D.; Rainò, S.; Fuhrmann, L.; Angelakis, E.; Villata, M.; Raiteri, C. M.; Perri, M.; Richards, J.

    2011-02-01

    The Fermi Gamma-ray Space Telescope was successfully launched on June 11, 2008 and has already opened a new era for gamma-ray astronomy. The Large Area Telescope (LAT), the main instrument on board Fermi, presents a significant improvement in sensitivity over its predecessor EGRET, due to its large field of view and effective area, combined with its excellent timing capabilities. The preliminary results of the Spectral Energy Distribution Analysis performed on a sample of bright blazars are presented. For this study, the data from the first three months of data collection of Fermi have been used. The analysis is extended down to radio, mm, near-IR, optical, UV and X-ray bands and up to TeV energies based on unprecedented sample of simultaneous multi-wavelength observations by GASP-WEBT.

  5. Secondary electron emission from lunar soil: Yields, energy distributions, and charging effects

    NASA Astrophysics Data System (ADS)

    Dukes, Catherine A.; Baragiola, Raúl A.

    2013-12-01

    We report the electron emission and charging of sub-mature lunar highland soil 61241 by electron impact under ultra-high vacuum for 40-2000 eV electrons. The energy distribution of emitted secondary electrons was measured as a function of primary electron energy under neutral charging conditions, and electron energy loss spectroscopy was used to determine the ˜8 eV band gap. Total electron yields were obtained with low electron fluxes. Imaging the soil with a Scanning Auger Microprobe using 10 keV electrons revealed differential grain motion induced by charging in ultra-high vacuum.

  6. Measurements of the electronic transition moments of C2-band systems

    NASA Technical Reports Server (NTRS)

    Cooper, D. M.; Nicholls, R. W.

    1975-01-01

    Electronic transition moments of seven C2 singlet and triplet band systems, which are in the 0.2 to 1.2 micron spectral region, have been measured. The measurements were made in emission behind incident shock waves in C2H2-argon mixtures. Narrow band-pass radiometers were used to obtain absolute measurements of shock-excited C2 radiation from which absolute electronic transition moments are derived by a synthetic spectrum analysis. New results are reported for the Ballik-Ramsay, Phillips, Swan, Deslandres-d'Azambuja, Fox-Herzberg, Mulliken, and Freymark systems.

  7. Electron pairing in the presence of incipient bands in iron-based superconductors

    NASA Astrophysics Data System (ADS)

    Chen, Xiao; Maiti, S.; Linscheid, A.; Hirschfeld, P. J.

    2015-12-01

    Recent experiments on certain Fe-based superconductors have hinted at a role for paired electrons in "incipient" bands that are close to, but do not cross, the Fermi level. Related theoretical works disagree on whether or not strong-coupling superconductivity is required to explain such effects, and whether a critical interaction strength exists. In this work, we consider various versions of the model problem of pairing of electrons in the presence of an incipient band, within a simple multiband weak-coupling BCS approximation. We categorize the problem into two cases: case (i), where superconductivity arises from the "incipient band pairing" alone, and case (ii), where it is induced on an incipient band by pairing due to Fermi-surface-based interactions. Negative conclusions regarding the importance of incipient bands have been drawn so far largely based on case (i), but we show explicitly that models under case (ii) are qualitatively different, and can explain the nonexponential suppression of Tc, as well as robust large gaps on an incipient band. In the latter situation, large gaps on the incipient band do not require a critical interaction strength. We also model the interplay between phonon and spin fluctuation driven superconductivity and describe situations in which they can enhance each other rather than compete. Finally, we discuss the effect of the dimensionality of the incipient band on our results. We argue that pairing on incipient bands may be significant and important in several Fe-based materials, including LiFeAs, FeSe intercalates, and FeSe monolayers on strontium titanate, and indeed may contribute to high critical temperatures in some cases.

  8. Electronic structure of reconstructed InAs(001) surfaces - identification of bulk and surface bands based on their symmetries

    NASA Astrophysics Data System (ADS)

    Olszowska, Natalia; Kolodziej, Jacek J.

    2016-02-01

    Using angle-resolved photoelectron spectroscopy (ARPES) band structures of indium- and arsenic-terminated InAs(001) surfaces are investigated. These surfaces are highly reconstructed, elementary cells of their lattices contain many atoms in different chemical configurations, and moreover, they are composed of domains having related but different reconstructions. These domain-type surface reconstructions result in the reciprocal spaces containing regions with well-defined k→∥-vector and regions with not-well-defined one. In the ARPES spectra most of the surface related features appear as straight lines in the indeterminate k→∥-vector space. It is shown that, thanks to differences in crystal and surface symmetries, the single photon energy ARPES may be successfully used for classification of surface and bulk bands of electronic states on complex, highly reconstructed surfaces instead of the most often used variable photon energy studies.

  9. Electronic band structures of Ge1-xSnx semiconductors: A first-principles density functional theory study

    NASA Astrophysics Data System (ADS)

    Lee, Ming-Hsien; Liu, Po-Liang; Hong, Yung-An; Chou, Yen-Ting; Hong, Jia-Yang; Siao, Yu-Jin

    2013-02-01

    We conduct first-principles total-energy density functional calculations to study the band structures in Ge1-xSnx infrared semiconductor alloys. The norm-conserving optimized pseudopotentials of Ge and Sn have been constructed for electronic structure calculations. The composition-bandgap relationships in Ge1-xSnx lattices are evaluated by a detailed comparison of structural models and their electronic band structures. The critical Sn composition related to the transition from indirect- to direct-gap in Ge1-xSnx alloys is estimated to be as low as x ˜ 0.016 determined from the parametric fit. Our results show that the crossover Sn concentration occurs at a lower critical Sn concentration than the values predicted from the absorption measurements. However, early results indicate that the reliability of the critical Sn concentration from such measurements is hard to establish, since the indirect gap absorption is much weaker than the direct gap absorption. We find that the direct band gap decreases exponentially with the Sn composition over the range 0 0.375, in very good agreement with the theoretical observed behavior [D. W. Jenkins and J. D. Dow, Phys. Rev. B 36, 7994, 1987]. For homonuclear and heteronuclear complexes of Ge1-xSnx alloys, the indirect band gap at L-pointis is found to decrease homonuclear Ge-Ge bonds or increase homonuclear Sn-Sn bonds as a result of the reduced L valley. All findings agree with previously reported experimental and theoretical results. The analysis suggests that the top of valence band exhibits the localization of bond charge and the bottom of the conduction band is composed of the Ge 4s4p and/or Sn 5s5p atomic orbits.

  10. Temperature Dependence of Band Gaps in Semiconductors: Electron-Phonon Interaction

    NASA Astrophysics Data System (ADS)

    Bhosale, J. S.; Ramdas, A. K.; Burger, A.; Muñoz, A.; Romero, A. H.; Cardona, M.; Lauck, R.; Kremer, R. K.

    2013-03-01

    A theoretical investigation with ab initio techniques of the electron-phonon interaction of semiconductors with chalcopyrite structure and its comparison with modulated reflectivity experiments yield a striking difference between those with (AgGaS2) and without (ZnSnAs2) d electrons in their valence bands. The former exhibit a non-monotonic temperature dependence of the band gaps whose origin is not yet fully understood. The analysis of this temperature dependence with the Bose-Einstein oscillator model[1] involving two oscillator terms having weights of opposite signs, provides an excellent agreement with the experimental data and correlates well with the characteristic peaks in the phonon density of states associated with the acoustical phonon modes. This work underscores the need for theoretical understanding of the electron-phonon interaction involving d electrons, particularly in ab initio investigations.

  11. Quasiparticle band gap of organic-inorganic hybrid perovskites: Crystal structure, spin-orbit coupling, and self-energy effects

    NASA Astrophysics Data System (ADS)

    Gao, Weiwei; Gao, Xiang; Abtew, Tesfaye; Sun, Yiyang; Zhang, Shengbai; Zhang, Peihong

    The quasiparticle band gaps of organic-inorganic hybrid perovskites are often determined (and can be controlled) by various factors, complicating predictive materials optimization. Here we report a comprehensive investigation on the band gap formation mechanism in CH3NH3PbI3 by decoupling various contributing factors which ultimately determine their electronic structure and quasiparticle band gap. Four major factors, namely, quasiparticle self-energy, spin-orbit coupling, volume (lattice constant) effects, and structural distortions due to the presence of organic molecules, and their influences on the quasiparticle band structure of organometal 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 through a lattice distortion mechanism and by controlling the overall lattice constants (thus the chemical bonding of the optically active PbI3-). 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. This work is supported by the National Natural Science Foundation of China (Grant No. 11328401), NSF (Grant No. DMR-0946404 and DMR-1506669), and the SUNY Networks of Excellence.

  12. Band gap bowing and electron localization of (GaxIn1-x)N

    SciTech Connect

    Lee, Byounghak; Wang, Lin-Wang

    2006-05-09

    The band gap bowing and the electron localization ofGaxIn1-xN are calculated using both the local density approximation (LDA)and screened-exchange local density functional (sX-LDA) methods. Thecalculated sX-LDA band gaps are in good agreement with the experimentallyobserved values, with errors of -0.26 and 0.09 eV for bulk GaN and InN,respectively. The LDA band gap errors are 1.33 and 0.81 eV for GaN andInN, in order. In contrast to the gap itself, the band gap bowingparameter is found to be very similar in sX-LDA and LDA. We identify thelocalization of hole states in GaxIn1-xN alloys along In-N-In chains. Thepredicted localizationis stronger in sX-LDA.

  13. Electron microscopy and x-ray diffraction evidence for two Z-band structural states.

    PubMed

    Perz-Edwards, Robert J; Reedy, Michael K

    2011-08-01

    In vertebrate muscles, Z-bands connect adjacent sarcomeres, incorporate several cell signaling proteins, and may act as strain sensors. Previous electron microscopy (EM) showed Z-bands reversibly switch between a relaxed, "small-square" structure, and an active, "basketweave" structure, but the mechanism of this transition is unknown. Here, we found the ratio of small-square to basketweave in relaxed rabbit psoas muscle varied with temperature, osmotic pressure, or ionic strength, independent of activation. By EM, the A-band and both Z-band lattice spacings varied with temperature and pressure, not ionic strength; however, the basketweave spacing was consistently 10% larger than small-square. We next sought evidence for the two Z-band structures in unfixed muscles using x-ray diffraction, which indicated two Z-reflections whose intensity ratios and spacings correspond closely to the EM measurements for small-square and basketweave if the EM spacings are adjusted for 20% shrinkage due to EM processing. We conclude that the two Z-reflections arise from the small-square and basketweave forms of the Z-band as seen by EM. Regarding the mechanism of transition during activation, the effects of Ca(2+) in the presence of force inhibitors suggested that the interconversion of Z-band forms was correlated with tropomyosin movement on actin. PMID:21806939

  14. Electronic structure of transition metal dichalcogenides monolayers 1H-MX2 (M = Mo, W; X = S, Se, Te) from ab-initio theory: new direct band gap semiconductors

    NASA Astrophysics Data System (ADS)

    Kumar, A.; Ahluwalia, P. K.

    2012-06-01

    We report first principles calculations of the electronic structure of monolayer 1H-MX2 (M = Mo, W; X = S, Se, Te), using the pseudopotential and numerical atomic orbital basis sets based methods within the local density approximation. Electronic band structure and density of states calculations found that the states around the Fermi energy are mainly due to metal d states. From partial density of states we find a strong hybridisation between metal d and chalcogen p states below the Fermi energy. All studied compounds in this work have emerged as new direct band gap semiconductors. The electronic band gap is found to decrease as one goes from sulphides to the tellurides of both Mo and W. Reducing the slab thickness systematically from bulk to monolayers causes a blue shift in the band gap energies, resulting in tunability of the electronic band gap. The magnitudes of the blue shift in the band gap energies are found to be 1.14 eV, 1.16 eV, 0.78 eV, 0.64, 0.57 eV and 0.37 eV for MoS2, WS2, MoSe2, WSe2, MoTe2 and WTe2, respectively, as we go from bulk phase (indirect band gap) to monolayer limit (direct band gap). This tunability in the electronic band gap and transitions from indirect to direct band make these materials potential candidates for the fabrication of optoelectronic devices.

  15. Electron concentrations calculated from the lower hybrid resonance noise band observed by Ogo 3.

    NASA Technical Reports Server (NTRS)

    Burtis, W. J.

    1973-01-01

    A noise band at the lower hybrid resonance (LHR) is often detected by the VLF and ELF receivers on Ogo 3, using the electric antenna. In some cases the noise band is at the geometric mean gyrofrequency as measured by the Goddard Space Flight Center (GSFC) magnetometer, and local LHR in a dense H(+) plasma is indicated; in such cases, electron concentration can be calculated, if it is assumed that heavy ions are negligible. Observations at midlatitudes and altitudes of a few earth radii show local concentrations as low as 1.4 electrons/cu cm. In one case the concentrations obtained from the LHR noise band agree with those measured simultaneously by the GSFC ion mass spectrometer within a factor of 2. In another case the concentration is observed to fall by a factor of 2 in 150 km and then to decrease roughly as R to the minus fourth power, in agreement with whistler measurements outside the plasmapause.

  16. Valence-band electronic structure evolution of graphene oxide upon thermal annealing for optoelectronics

    DOE PAGESBeta

    Yamaguchi, Hisato; Ogawa, Shuichi; Watanabe, Daiki; Hozumi, Hideaki; Gao, Yongqian; Eda, Goki; Mattevi, Cecilia; Fujita, Takeshi; Yoshigoe, Akitaka; Ishizuka, Shinji; et al

    2016-04-08

    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

  17. Electron pairing in the presence of incipient bands in iron-based superconductors

    NASA Astrophysics Data System (ADS)

    Linscheid, Andy; Chen, Xiao; Maiti, Saurabh; Hirschfeld, Peter

    Recent experiments on certain Fe-based superconductors (SC) have hinted at a role for paired electrons in ``incipient'' bands that are close to, but do not cross the Fermi level. Within a simple multiband weak-coupling BCS approximation, we categorize the problem into two cases: case(I) where SC arises from the incipient band pairing alone, and case(II) where it is induced on an incipient band by pairing due to Fermi-surface based interactions. Negative conclusions regarding the importance of incipient bands are largely based on case(I). However, we show explicitly that models under case(II) can explain the mild suppression of Tc, as well as robust large gaps on an incipient band. We also model the interplay between phonon and spin fluctuation (SF) driven SC and describe the bootstrap of electron-phonon SC by SF coupling the incipient and the regular bands. We argue that pairing on incipient bands may be important in several Fe-based materials, including LiFeAs, FeSe intercalates and FeSe monolayers on SrTiO3, and indeed may contribute to high Tc in some cases. In addition, we address the question whether this conclusion holds if the SF interaction is derived explicitly in the incipient band scenario and retardation effects are included on the level of the Eliashberg equations. SM was supported by NHMFL through NSF-DMR-1157490, AL and PJH were supported in part by DOE DE-FG02-05ER46236.

  18. TiS3 nanoribbons: Width-independent band gap and strain-tunable electronic properties

    NASA Astrophysics Data System (ADS)

    Kang, Jun; Sahin, Hasan; Ozaydin, H. Duygu; Senger, R. Tugrul; Peeters, François M.

    2015-08-01

    The electronic properties, carrier mobility, and strain response of TiS3 nanoribbons (TiS3 NRs) are investigated by first-principles calculations. We found that the electronic properties of TiS3 NRs strongly depend on the edge type (a or b). All a-TiS3 NRs are metallic with a magnetic ground state, while b-TiS3 NRs are direct band gap semiconductors. Interestingly, the size of the band gap and the band edge position are almost independent of the ribbon width. This feature promises a constant band gap in a b-TiS3 NR with rough edges, where the ribbon width differs in different regions. The maximum carrier mobility of b-TiS3 NRs is calculated by using the deformation potential theory combined with the effective mass approximation and is found to be of the order 103cm2V-1s-1 . The hole mobility of the b-TiS3 NRs is one order of magnitude lower, but it is enhanced compared to the monolayer case due to the reduction in hole effective mass. The band gap and the band edge position of b-TiS3 NRs are quite sensitive to applied strain. In addition we investigate the termination of ribbon edges by hydrogen atoms. Upon edge passivation, the metallic and magnetic features of a-TiS3 NRs remain unchanged, while the band gap of b-TiS3 NRs is increased significantly. The robust metallic and ferromagnetic nature of a-TiS3 NRs is an essential feature for spintronic device applications. The direct, width-independent, and strain-tunable band gap, as well as the high carrier mobility, of b-TiS3 NRs is of potential importance in many fields of nanoelectronics, such as field-effect devices, optoelectronic applications, and strain sensors.

  19. Sub-band gap photo-enhanced secondary electron emission from high-purity single-crystal chemical-vapor-deposited diamond

    NASA Astrophysics Data System (ADS)

    Yater, J. E.; Shaw, J. L.; Pate, B. B.; Feygelson, T. I.

    2016-02-01

    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 distribution 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 electron

  20. 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)

  1. Synthesis, structure and band gap energy of covalently linked cluster-assembled materials.

    PubMed

    Mandal, Sukhendu; Reber, Arthur C; Qian, Meichun; Liu, Ran; Saavedra, Hector M; Sen, Saikat; Weiss, Paul S; Khanna, Shiv N; Sen, Ayusman

    2012-10-28

    We have synthesized a series of cluster assembled materials in which the building blocks are As(7)(3-) clusters linked by group 12 metals, Zn, Cd and Hg, to investigate the effect of covalent linkers on the band gap energy. The synthesized assemblies include zero dimensional assemblies of [Zn(As(7))(2)](4-), [Cd(As(7))(2)](4-), [Hg(2)(As(7))(2)](4-), and [HgAsAs(14)](3-) in which the clusters are separated by cryptated counterions, and assemblies in which [Zn(As(7))(2)](4-), [Cd(As(7))(2)](4-) are linked by free alkali atoms into unusual three-dimensional structures. These covalently linked cluster-assembled materials have been characterized by elemental analysis, EDX and single-crystal X-ray diffraction. The crystal structure analysis revealed that in the case of Zn and Cd, the two As(7)(3-) units are linked by the metal ion, while in the case of Hg, two As(7)(3-) units are linked by either Hg-Hg or Hg-As dimers. Optical measurements indicate that the band gap energy ranges from 1.62 eV to 2.21 eV. A theoretical description based on cluster orbital theory is used to provide a microscopic understanding of the electronic character of the composite building blocks and the observed variations in the band gap energy. PMID:22940817

  2. Electronic band structure trends of perovskite halides: Beyond Pb and Sn to Ge and Si

    NASA Astrophysics Data System (ADS)

    Huang, Ling-yi; Lambrecht, Walter R. L.

    2016-05-01

    The trends in electronic band structure are studied in the cubic A B X3 halide perovskites for A =Cs ; B =Pb , Sn, Ge, Si; and X =I , Br, Cl. The gaps are found to decrease from Pb to Sn and from Ge to Si, but increase from Sn to Ge. The trend is explained in terms of the atom s levels of the group-IV element and the atomic sizes which changes the amount of hybridization with X -p and hence the valence bandwidth. Along the same series spin-orbit coupling also decreases and this tends to increase the gap because of the smaller splitting of the conduction band minimum. Both effects compensate each other to a certain degree. The trend with halogens is to reduce the gap from Cl to I, i.e., with decreasing electronegativity. The role of the tolerance factor in avoiding octahedron rotations and octahedron edge sharing is discussed. The Ge containing compounds have tolerance factor t >1 and hence do not show the series of octahedral rotation distortions and the existence of edge-sharing octahedral phases known for Pb and Sn-based compounds, but rather a rhombohedral distortion. CsGeI3 is found to have a suitable gap for photovoltaics both in its cubic (high-temperature) and rhombohedral (low-temperature) phases. The structural stability of the materials in the different phases is also discussed. We find the rhombohedral phase to have lower total energy and slightly larger gaps but to present a less significant distortion of the band structure than the edge-sharing octahedral phases, such as the yellow phase in CsSnI3. The corresponding silicon based compounds have not yet been synthesized and therefore our estimates are less certain but indicate a small gap for cubic CsSiI3 and CsSiBr3 of about 0.2 ±0.2 eV and 0.8 ±0.6 eV for CsSiCl3. The intrinsic stability of the Si compounds is discussed.

  3. Electron correlation energies in atoms

    NASA Astrophysics Data System (ADS)

    McCarthy, Shane Patrick

    This dissertation is a study of electron correlation energies Ec in atoms. (1) Accurate values of E c are computed for isoelectronic sequences of "Coulomb-Hooke" atoms with varying mixtures of Coulombic and Hooke character. (2) Coupled-cluster calculations in carefully designed basis sets are combined with fully converged second-order Moller-Plesset perturbation theory (MP2) computations to obtain fairly accurate, non-relativistic Ec values for the 12 closed-shell atoms from Ar to Rn. The complete basis-set (CBS) limits of MP2 energies are obtained for open-shell atoms by computations in very large basis sets combined with a knowledge of the MP2/CBS limit for the next larger closed-shell atom with the same valence shell structure. Then higher-order correlation corrections are found by coupled-cluster calculations using basis sets that are not quite as large. The method is validated for the open-shell atoms from Al to Cl and then applied to get E c values, probably accurate to 3%, for the 4th-period open-shell atoms: K, Sc-Cu, and Ga-Br. (3) The results show that, contrary to quantum chemical folklore, MP2 overestimates |Ec| for atoms beyond Fe. Spin-component scaling arguments are used to provide a simple explanation for this overestimation. (4) Eleven non-relativistic density functionals, including some of the most widely-used ones, are tested on their ability to predict non-relativistic, electron correlation energies for atoms and their cations. They all lead to relatively poor predictions for the heavier atoms. Several novel, few-parameter, density functionals for the correlation energy are developed heuristically. Four new functionals lead to improved predictions for the 4th-period atoms without unreasonably compromising accuracy for the lighter atoms. (5) Simple models describing the variation of E c with atomic number are developed.

  4. Understanding the electronic band structure of Pt-alloys for surface reactivity

    NASA Astrophysics Data System (ADS)

    Jung, Jongkeun; Kim, Beomyoung; Hong, Ji Sook; Jin, Tae Won; Shim, Ji Hoon; Nemsak, Slavomir; Denlinger, Jonathan D.; Masashi, Arita; Kenya, Shimada; Kim, Changyoung; Mun, Bongjin Simon

    In polymer exchange membrane fuel cell (PEMFC), the oxygen reduction reaction (ORR) at cathode side has been continuously investigated due to its critical importance in performance of fuel cell. So far, even with best industrial catalyst made with Pt, the performance of ORR is too far below from the commercial purpose. In 2007, Stamenkovic et al. showed that Pt alloys with 3- dtransition metal exhibited significantly improved ORR performance and pointed out the altered electronic structure of surface as the major contributing factor for enhanced ORR. Since 1990, with the advance of DFT calculation, the trend of surface chemical reactivity is explained with the analysis of d-band structures, known as d-band model. While d-band provides valid insight on surface chemical reactivity based on the valence band DOS, the relation between surface work function and DOS has not been well understood. The element-specific local electronic band structure of Pt alloys are identified by ARPES measurement, and the correlation between surface work function and local charge density is investigated.

  5. ADVANCED X-BAND TEST ACCELERATOR FOR HIGH BRIGHTNESS ELECTRON AND GAMMA RAY BEAMS

    SciTech Connect

    Marsh, R A; Anderson, S G; Barty, C P; Chu, T S; Ebbers, C A; Gibson, D J; Hartemann, F V; Adolphsen, C; Jongewaard, E N; Raubenheimer, T; Tantawi, S G; Vlieks, A E; Wang, J W

    2010-05-12

    In support of Compton scattering gamma-ray source efforts at LLNL, a multi-bunch test stand is being developed to investigate accelerator optimization for future upgrades. This test stand will enable work to explore the science and technology paths required to boost the current 10 Hz monoenergetic gamma-ray (MEGa-Ray) technology to an effective repetition rate exceeding 1 kHz, potentially increasing the average gamma-ray brightness by two orders of magnitude. Multiple bunches must be of exceedingly high quality to produce narrow-bandwidth gamma-rays. Modeling efforts will be presented, along with plans for a multi-bunch test stand at LLNL. The test stand will consist of a 5.5 cell X-band rf photoinjector, single accelerator section, and beam diagnostics. The photoinjector will be a high gradient standing wave structure, featuring a dual feed racetrack coupler. The accelerator will increase the electron energy so that the emittance can be measured using quadrupole scanning techniques. Multi-bunch diagnostics will be developed so that the beam quality can be measured and compared with theory. Design will be presented with modeling simulations, and layout plans.

  6. Advanced X-Band Test Accelerator for High Brightness Electron and Gamma Ray Beams

    SciTech Connect

    Marsh, Roark; Anderson, Scott; Barty, Christopher; Chu, Tak Sum; Ebbers, Chris; Gibson, David; Hartemann, Fred; Adolphsen, Chris; Jongewaard, Erik; Raubenheimer, Tor; Tantawi, Sami; Vlieks, Arnold; Wang, Juwen; /SLAC

    2012-07-03

    In support of Compton scattering gamma-ray source efforts at LLNL, a multi-bunch test stand is being developed to investigate accelerator optimization for future upgrades. This test stand will enable work to explore the science and technology paths required to boost the current 10 Hz monoenergetic gamma-ray (MEGa-Ray) technology to an effective repetition rate exceeding 1 kHz, potentially increasing the average gamma-ray brightness by two orders of magnitude. Multiple bunches must be of exceedingly high quality to produce narrow-bandwidth gamma-rays. Modeling efforts will be presented, along with plans for a multi-bunch test stand at LLNL. The test stand will consist of a 5.5 cell X-band rf photoinjector, single accelerator section, and beam diagnostics. The photoinjector will be a high gradient standing wave structure, featuring a dual feed racetrack coupler. The accelerator will increase the electron energy so that the emittance can be measured using quadrupole scanning techniques. Multi-bunch diagnostics will be developed so that the beam quality can be measured and compared with theory. Design will be presented with modeling simulations, and layout plans.

  7. Excitation of the ligand-to-metal charge transfer band induces electron tunnelling in azurin

    SciTech Connect

    Baldacchini, Chiara; Bizzarri, Anna Rita; Cannistraro, Salvatore

    2014-03-03

    Optical excitation of azurin blue copper protein immobilized on indium-tin oxide, in resonance with its ligand-to-metal charge transfer absorption band, resulted in a light-induced current tunnelling within the protein milieu. The related electron transport rate is estimated to be about 10{sup 5} s{sup −1}. A model based on resonant tunnelling through an azurin excited molecular state is proposed. The capability of controlling electron transfer processes through light pulses opens interesting perspectives for implementation of azurin in bio-nano-opto-electronic devices.

  8. Energy Efficient Electronics Cooling Project

    SciTech Connect

    Steve O'Shaughnessey; Tim Louvar; Mike Trumbower; Jessica Hunnicutt; Neil Myers

    2012-02-17

    Parker Precision Cooling Business Unit was awarded a Department of Energy grant (DE-EE0000412) to support the DOE-ITP goal of reducing industrial energy intensity and GHG emissions. The project proposed by Precision Cooling was to accelerate the development of a cooling technology for high heat generating electronics components. These components are specifically related to power electronics found in power drives focused on the inverter, converter and transformer modules. The proposed cooling system was expected to simultaneously remove heat from all three of the major modules listed above, while remaining dielectric under all operating conditions. Development of the cooling system to meet specific customer's requirements and constraints not only required a robust system design, but also new components to support long system functionality. Components requiring further development and testing during this project included pumps, fluid couplings, cold plates and condensers. All four of these major categories of components are required in every Precision Cooling system. Not only was design a key area of focus, but the process for manufacturing these components had to be determined and proven through the system development.

  9. Electronic structure descriptor for the discovery of narrow-band red-emitting phosphors

    DOE PAGESBeta

    Wang, Zhenbin; Chu, Iek -Heng; Zhou, Fei; Ong, Shyue Ping

    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 Eu2+-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 Eu2+ 4f7 bands. By incorporating this descriptor in a high-throughput first-principles screening of 2259 nitride compounds, we identify five promising new nitride hosts for Eu2+-activated red-emitting phosphors that are predicted to exhibit goodmore » 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

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

    NASA Astrophysics Data System (ADS)

    Kishi, Ayaka; Oda, Masato; Shinozuka, Yuzo

    2016-05-01

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

  11. Observation of strong electron pairing on bands without Fermi surfaces in LiFe1-xCoxAs

    NASA Astrophysics Data System (ADS)

    Miao, H.; Qian, T.; Shi, X.; Richard, P.; Kim, T. K.; Hoesch, M.; Xing, L. Y.; Wang, X.-C.; Jin, C.-Q.; Hu, J.-P.; Ding, H.

    2015-01-01

    In conventional BCS superconductors, the quantum condensation of superconducting electron pairs is understood as a Fermi surface instability, in which the low-energy electrons are paired by attractive interactions. Whether this explanation is still valid in high-Tc superconductors such as cuprates and iron-based superconductors remains an open question. In particular, a fundamentally different picture of the electron pairs, which are believed to be formed locally by repulsive interactions, may prevail. Here we report a high-resolution angle-resolved photoemission spectroscopy study on LiFe1-xCoxAs. We reveal a large and robust superconducting gap on a band sinking below the Fermi level on Co substitution. The observed Fermi-surface-free superconducting order is also the largest over the momentum space, which rules out a proximity effect origin and indicates that the order parameter is not tied to the Fermi surface as a result of a surface instability.

  12. Enlarged band gap and electron switch in graphene-based step-barrier structure

    SciTech Connect

    Lu, Wei-Tao Ye, Cheng-Zhi; Li, Wen

    2013-11-04

    We study the transmission through a step-barrier in gapped graphene and propose a method to enlarge the band gap. The step-barrier structure consists of two or more barriers with different strengths. It is found that the band gap could be effectively enlarged and controlled by adjusting the barrier strengths in the light of the mass term. Klein tunneling at oblique incidence is suppressed due to the asymmetry of step-barrier, contrary to the cases in single-barrier and superlattices. Furthermore, a tunable conductance channel could be opened up in the conductance gap, suggesting an application of the structure as an electron switch.

  13. Analysis of the electronic structure of crystals through band structure unfolding

    NASA Astrophysics Data System (ADS)

    Gordienko, A. B.; Kosobutsky, A. V.

    2016-03-01

    In this work, we consider an alternative implementation of the band structure unfolding method within the framework of the density functional theory, which combines the advantages of the basis of localized functions and plane waves. This approach has been used to analyze the electronic structure of the ordered CuCl x Br1- x copper halide alloys and F 0 center in MgO that enables us to reveal qualitatively the features remaining hidden when using the standard supercell method, because of the complex band structure of systems with defects.

  14. Phase analysis on dual-phase steel using band slope of electron backscatter diffraction pattern.

    PubMed

    Kang, Jun-Yun; Park, Seong-Jun; Moon, Man-Been

    2013-08-01

    A quantitative and automated phase analysis of dual-phase (DP) steel using electron backscatter diffraction (EBSD) was attempted. A ferrite-martensite DP microstructure was produced by intercritical annealing and quenching. An EBSD map of the microstructure was obtained and post-processed for phase discrimination. Band slope (BS), which was a measure of pattern quality, exhibited much stronger phase contrast than another conventional one, band contrast. Owing to high sensitivity to lattice defect and little orientation dependence, BS provided handiness in finding a threshold for phase discrimination. Its grain average gave a superior result on the discrimination and volume fraction measurement of the constituent phases in the DP steel. PMID:23920165

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

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

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

  16. The effect of ligand dynamics on heme electronic transition band III in myoglobin.

    PubMed

    Nienhaus, Karin; Lamb, Don C; Deng, Pengchi; Nienhaus, G Ulrich

    2002-02-01

    Band III is a near-infrared electronic transition at ~13,000 cm(-1) in heme proteins that has been studied extensively as a marker of protein conformational relaxation after photodissociation of the heme-bound ligand. To examine the influence of the heme pocket structure and ligand dynamics on band III, we have studied carbon monoxide recombination in a variety of myoglobin mutants after photolysis at 3 K using Fourier transform infrared temperature-derivative spectroscopy with monitoring in three spectral ranges, (1) band III, the mid-infrared region of (2) the heme-bound CO, and (3) the photodissociated CO. Here we present data on mutant myoglobins V68F and L29W, which both exhibit pronounced ligand movements at low temperature. From spectral and kinetic analyses in the mid-infrared, a small number of photoproduct populations can be distinguished, differing in their distal heme pocket conformations and/or CO locations. We have decomposed band III into its individual photoproduct contributions. Each photoproduct state exhibits a different "kinetic hole-burning" (KHB) effect, a coupling of the activation enthalpy for rebinding to the position of band III. The analysis reveals that the heme pocket structure and the photodissociated CO markedly affect the band III transition. A strong kinetic hole-burning effect results only when the CO ligand resides in the docking site on top of the heme group. Migration of CO away from the heme group leads to an overall blue shift of band III. Consequently, band III can be used as a sensitive tool to study ligand dynamics after photodissociation in heme proteins. PMID:11806945

  17. Importance of the tuning of band position in optimizing the electronic coupling and photocatalytic activity of nanocomposite

    SciTech Connect

    Jin, Xiaoyan; Mok, Eun Kyung; Baek, Ji-Won; Park, Sang-Hyun; Hwang, Seong-Ju

    2015-10-15

    The electronic coupling and photocatalytic activity of Ag{sub 2}CO{sub 3}–TiO{sub 2} nanocomposite can be optimized by the fine-tuning of the band position of titanium oxide with nitrogen doping. The increase of the valence band energy of TiO{sub 2} by N-doping leads not only to the enhanced absorption of visible light but also to the promoted hole transfer from Ag{sub 2}CO{sub 3} to TiO{sub 2}, resulting in the efficient spatial separation of photogenerated electrons and holes. While the undoped Ag{sub 2}CO{sub 3}–TiO{sub 2} nanocomposite shows an inferior photocatalytic activity to the pure Ag{sub 2}CO{sub 3}, the photocatalyst performance of N-doped nanocomposite is better than those of Ag{sub 2}CO{sub 3} and undoped Ag{sub 2}CO{sub 3}–TiO{sub 2} nanocomposite. This observation underscores a significant enhancement of the photocatalytic activity of nanocomposite upon N-doping, a result of enhanced electronic coupling between the hybridized species. The present results clearly demonstrate the importance of the fine-tuning of band position in optimizing the photocatalytic activity of hybrid-type photocatalysts. - Highlights: • The band position of Ag{sub 2}CO{sub 3}–TiO{sub 2} can be effectively tailored by nitrogen doping. • The N-doping leads to the improvement of charge separation. • The N-doped Ag{sub 2}CO{sub 3}–TiO{sub 2} shows high photocatalytic activity.

  18. Control of valence and conduction band energies in layered transition metal phosphates via surface functionalization.

    PubMed

    Lentz, Levi C; Kolb, Brian; Kolpak, Alexie M

    2016-05-18

    Layered transition metal phosphates and phosphites (TMPs) are a class of materials composed of layers of 2D sheets bound together via van der Waals interactions and/or hydrogen bonds. Explored primarily for use in proton transfer, their unique chemical tunability also makes TMPs of interest for forming large-scale hybrid materials. Further, unlike many layered materials, TMPs can readily be solution exfoliated to form single 2D sheets or bilayers, making them exciting candidates for a variety of applications. However, the electronic properties of TMPs have largely been unstudied to date. In this work, we use first-principles computations to investigate the atomic and electronic structure of TMPs with a variety of stoichiometries. We demonstrate that there exists a strong linear relationship between the band gap and the ionic radius of the transition metal cation in these materials, and show that this relationship, which opens opportunities for engineering new compositions with a wide range of band gaps, arises from constraints imposed by the phosphorus-oxygen bond geometry. In addition, we find that the energies of the valence and conduction band edges can be systematically tuned over a range of ∼3 eV via modification of the functional group extending from the phosphorus. Based on the Hammett constant of this functional group, we identify a simple, predictive relationship for the ionization potential and electron affinity of layered TMPs. Our results thus provide guidelines for systematic design of TMP-derived functional materials, which may enable new approaches for optimizing charge transfer in electronics, photovoltaics, electrocatalysts, and other applications. PMID:27157509

  19. Experimental Work With Photonic Band Gap Fiber: Building A Laser Electron Accelerator

    SciTech Connect

    Lincoln, Melissa; Ischebeck, Rasmus; Nobel, Robert; Siemann, Robert; /SLAC

    2006-09-29

    In the laser acceleration project E-163 at the Stanford Linear Accelerator Center, work is being done toward building a traveling wave accelerator that uses as its accelerating structure a length of photonic band gap fiber. The small scale of the optical fiber allows radiation at optical wavelengths to be used to provide the necessary accelerating energy. Optical wavelength driving energy in a small structure yields higher accelerating fields. The existence of a speed-of-light accelerating mode in a photonic band gap fiber has been calculated previously [1]. This paper presents an overview of several of the experimental challenges posed in the development of the proposed photonic band gap fiber accelerator system.

  20. Mass, energy, and the electron

    SciTech Connect

    Mulligan, Bernard . E-mail: mulligan.3@osu.edu

    2006-08-15

    The two-component solutions of the Dirac equation currently in use are not separately a particle equation or an antiparticle equation. We present a unitary transformation that uncouples the four-component, force-free Dirac equation to yield a two-component spinor equation for the force-free motion of a relativistic particle and a corresponding two-component, time-reversed equation for an antiparticle. The particle-antiparticle nature of the two equations is established by applying to the solutions of these two-component equations criteria analogous to those applied for establishing the four-component particle and antiparticle solutions of the four-component Dirac equation. Wave function solutions of our two-component particle equation describe both a right and a left circularly polarized particle. Interesting characteristics of our solutions include spatial distributions that are confined in extent along directions perpendicular to the motion, without the artifice of wave packets, and an intrinsic chirality (handedness) that replaces the usual definition of chirality for particles without mass. Our solutions demonstrate that both the rest mass and the relativistic increase in mass with velocity of the force-free electron are due to an increase in the rate of Zitterbewegung with velocity. We extend this result to a bound electron, in which case the loss of energy due to binding is shown to decrease the rate of Zitterbewegung.

  1. Esaki Diodes in van der Waals Heterojunctions with Broken-Gap Energy Band Alignment.

    PubMed

    Yan, Rusen; Fathipour, Sara; Han, Yimo; Song, Bo; Xiao, Shudong; Li, Mingda; Ma, Nan; Protasenko, Vladimir; Muller, David A; Jena, Debdeep; Xing, Huili Grace

    2015-09-01

    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. PMID:26226296

  2. Structural characteristic correlated to the electronic band gap in Mo S2

    NASA Astrophysics Data System (ADS)

    Chu, Shengqi; Park, Changyong; Shen, Guoyin

    2016-07-01

    The structural evolution with pressure in bulk Mo S2 has been investigated by high-pressure x-ray diffraction using synchrotron radiation. We found that the out-of-plane S-Mo-S bond angle θ increases and that in in-plane angle ϕ decreases linearly with increasing pressure across the known semiconducting-to-metal phase transition, whereas the Mo-S bond length and the S-Mo-S trilayer thickness display only little change. Extrapolating the experimental result along the in-plane lattice parameter with pressure, both S-Mo-S bond angles trend to those found in monolayer Mo S2 , which manifests as a structural characteristic closely correlating the electronic band gap of Mo S2 to its physical forms and phases, e.g., monolayer as direct band gap semiconductor, multilayer or bulk as indirect band gap semiconductor, and high-pressure (>19 GPa ) bulk form as metal. Combined with the effects of bond strength and van der Waals interlayer interactions, the structural correlations between the characteristic bond angle and electronic band gaps are readily extendible to other transition metal dichalcogenide systems (M X2 , where M =Mo , W and X =S , Se, Te).

  3. Topologically nontrivial electronic bands and tunable Dirac cones in graphynes with spin-orbit coupling

    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).

  4. Room-Temperature Electron Spin Relaxation of Triarylmethyl Radicals at the X- and Q-Bands.

    PubMed

    Kuzhelev, Andrey A; Trukhin, Dmitry V; Krumkacheva, Olesya A; Strizhakov, Rodion K; Rogozhnikova, Olga Yu; Troitskaya, Tatiana I; Fedin, Matvey V; Tormyshev, Victor M; Bagryanskaya, Elena G

    2015-10-29

    Triarylmethyl radicals (trityls, TAMs) represent a relatively new class of spin labels. The long relaxation of trityls at room temperature in liquid solutions makes them a promising alternative for traditional nitroxides. In this work we have synthesized a series of TAMs including perdeuterated Finland trityl (D36 form), mono-, di-, and triester derivatives of Finland-D36 trityl, the deuterated form of OX63, the dodeca-n-butyl homologue of Finland trityl, and triamide derivatives of Finland trityl with primary and secondary amines attached. We have studied room-temperature relaxation properties of these TAMs in liquids using pulsed electron paramagnetic resonance (EPR) at two microwave frequency bands. We have found the clear dependence of phase memory time (Tm ∼ T2) on the magnetic field: room-temperature Tm values are ∼1.5-2.5 times smaller at the Q-band (34 GHz, 1.2 T) than at the X-band (9 GHz, 0.3 T). This trend is ascribed to the contribution from g-anisotropy that is negligible at lower magnetic fields but comes into play at the Q-band. In agreement with this, the difference between T1 and Tm becomes more pronounced at the Q-band than at the X-band due to increased contributions from incomplete motional averaging of g-anisotropy. Linear dependence of (1/Tm - 1/T1) on viscosity implies that g-anisotropy is modulated by rotational motion of the trityl radical. On the basis of the analysis of previous data and results of the present work, we conclude that, in the general situation where the spin label is at least partly mobile, the X-band is most suitable for application of trityls for room-temperature pulsed EPR distance measurements. PMID:26001103

  5. Electronic band structures and photovoltaic properties of MWO{sub 4} (M=Zn, Mg, Ca, Sr) compounds

    SciTech Connect

    Kim, Dong Wook; Cho, In-Sun; Shin, Seong Sik; Lee, Sangwook; Noh, Tae Hoon; Kim, Dong Hoe; Jung, Hyun Suk; Hong, Kug Sun

    2011-08-15

    Divalent metal tungstates, MWO{sub 4}, with wolframite (M=Zn and Mg) and scheelite (M=Ca and Sr) structures were prepared using a conventional solid state reaction method. Their electronic band structures were investigated by a combination of electronic band structure calculations and electrochemical measurements. From these investigations, it was found that the band structures (i.e. band positions and band gaps) of the divalent metal tungstates were significantly influenced by their crystal structural environments, such as the W-O bond length. Their photovoltaic properties were evaluated by applying to the working electrodes for dye-sensitized solar cells. The dye-sensitized solar cells employing the wolframite-structured metal tungstates (ZnWO{sub 4} and MgWO{sub 4}) exhibited better performance than those using the scheelite-structured metal tungstates (CaWO{sub 4} and SrWO{sub 4}), which was attributed to their enhanced electron transfer resulting from their appropriate band positions. - Graphical abstract: The electronic band structures of divalent metal tungstates are described from the combination of experimental results and theoretical calculations, and their electronic structure-dependent photovoltaic performances are also studied. Highlights: > MWO{sub 4} compounds with wolframite (M=Zn and Mg) and scheelite structure (M=Ca and Sr) were prepared. > Their electronic band structures were investigated by the calculations and the measurements. > Their photovoltaic properties were determined by the crystal and electronic structures.

  6. Statistical analysis of the electronic crosstalk correction in Terra MODIS Band 27

    NASA Astrophysics Data System (ADS)

    Madhavan, Sriharsha; Sun, Junqiang; Xiong, Xiaoxiong; Wenny, Brian N.; Wu, Aisheng

    2014-10-01

    The first MODerate-resolution Imaging Spectroradiometer (MODIS), also known as the Proto-Flight model (PFM), is on-board the Terra spacecraft and has completed 14 years of on orbit flight as of December 18, 2013. MODIS remotely senses the Earth in 36 spectral bands, with a wavelength range from 0.4 μm to 14.4 μm. The 36 bands can be subdivided into two groups based on their spectral responsivity as Reflective Solar Bands (RSBs) and Thermal Emissive Bands (TEBs). Band 27 centered at 6.77 μm is a TEB used to study the global water vapor distribution. It was found recently that this band has been severely affected by electronic crosstalk. The electronic crosstalk magnitude, its on-orbit change and calibration impact have been well characterized in our previous studies through the use of regularly scheduled lunar observations. Further, the crosstalk correction was implemented in Earth view (EV) images and quantified the improvements of the same. However, improvements remained desirable on several fronts. Firstly, the effectiveness of the correction needed to be analyzed spatially and radiometrically over a number of scenes. Also, the temporal aspect of the correction had to be investigated in a rigorous manner. In order to address these issues, a one-orbit analysis was performed on the Level 1A (L1A) scene granules over a ten year period from 2003 through 2012. Results have been quantified statistically and show a significant reduction of image striping, as well as removal of leaked signal features from the neighboring bands. Statistical analysis was performed by analyzing histograms of the one-orbit granules at a scene and detector level before and after correction. The comprehensive analysis and results reported in this paper will be very helpful to the scientific community in understanding the impacts of crosstalk correction on various scenes and could potentially be applied for future improvements of band 27 calibration and, therefore, its retrieval for the

  7. Readout electronics for the Dark Energy Camera

    NASA Astrophysics Data System (ADS)

    Castilla, Javier; Ballester, Otger; Cardiel, Laia; Chappa, Steve; de Vicente, Juan; Holm, Scott; Huffman, David; Kozlovsky, Mark; Martinez, Gustavo; Olsen, Jamieson; Shaw, Theresa; Stuermer, Walter

    2010-07-01

    The goal of the Dark Energy Survey (DES) is to measure the dark energy equation of state parameter with four complementary techniques: galaxy cluster counts, weak lensing, angular power spectrum and type Ia supernovae. DES will survey a 5000 sq. degrees area of the sky in five filter bands using a new 3 deg2 mosaic camera (DECam) mounted at the prime focus of the Blanco 4-meter telescope at the Cerro-Tololo International Observatory (CTIO). DECam is a ~520 megapixel optical CCD camera that consists of 62 2k x 4k science sensors plus 4 2k x 2k sensors for guiding. The CCDs, developed at the Lawrence Berkeley National Laboratory (LBNL) and packaged and tested at Fermilab, have been selected to obtain images efficiently at long wavelengths. A front-end electronics system has been developed specifically to perform the CCD readout. The system is based in Monsoon, an open source image acquisition system designed by the National Optical Astronomy Observatory (NOAO). The electronics consists mainly of three types of modules: Control, Acquisition and Clock boards. The system provides a total of 132 video channels, 396 bias levels and around 1000 clock channels in order to readout the full mosaic at 250 kpixel/s speed with 10 e- noise performance. System configuration and data acquisition is done by means of six 0.8 Gbps optical links. The production of the whole system is currently underway. The contribution will focus on the testing, calibration and general performance of the full system in a realistic environment.

  8. Effect of Electronic Acceptor Segments on Photophysical Properties of Low-Band-Gap Ambipolar Polymers

    PubMed Central

    Li, Yuanzuo; Cui, Jingang; Zhao, Jianing; Liu, Jinglin; Song, Peng; Ma, Fengcai

    2013-01-01

    Stimulated by a recent experimental report, charge transfer and photophysical properties of donor-acceptor ambipolar polymer were studied with the quantum chemistry calculation and the developed 3D charge difference density method. The effects of electronic acceptor strength on the structure, energy levels, electron density distribution, ionization potentials, and electron affinities were also obtained to estimate the transporting ability of hole and electron. With the developed 3D charge difference density, one visualizes the charge transfer process, distinguishes the role of molecular units, and finds the relationship between the role of DPP and excitation energy for the three polymers during photo-excitation. PMID:23365549

  9. Measurement of the low energy spectral contribution in coincidence with valence band (VB) energy levels of Ag(100) using VB-VB coincidence spectroscopy

    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.

  10. Band Gap Engineering in a 2D Material for Solar-to-Chemical Energy Conversion.

    PubMed

    Hu, Jun; Guo, Zhenkun; Mcwilliams, Peter E; Darges, John E; Druffel, Daniel L; Moran, Andrew M; Warren, Scott C

    2016-01-13

    The electronic structure of 2D semiconductors depends on their thickness, providing new opportunities to engineer semiconductors for energy conversion, electronics, and catalysis. Here we show how a 3D semiconductor, black phosphorus, becomes active for solar-to-chemical energy conversion when it is thinned to a 2D material. The increase in its band gap, from 0.3 eV (3D) to 2.1 eV (2D monolayer), is accompanied by a 40-fold enhancement in the formation of chemical products. Despite this enhancement, smaller flakes also have shorter excited state lifetimes. We deduce a mechanism in which recombination occurs at flake edges, while the "van der Waals" surface of black phosphorus bonds to chemical intermediates and facilitates electron transfer. The unique properties of black phosphorus highlight its potential as a customizable material for solar energy conversion and catalysis, while also allowing us to identify design rules for 2D photocatalysts that will enable further improvements in these materials. PMID:26651872

  11. Micro-metric electronic patterning of a topological band structure using a photon beam

    NASA Astrophysics Data System (ADS)

    Golden, Mark; Frantzeskakis, Emmanouil; de Jong, Nick; Huang, Yingkai; Wu, Dong; Pan, Yu; de Visser, Anne; van Heumen, Erik; van Bay, Tran; Zwartsenberg, Berend; Pronk, Pieter; Varier Ramankutty, Shyama; Tytarenko, Alona; Xu, Nan; Plumb, Nick; Shi, Ming; Radovic, Milan; Varkhalov, Andrei

    2015-03-01

    The only states crossing EF in ideal, 3D TIs are topological surface states. Single crystals of Bi2Se3andBi2Te3 are too defective to exhibit bulk-insulating behaviour, and ARPES shows topologically trivial 2DEGs at EF in the surface region due to downward band bending. Ternary & quaternary alloys of Bi /Te /Se /Sb hold promise for obtaining bulk-insulating crystals. Here we report ARPES data from quaternary, bulk-insulating, Bi-based TIs. Shortly after cleavage in UHV, downward band bending pulls the bulk conduction band below EF, once again frustrating the ``topological only'' ambition for the Fermi surface. However, there is light at the end of the tunnel: we show that a super-band-gap photon beam generates a surface photovoltage sufficient to flatten the bands, thereby recovering the ideal, ``topological only'' situation. In our bulk-insulating quaternary TIs, this effect is local in nature, and permits the writing of arbitrary, micron-sized patterns in the topological energy landscape at the surface. Support from FOM, NWO and the EU is gratefully acknowledged.

  12. The mapping of electronic energy distributions using experimental electron density.

    PubMed

    Tsirelson, Vladimir G

    2002-08-01

    It is demonstrated that the approximate kinetic energy density calculated using the second-order gradient expansion with parameters of the multipole model fitted to experimental structure factors reproduces the main features of this quantity in a molecular or crystal position space. The use of the local virial theorem provides an appropriate derivation of approximate potential energy density and electronic energy density from the experimental (model) electron density and its derivatives. Consideration of these functions is not restricted by the critical points in the electron density and provides a comprehensive characterization of bonding in molecules and crystals. PMID:12149553

  13. Simple Experimental Verification of the Relation between the Band-Gap Energy and the Energy of Photons Emitted by LEDs

    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…

  14. Electronic band structure and optical gain of GaNxBiyAs1-x-y/GaAs pyramidal quantum dots

    NASA Astrophysics Data System (ADS)

    Song, Zhi-Gang; Bose, Sumanta; Fan, Wei-Jun; Li, Shu-Shen

    2016-04-01

    The electronic band structure and optical gain of GaNxBiyAs1-x-y/GaAs pyramidal quantum dots (QDs) are investigated using the 16-band k ṡ 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. Other 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.

  15. Time-resolved observation of band-gap shrinking and electron-lattice thermalization within X-ray excited gallium arsenide

    PubMed Central

    Ziaja, Beata; Medvedev, Nikita; Tkachenko, Victor; Maltezopoulos, Theophilos; Wurth, Wilfried

    2015-01-01

    Femtosecond X-ray irradiation of solids excites energetic photoelectrons that thermalize on a timescale of a few hundred femtoseconds. The thermalized electrons exchange energy with the lattice and heat it up. Experiments with X-ray free-electron lasers have unveiled so far the details of the electronic thermalization. In this work we show that the data on transient optical reflectivity measured in GaAs irradiated with femtosecond X-ray pulses can be used to follow electron-lattice relaxation up to a few tens of picoseconds. With a dedicated theoretical framework, we explain the so far unexplained reflectivity overshooting as a result of band-gap shrinking. We also obtain predictions for a timescale of electron-lattice thermalization, initiated by conduction band electrons in the temperature regime of a few eVs. The conduction and valence band carriers were then strongly non-isothermal. The presented scheme is of general applicability and can stimulate further studies of relaxation within X-ray excited narrow band-gap semiconductors. PMID:26655671

  16. Time-resolved observation of band-gap shrinking and electron-lattice thermalization within X-ray excited gallium arsenide

    NASA Astrophysics Data System (ADS)

    Ziaja, Beata; Medvedev, Nikita; Tkachenko, Victor; Maltezopoulos, Theophilos; Wurth, Wilfried

    2015-12-01

    Femtosecond X-ray irradiation of solids excites energetic photoelectrons that thermalize on a timescale of a few hundred femtoseconds. The thermalized electrons exchange energy with the lattice and heat it up. Experiments with X-ray free-electron lasers have unveiled so far the details of the electronic thermalization. In this work we show that the data on transient optical reflectivity measured in GaAs irradiated with femtosecond X-ray pulses can be used to follow electron-lattice relaxation up to a few tens of picoseconds. With a dedicated theoretical framework, we explain the so far unexplained reflectivity overshooting as a result of band-gap shrinking. We also obtain predictions for a timescale of electron-lattice thermalization, initiated by conduction band electrons in the temperature regime of a few eVs. The conduction and valence band carriers were then strongly non-isothermal. The presented scheme is of general applicability and can stimulate further studies of relaxation within X-ray excited narrow band-gap semiconductors.

  17. Time-resolved observation of band-gap shrinking and electron-lattice thermalization within X-ray excited gallium arsenide.

    PubMed

    Ziaja, Beata; Medvedev, Nikita; Tkachenko, Victor; Maltezopoulos, Theophilos; Wurth, Wilfried

    2015-01-01

    Femtosecond X-ray irradiation of solids excites energetic photoelectrons that thermalize on a timescale of a few hundred femtoseconds. The thermalized electrons exchange energy with the lattice and heat it up. Experiments with X-ray free-electron lasers have unveiled so far the details of the electronic thermalization. In this work we show that the data on transient optical reflectivity measured in GaAs irradiated with femtosecond X-ray pulses can be used to follow electron-lattice relaxation up to a few tens of picoseconds. With a dedicated theoretical framework, we explain the so far unexplained reflectivity overshooting as a result of band-gap shrinking. We also obtain predictions for a timescale of electron-lattice thermalization, initiated by conduction band electrons in the temperature regime of a few eVs. The conduction and valence band carriers were then strongly non-isothermal. The presented scheme is of general applicability and can stimulate further studies of relaxation within X-ray excited narrow band-gap semiconductors. PMID:26655671

  18. Single track nanodosimetry of low energy electrons

    NASA Astrophysics Data System (ADS)

    Bantsar, A.; Grosswendt, B.; Pszona, S.; Kula, J.

    2009-02-01

    Auger-electron-emitting radionuclides (for instance, 125I) with a predominant energy spectrum below 3 keV are an active area of research towards the clinical application of radiopharmaceuticals. Hence, the necessity for an adequate description of the effects of radiation by low-energy electrons on nanometric biological targets seems to be unquestionable. Experimental nanodosimetry for low-energy electrons has been accomplished with a device named JET COUNTER. The present paper describes, for the first time, nanodosimetric experiments in nanometer-sized cavities of nitrogen using low energy electrons ranging from 100 eV to 2 keV.

  19. Energy band engineering using polarization induced interface charges in MOCVD grown III-nitride heterojunction devices

    NASA Astrophysics Data System (ADS)

    Tripathi, Neeraj

    2011-12-01

    Characteristics of III-nitride based heterojunction devices are greatly influenced by the presence of high density of polarization induced interface charges. Research undertaken in the current doctoral thesis demonstrates the effect of presence of one, three and six sheets of polarization induced charges in three different III-nitride based devices, namely in a photocathode, a high electron mobility transistor (HEMT) and a hyperspectral detector structure. Through a systematic set of experiments and theoretical modeling an in-depth study of the interaction between multiple sheets of polarization induced charges and their impact on energy band profile was undertaken. Various device designs were studied and optimized using device simulations. Subsequently device structures were grown using metallorganic chemical vapor deposition (MOCVD). Growth conditions for III-nitride epilayers were optimized for pressure, temperature and V/III ratio. Devices were fabricated using photolithography and e-beam evaporation. Novel GaN and GaN/AlGaN photocathode structures were developed. First demonstration of effective negative electron affinity (ENEA) in a GaN photocathode without the use of Cs was made. Effect of polarization induced surface charges on photoemission characteristics was successfully explained using simulated energy band diagrams. AlGaN/GaN/AlGaN/SiO2 based back barrier HEMT structures were developed in which bandgap, thin film thicknesses and polarization induced charge density were engineered to demonstrate Normally OFF operation along with the ability to engineer turn ON voltage of the device. Further, AlGaN based tunable hyperspectral detector pixel with 6-heterojunctions, for application in wavelength spectrometry from UV to IR part of the spectrum, was developed. The novel device design used in the hyperspectral detector utilized voltage tunable internal photoemission (IPE) barriers to measure the energy of the incident photon. Detailed IPE measurements were

  20. 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.

  1. Feeding of superdeformed bands: The mechanism and constraints on band energies and the well depth

    SciTech Connect

    Lauritsen, T.; Benet, P.; Khoo, T.L.; Beard, K.B.; Ahmad, I.; Carpenter, M.P.; Daly, P.J.; Drigert, M.W.; Garg, U.; Fernandez, P.B.; Janssens, R.V.F.; Moore, E.F.; Wolfs, F.L.H.; Ye, D. Purdue University, West Lafayette, Indiana 47907 University of Notre Dame, Notre Dame, Indiana 46556 Idaho National Engineering Laboratory, EG and G Idaho, Idaho Falls, Idaho 83415 )

    1992-10-26

    Entry distributions leading to normal and superdeformed (SD) states in {sup 192}Hg have been measured. A model, based on Monte Carlo simulations of {gamma} cascades, successfully reproduces the entry distribution for SD states, as well as all other known observables connected with the population of SD states. Comparison of experimental and model results, together with the measured SD entry distribution, suggest that the SD band lies 3.3--4.3 MeV above the normal yrast line when it decays around spin 10 and that the SD well depth is 3.5--4.5 MeV at spin 40.

  2. 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.

  3. Conduction band structure and electron mobility in uniaxially strained Si via externally applied strain in nanomembranes

    NASA Astrophysics Data System (ADS)

    Chen, Feng; Euaruksakul, Chanan; Liu, Zheng; Himpsel, F. J.; Liu, Feng; Lagally, Max G.

    2011-08-01

    Strain changes the band structure of semiconductors. We use x-ray absorption spectroscopy to study the change in the density of conduction band (CB) states when silicon is uniaxially strained along the [1 0 0] and [1 1 0] directions. High stress can be applied to silicon nanomembranes, because their thinness allows high levels of strain without fracture. Strain-induced changes in both the sixfold degenerate Δ valleys and the eightfold degenerate L valleys are determined quantitatively. The uniaxial deformation potentials of both Δ and L valleys are directly extracted using a strain tensor appropriate to the boundary conditions, i.e., confinement in the plane in the direction orthogonal to the straining direction, which correspond to those of strained CMOS in commercial applications. The experimentally determined deformation potentials match the theoretical predictions well. We predict electron mobility enhancement created by strain-induced CB modifications.

  4. Ferromagnetism and the electronic band structure in (Ga,Mn)(Bi,As) epitaxial layers

    SciTech Connect

    Yastrubchak, O.; Sadowski, J.; Domagala, J. Z.; Andrearczyk, T.; Wosinski, T.

    2014-08-18

    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.

  5. Near valence-band electronic properties of semiconducting β -Ga2O3 (100) single crystals

    NASA Astrophysics Data System (ADS)

    Navarro-Quezada, A.; Alamé, S.; Esser, N.; Furthmüller, J.; Bechstedt, F.; Galazka, Z.; Skuridina, D.; Vogt, P.

    2015-11-01

    β -Ga2O3 is a transparent wide-band-gap semiconductor that has attracted considerable interest in recent years due to its suitable electrical conductivity and transparency in the ultraviolet spectral region. In this work we investigate the electronic properties of the near valence-band-edge region for semiconducting β -Ga2O3 (100) bulk single crystals using core-level photoelectron spectroscopy and ab initio theory within the framework of density functional theory and the GW approach. We find good agreement between the experimental results and the theoretical calculations. This is explained by the hybridization of the Ga 3 d and O 2 s states, similar as for In2O3 .

  6. Electronic band structure of the layered compound Td-WTe2

    NASA Astrophysics Data System (ADS)

    Augustin, J.; Eyert, V.; Böker, Th.; Frentrup, W.; Dwelk, H.; Janowitz, C.; Manzke, R.

    2000-10-01

    We have studied the electronic structure of the layered compound Td-WTe2 experimentally using high-resolution angle-resolved photoelectron spectroscopy, and theoretically using density-functional based augmented spherical wave calculations. Comparison of the measured and calculated data shows in general good agreement. The theoretical results reveal the semimetallic as well as metallic character of Td-WTe2; the semimetallic character is due to a 0.5 eV overlap of Te 5p- and W 5d-like bands along Γ-Y, while the metallic character is due to two classical metallic bands. The rather low conductivity of Td-WTe2 is interpreted as resulting from a low density of states at the Fermi level.

  7. Probing the Electronic Structure and Band Gap Evolution of Titanium Oxide Clusters (TiO2)n- (n=1-10) Using Photoelectron Spectroscopy

    SciTech Connect

    Zhai, Hua-jin; Wang, Lai S.

    2007-03-14

    TiO2 is a wide-band gap semiconductor and it is an important material for photocatalysis. Here we report an experimental investigation of the electronic structure of (TiO2)n clusters and how their band gap evolves as a function of size using anion photoelectron spectroscopy (PES). PES spectra of (TiO2)n– clusters for n = 1–10 have been obtained at 193 (6.424 eV) and 157 nm (7.866 eV). The high photon energy at 157 nm allows the band gap of the TiO2 clusters to be clearly revealed up to n = 10. The band gap is observed to be strongly size-dependent for n < 7, but it rapidly approaches the bulk limit at n = 7 and remains constant up to n = 10. All PES features are observed to be very broad, suggesting large geometry changes between the anions and the neutral clusters due to the localized nature of the extra electron in the anions. The measured electron affinities and the energy gaps are compared with available theoretical calculations. The extra electron in the (TiO2)n– clusters for n > 1 appears to be localized in a tricoodinated Ti atom, creating a single Ti3+ site and making these clusters ideal molecular models for mechanistic understanding of TiO2 surface defects and photocatalytic properties.

  8. Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites

    NASA Astrophysics Data System (ADS)

    Tang, Yinglu; Gibbs, Zachary M.; Agapito, Luis A.; Li, Guodong; Kim, Hyun-Sik; Nardelli, Marco Buongiorno; Curtarolo, Stefano; Snyder, G. Jeffrey

    2015-12-01

    Filled skutterudites RxCo4Sb12 are excellent n-type thermoelectric materials owing to their high electronic mobility and high effective mass, combined with low thermal conductivity associated with the addition of filler atoms into the void site. The favourable electronic band structure in n-type CoSb3 is typically attributed to threefold degeneracy at the conduction band minimum accompanied by linear band behaviour at higher carrier concentrations, which is thought to be related to the increase in effective mass as the doping level increases. Using combined experimental and computational studies, we show instead that a secondary conduction band with 12 conducting carrier pockets (which converges with the primary band at high temperatures) is responsible for the extraordinary thermoelectric performance of n-type CoSb3 skutterudites. A theoretical explanation is also provided as to why the linear (or Kane-type) band feature is not beneficial for thermoelectrics.

  9. Energy level control: toward an efficient hot electron transport

    PubMed Central

    Jin, Xiao; Li, Qinghua; Li, Yue; Chen, Zihan; Wei, Tai-Huei; He, Xingdao; Sun, Weifu

    2014-01-01

    Highly efficient hot electron transport represents one of the most important properties required for applications in photovoltaic devices. Whereas the fabrication of efficient hot electron capture and lost-cost devices remains a technological challenge, regulating the energy level of acceptor-donor system through the incorporation of foreign ions using the solution-processed technique is one of the most promising strategies to overcome this obstacle. Here we present a versatile acceptor-donor system by incorporating MoO3:Eu nanophosphors, which reduces both the ‘excess' energy offset between the conduction band of acceptor and the lowest unoccupied molecular orbital of donor, and that between the valence band and highest occupied molecular orbital. Strikingly, the hot electron transfer time has been shortened. This work demonstrates that suitable energy level alignment can be tuned to gain the higher hot electron/hole transport efficiency in a simple approach without the need for complicated architectures. This work builds up the foundation of engineering building blocks for third-generation solar cells. PMID:25099864

  10. Assignment of the 290-nm electronic band system of indazole [1,2-benzodiazole] as π ∗ - π by rotational band contour analysis

    NASA Astrophysics Data System (ADS)

    Cané, E.; Trombetti, A.; Velino, B.; Caminati, W.

    1992-10-01

    The 0 00 band of the S1- S0 electronic absorption system of indazole at 290 nm has been analyzed, and the results of the computer simulation of its rotational contour have shown that this band is and {A}/{B} hybrid with an intensity ratio {A}/{B} = 1.22 . The S1- S0 electronic system is assigned as Ã1A'(ππ ∗)- X˜1A' . The same result has already been reached for benzimidazole (E. Cané et al., J. Mol. Spectrosc.150, 222-228 (1991)), and other ring-condensed aza-aromatic compounds although the relative amount of the type B and A components is different in each band. The transition moment is in the molecular plane nearly equidistant from the a- and b-inertial axes ( θ = ±42°).

  11. Implementation of electronic crosstalk correction for terra MODIS PV LWIR bands

    NASA Astrophysics Data System (ADS)

    Geng, Xu; Madhavan, Sriharsha; Chen, Na; Xiong, Xiaoxiong

    2015-09-01

    The MODerate-resolution Imaging Spectroradiometer (MODIS) is one of the primary instruments in the fleet of NASA's Earth Observing Systems (EOS) in space. Terra MODIS has completed 15 years of operation far exceeding its design lifetime of 6 years. The MODIS Level 1B (L1B) processing is the first in the process chain for deriving various higher level science products. These products are used mainly in understanding the geophysical changes occurring in the Earth's land, ocean, and atmosphere. The L1B code is designed to carefully calibrate the responses of all the detectors of the 36 spectral bands of MODIS and provide accurate L1B radiances (also reflectances in the case of Reflective Solar Bands). To fulfill this purpose, Look Up Tables (LUTs), that contain calibration coefficients derived from both on-board calibrators and Earth-view characterized responses, are used in the L1B processing. In this paper, we present the implementation mechanism of the electronic crosstalk correction in the Photo Voltaic (PV) Long Wave InfraRed (LWIR) bands (Bands 27-30). The crosstalk correction involves two vital components. First, a crosstalk correction modular is implemented in the L1B code to correct the on-board Blackbody and Earth-View (EV) digital number (dn) responses using a linear correction model. Second, the correction coefficients, derived from the EV observations, are supplied in the form of LUTs. Further, the LUTs contain time stamps reflecting to the change in the coefficients assessed using the Noise Equivalent difference Temperature (NEdT) trending. With the algorithms applied in the MODIS L1B processing it is demonstrated that these corrections indeed restore the radiometric balance for each of the affected bands and substantially reduce the striping noise in the processed images.

  12. Electronic correlation contributions to structural energies

    NASA Astrophysics Data System (ADS)

    Haydock, Roger

    2015-03-01

    The recursion method is used to calculate electronic excitation spectra including electron-electron interactions within the Hubbard model. The effects of correlation on structural energies are then obtained from these spectra and applied to stacking faults. http://arxiv.org/abs/1405.2288 Supported by the Richmond F. Snyder Fund and Gifts.

  13. Electron momentum density, band structure, and structural properties of SrS

    SciTech Connect

    Sharma, G.; Munjal, N.; Vyas, V.; Kumar, R.; Sharma, B. K.; Joshi, K. B.

    2013-10-15

    The electron momentum density, the electronic band structure, and the structural properties of SrS are presented in this paper. The isotropic Compton profile, anisotropies in the directional Compton profiles, the electronic band structure and density of states are calculated using the ab initio periodic linear combination of atomic orbitals method with the CRYSTAL06 code. Structural parameters of SrS-lattice constants and bulk moduli in the B1 and B2 phases-are computed together with the transition pressure. The computed parameters are well in agreement with earlier investigations. To compare the calculated isotropic Compton profile, measurement on polycrystalline SrS is performed using 5Ci-{sup 241}Am Compton spectrometer. Additionally, charge transfer is studied by means of the Compton profiles computed from the ionic model. The nature of bonding in the isovalent SrS and SrO compounds is compared on the basis of equal-valenceelectron-density profiles and the bonding in SrS is found to be more covalent than in SrO.

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

    SciTech Connect

    Dong, Liang; Wang, Jin; Dongare, Avinash M.; Namburu, Raju; O'Regan, Terrance P.; Dubey, Madan

    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 and 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.

  15. Edge effects on band gap energy in bilayer 2H-MoS2 under uniaxial strain

    NASA Astrophysics Data System (ADS)

    Dong, Liang; Wang, Jin; Namburu, Raju; O'Regan, Terrance P.; Dubey, Madan; Dongare, Avinash M.

    2015-06-01

    The potential of ultrathin MoS2 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 MoS2 film. In this study, a bilayer MoS2 supercell is constructed differently from the prototypical unit cell in order to investigate the layer-dependent electronic band gap energy in a bilayer MoS2 film under uniaxial mechanical deformations. The supercell contains an MoS2 bottom layer and a relatively narrower top layer (nanoribbon with free edges) as a simplified model to simulate the as-grown bilayer MoS2 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 MoS2 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.

  16. Effect of electron correlations on the Fe3Si and α -FeSi2 band structure and optical properties

    NASA Astrophysics Data System (ADS)

    Sandalov, Igor; Zamkova, Natalia; Zhandun, Vyacheslav; Tarasov, Ivan; Varnakov, Sergey; Yakovlev, Ivan; Solovyov, Leonid; Ovchinnikov, Sergey

    2015-11-01

    We use the Vienna ab initio simulation package (vasp) for evaluation of the quasiparticle spectra and their spectral weights within Hedin's GW approximation (GWA) for Fe3Si and α -FeSi2 within the non-self-consistent one-shot approximation G0W0 and self-consistent scGWA with the vertex corrections in the particle-hole channel, taken in the form of two-point kernel. As input for G0W0 , the band structure and wave functions evaluated within the generalized gradient corrected local-density approximation to density functional theory (GGA) have been used. The spectral weights of quasiparticles in these compounds deviate from unity everywhere and show nonmonotonic behavior in those parts of bands where the delocalized states contribute to their formation. The G0W0 and scGWA spectral weights are the same within 2%-5%. The scGWA shows a general tendency to return G0W0 bands to their GGA positions for the delocalized states, while in the flat bands it flattens even more. Variable angle spectroscopic ellipsometry measurements at T =296 K on grown single-crystalline ˜50 -nm-thick films of Fe3Si on n -Si(111) wafer have been performed in the interval of energies ω ˜(1.3 -5 ) eV. The comparison of G0W0 and scGW theory with experimental real and imaginary parts of permittivity, refractive index, extinction and absorption coefficients, reflectivity, and electron energy loss function shows that both G0W0 and scGW qualitatively describe experiment correctly, the position of the low-energy peaks is described better by the scGW theory, however, its detailed structure is not observed in the experimental curves. We suggest that the angle-resolved photoemission spectroscopy experiments, which can reveal the fine details of the quasiparticle band structure and spectral weights, could help to understand (i) if the scGWA with this type of vertex correction is sufficiently good for description of these iron silicides and, possibly, (ii) why some features of calculated permittivity are

  17. Electronic structure of the conduction band upon the formation of ultrathin fullerene films on the germanium oxide surface

    NASA Astrophysics Data System (ADS)

    Komolov, A. S.; Lazneva, E. F.; Gerasimova, N. B.; Panina, Yu. A.; Baramygin, A. V.; Zashikhin, G. D.

    2016-06-01

    The results of the investigation of the electronic structure of the conduction band in the energy range 5-25 eV above the Fermi level E F and the interfacial potential barrier upon deposition of aziridinylphenylpyrrolofullerene (APP-C60) and fullerene (C60) films on the surface of the real germanium oxide ((GeO2)Ge) have been presented. The content of the oxide on the (GeO2)Ge surface has been determined using X-ray photoelectron spectroscopy. The electronic properties have been measured using the very low energy electron diffraction (VLEED) technique in the total current spectroscopy (TCS) mode. The regularities of the change in the fine structure of total current spectra (FSTCS) with an increase in the thickness of the APP-C60 and C60 coatings to 7 nm have been investigated. A comparison of the structures of the FSTCS maxima for the C60 and APP-C60 films has made it possible to reveal the energy range (6-10 eV above the Fermi level E F) in which the energy states are determined by both the π* and σ* states and the FSTCS spectra have different structures of the maxima for the APP-C60 and unsubstituted C60 films. The formation of the interfacial potential barrier upon deposition of APP-C60 and C60 on the (GeO2)Ge surface is accompanied by an increase in the work function of the surface E vac- E F by the value of 0.2-0.3 eV, which corresponds to the transfer of the electron density from the substrate to the organic films under investigation. The largest changes occur with an increase in the coating thickness to 3 nm, and with further deposition of APP-C60 and C60, the work function of the surface changes only slightly.

  18. 41 CFR 101-26.508 - Electronic data processing (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...

  19. Electronic band structure imaging of three layer twisted graphene on single crystal Cu(111)

    SciTech Connect

    Marquez Velasco, J.; Kelaidis, N.; Xenogiannopoulou, E.; Tsoutsou, D.; Tsipas, P.; Speliotis, Th.; Pilatos, G.; Likodimos, V.; Falaras, P.; Dimoulas, A.; Raptis, Y. S.

    2013-11-18

    Few layer graphene (FLG) is grown on single crystal Cu(111) by Chemical Vapor Deposition, and the electronic valence band structure is imaged by Angle-Resolved Photo-Emission Spectroscopy. It is found that graphene essentially grows polycrystalline. Three nearly ideal Dirac cones are observed along the Cu Γ{sup ¯}K{sup ¯} direction in k-space, attributed to the presence of ∼4° twisted three layer graphene with negligible interlayer coupling. The number of layers and the stacking order are compatible with Raman data analysis demonstrating the complementarity of the two techniques for a more accurate characterization of FLG.

  20. First principles electronic band structure and phonon dispersion curves for zinc blend beryllium chalcogenide

    SciTech Connect

    Dabhi, Shweta Mankad, Venu Jha, Prafulla K.

    2014-04-24

    A detailed theoretical study of structural, electronic and Vibrational properties of BeX compound is presented by performing ab-initio calculations based on density-functional theory using the Espresso package. The calculated value of lattice constant and bulk modulus are compared with the available experimental and other theoretical data and agree reasonably well. BeX (X = S,Se,Te) compounds in the ZB phase are indirect wide band gap semiconductors with an ionic contribution. The phonon dispersion curves are represented which shows that these compounds are dynamically stable in ZB phase.

  1. Atomic and electronic structures evolution of the narrow band gap semiconductor Ag2Se under high pressure.

    PubMed

    Naumov, P; Barkalov, O; Mirhosseini, H; Felser, C; Medvedev, S A

    2016-09-28

    Non-trivial electronic properties of silver telluride and other chalcogenides, such as the presence of a topological insulator state, electronic topological transitions, metallization, and the possible emergence of superconductivity under pressure have attracted attention in recent years. In this work, we studied the electronic properties of silver selenide (Ag2Se). We performed direct current electrical resistivity measurements, in situ Raman spectroscopy, and synchrotron x-ray diffraction accompanied by ab initio calculations to explore pressure-induced changes to the atomic and electronic structure of Ag2Se. The temperature dependence of the electrical resistivity was measured up to 30 GPa in the 4-300 K temperature interval. Resistivity data showed an unusual increase in the thermal energy gap of phase I, which is a semiconductor under ambient conditions. Recently, a similar effect was reported for the 3D topological insulator Bi2Se3. Raman spectroscopy studies revealed lattice instability in phase I indicated by the softening of observed vibrational modes with pressure. Our hybrid functional band structure calculations predicted that phase I of Ag2Se would be a narrow band gap semiconductor, in accordance with experimental results. At a pressure of ~7.5 GPa, Ag2Se underwent a structural transition to phase II with an orthorhombic Pnma structure. The temperature dependence of the resistivity of Ag2Se phase II demonstrated its metallic character. Ag2Se phase III, which is stable above 16.5 GPa, is also metallic according to the resistivity data. No indication of the superconducting transition is found above 4 K in the studied pressure range. PMID:27439023

  2. Atomic and electronic structures evolution of the narrow band gap semiconductor Ag2Se under high pressure

    NASA Astrophysics Data System (ADS)

    Naumov, P.; Barkalov, O.; Mirhosseini, H.; Felser, C.; Medvedev, S. A.

    2016-09-01

    Non-trivial electronic properties of silver telluride and other chalcogenides, such as the presence of a topological insulator state, electronic topological transitions, metallization, and the possible emergence of superconductivity under pressure have attracted attention in recent years. In this work, we studied the electronic properties of silver selenide (Ag2Se). We performed direct current electrical resistivity measurements, in situ Raman spectroscopy, and synchrotron x-ray diffraction accompanied by ab initio calculations to explore pressure-induced changes to the atomic and electronic structure of Ag2Se. The temperature dependence of the electrical resistivity was measured up to 30 GPa in the 4–300 K temperature interval. Resistivity data showed an unusual increase in the thermal energy gap of phase I, which is a semiconductor under ambient conditions. Recently, a similar effect was reported for the 3D topological insulator Bi2Se3. Raman spectroscopy studies revealed lattice instability in phase I indicated by the softening of observed vibrational modes with pressure. Our hybrid functional band structure calculations predicted that phase I of Ag2Se would be a narrow band gap semiconductor, in accordance with experimental results. At a pressure of ~7.5 GPa, Ag2Se underwent a structural transition to phase II with an orthorhombic Pnma structure. The temperature dependence of the resistivity of Ag2Se phase II demonstrated its metallic character. Ag2Se phase III, which is stable above 16.5 GPa, is also metallic according to the resistivity data. No indication of the superconducting transition is found above 4 K in the studied pressure range.

  3. Valence Band Dependent Charge Transport in Bulk Molecular Electronic Devices Incorporating Highly Conjugated Multi-[(Porphinato)Metal] Oligomers.

    PubMed

    Bruce, Robert C; Wang, Ruobing; Rawson, Jeff; Therien, Michael J; You, Wei

    2016-02-24

    Molecular electronics offers the potential to control device functions through the fundamental electronic properties of individual molecules, but realization of such possibilities is typically frustrated when such specialized molecules are integrated into a larger area device. Here we utilize highly conjugated (porphinato)metal-based oligomers (PM(n) structures) as molecular wire components of nanotransfer printed (nTP) molecular junctions; electrical characterization of these "bulk" nTP devices highlights device resistances that depend on PM(n) wire length. Device resistance measurements, determined as a function of PM(n) molecular length, were utilized to evaluate the magnitude of a phenomenological β corresponding to the resistance decay parameter across the barrier; these data show that the magnitude of this β value is modulated via porphyrin macrocycle central metal atom substitution [β(PZn(n); 0.065 Å(-1)) < β(PCu(n); 0.132 Å(-1)) < β(PNi(n); 0.176 Å(-1))]. Cyclic voltammetric data, and ultraviolet photoelectron spectroscopic studies carried out at gold surfaces, demonstrate that these nTP device resistances track with the valence band energy levels of the PM(n) wire, which were modulated via porphyrin macrocycle central metal atom substitution. This study demonstrates the ability to fabricate "bulk" and scalable electronic devices in which function derives from the electronic properties of discrete single molecules, and underscores how a critical device function--wire resistance--may be straightforwardly engineered by PM(n) molecular composition. PMID:26829704

  4. Low-dimensional transport and large thermoelectric power factors in bulk semiconductors by band engineering of highly directional electronic states.

    PubMed

    Bilc, Daniel I; Hautier, Geoffroy; Waroquiers, David; Rignanese, Gian-Marco; Ghosez, Philippe

    2015-04-01

    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. PMID:25884131

  5. Electronic band-gap modified passive silicon optical modulator at telecommunications wavelengths

    PubMed Central

    Zhang, Rui; Yu, Haohai; Zhang, Huaijin; Liu, Xiangdong; Lu, Qingming; Wang, Jiyang

    2015-01-01

    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. PMID:26563679

  6. Electronic band-gap modified passive silicon optical modulator at telecommunications wavelengths.

    PubMed

    Zhang, Rui; Yu, Haohai; Zhang, Huaijin; Liu, Xiangdong; Lu, Qingming; Wang, Jiyang

    2015-01-01

    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. PMID:26563679

  7. Electronic band-gap modified passive silicon optical modulator at telecommunications wavelengths

    NASA Astrophysics Data System (ADS)

    Zhang, Rui; Yu, Haohai; Zhang, Huaijin; Liu, Xiangdong; Lu, Qingming; Wang, Jiyang

    2015-11-01

    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.

  8. A research of W-band folded waveguide traveling wave tube with elliptical sheet electron beam

    SciTech Connect

    Guo Guo; Wei Yanyu; Yue Lingna; Gong Yubin; Zhao Guoqing; Huang Minzhi; Tang Tao; Wang Wenxiang

    2012-09-15

    Folded waveguide (FWG) traveling wave tube (TWT), which shows advantages in high power capacity, moderate bandwidth, and low-cost fabrication, has become the focus of vacuum electronics recently. Sheet electron beam devices are better suited for producing radiation sources with large power in millimeter wave spectrum due to their characteristics of relatively low space charge fields and large transport current. A FWG TWT with elliptical sheet beam working in W-band is presented in this paper, with the analysis of its dispersion characteristics, coupling impedance, transmission properties, and interaction characteristics. A comparison is also made with the traditional FWG TWT. Simulation results lead to the conclusion that the FWG TWT with elliptical sheet beam investigated in this paper can make full use of relatively large electric fields and thus generate large output power with the same electric current density.

  9. Giant amplification in degenerate band edge slow-wave structures interacting with an electron beam

    NASA Astrophysics Data System (ADS)

    Othman, Mohamed A. K.; Veysi, Mehdi; Figotin, Alexander; Capolino, Filippo

    2016-03-01

    We propose a new amplification regime based on a synchronous operation of four degenerate electromagnetic (EM) modes in a slow-wave structure and the electron beam, referred to as super synchronization. These four EM modes arise in a Fabry-Pérot cavity when degenerate band edge (DBE) condition is satisfied. The modes interact constructively with the electron beam resulting in superior amplification. In particular, much larger gains are achieved for smaller beam currents compared to conventional structures based on synchronization with only a single EM mode. We demonstrate giant gain scaling with respect to the length of the slow-wave structure compared to conventional Pierce type single mode traveling wave tube amplifiers. We construct a coupled transmission line model for a loaded waveguide slow-wave structure exhibiting a DBE, and investigate the phenomenon of giant gain via super synchronization using the Pierce model generalized to multimode interaction.

  10. High-Pressure and Electronic Band Structure Studies on MoBC

    NASA Astrophysics Data System (ADS)

    Falconi, R.; de la Mora, P.; Morales, F.; Escamilla, R.; Camacho, C. O.; Acosta, M.; Escudero, R.

    2015-05-01

    In this work, high-pressure electrical resistivity measurements and electronic structure analysis on the intermetallic MoBC system are presented. Electrical resistivity measurements up to about 5 GPa using a diamond anvil cell on MoBC revealed that decreases in a non-monotonic way. Using Linearized Augmented Plane Wave method based on Density Functional Theory, we investigate the changes in the electronic structure of this compound as a function of pressure. The states at the Fermi level mainly come from the d orbitals of molybdenum atoms. As the pressure increases, the band width is enhanced and the total density of states at the Fermi level decreases. The Fermi surface for this compound possesses a two-dimensional character which prevails under an applied pressure of about 10 GPa. The results are compared with the chemical pressure effects on induced by the gradual and non-simultaneous elimination of B and C in the compound.

  11. Microwave band on-chip coil technique for single electron spin resonance in a quantum dot.

    PubMed

    Obata, Toshiaki; Pioro-Ladrière, Michel; Kubo, Toshihiro; Yoshida, Katsuharu; Tokura, Yasuhiro; Tarucha, Seigo

    2007-10-01

    Microwave band on-chip microcoils are developed for the application to single electron spin resonance measurement with a single quantum dot. Basic properties such as characteristic impedance and electromagnetic field distribution are examined for various coil designs by means of experiment and simulation. The combined setup operates relevantly in the experiment at dilution temperature. The frequency responses of the return loss and Coulomb blockade current are examined. Capacitive coupling between a coil and a quantum dot causes photon assisted tunneling, whose signal can greatly overlap the electron spin resonance signal. To suppress the photon assisted tunneling effect, a technique for compensating for the microwave electric field is developed. Good performance of this technique is confirmed from measurement of Coulomb blockade oscillations. PMID:17979446

  12. Electronic band gaps and transport in aperiodic graphene-based superlattices of Thue-Morse sequence

    NASA Astrophysics Data System (ADS)

    Wang, Ligang; Ma, Tianxing

    2014-03-01

    We investigate electronic band structure and transport properties in aperiodic graphene-based superlattices of Thue-Morse (TM) sequence. The robust properties of zero- k gap are demonstrated in both mono-layer and bi-layer graphene TM sequence. The Extra Dirac points may emerge at ky ≠ 0, and the electronic transport behaviors such as the conductance and the Fano factor are discussed in detail. Our results provide a flexible and effective way to control the transport properties in graphene-based superlattices. This work is supported by NSFCs (Nos. 11274275, 11104014 and 61078021), Research Fund for the Doctoral Program of Higher Education 20110003120007, SRF for ROCS (SEM), and the National Basic Research Program of China (No. 2011CBA00108, and 2012CB921602).

  13. Mechanical stress altered electron gate tunneling current and extraction of conduction band deformation potentials for germanium

    NASA Astrophysics Data System (ADS)

    Choi, Youn Sung; Lim, Ji-Song; Numata, Toshinori; Nishida, Toshikazu; Thompson, Scott E.

    2007-11-01

    Strain altered electron gate tunneling current is measured for germanium (Ge) metal-oxide-semiconductor devices with HfO2 gate dielectric. Uniaxial mechanical stress is applied using four-point wafer bending along [100] and [110] directions to extract both dilation and shear deformation potential constants of Ge. Least-squares fit to the experimental data results in Ξd and Ξu of -4.3±0.3 and 16.5±0.5 eV, respectively, which agree with theoretical calculations. The dominant mechanism for the strain altered electron gate tunneling current is a strain-induced change in the conduction band offset between Ge and HfO2. Tensile stress reduces the offset and increases the gate tunneling current for Ge while the opposite occurs for Si.

  14. Threshold conditions, energy spectrum and bands generated by locally periodic Dirac comb potentials

    NASA Astrophysics Data System (ADS)

    Dharani, M.; Shastry, C. S.

    2016-01-01

    We derive expressions for polynomials governing the threshold conditions for different types of locally periodic Dirac comb potentials comprising of attractive and combination of attractive and repulsive delta potential terms confined symmetrically inside a one dimensional box of fixed length. The roots of these polynomials specify the conditions on the potential parameters in order to generate threshold energy bound states. The mathematical and numerical methods used by us were first formulated in our earlier works and it is also very briefly summarized in this paper. We report a number of mathematical results pertaining to the threshold conditions and these are useful in controlling the number of negative energy states as desired. We further demonstrate the correlation between the distribution of roots of these polynomials and negative energy eigenvalues. Using these results as basis, we investigate the energy bands in the positive energy spectrum for the above specified Dirac comb potentials and also for the corresponding repulsive case. In the case of attractive Dirac comb the base energy of the each band excluding the first band coincides with specific eigenvalue of the confining box whereas in the repulsive case it coincides with the band top. We deduce systematic correlation between band gaps, band spreads and box eigenvalues and explain the physical reason for the vanishing of band pattern at higher energies. In the case of Dirac comb comprising of orderly arranged attractive and repulsive delta potentials, specific box eigenvalues occur in the middle of each band excluding the first band. From our study we find that by controlling the number and strength parameters of delta terms in the Dirac comb and the size of confining box it is possible to generate desired types of band formations. We believe the results from our systematic analysis are useful and relevant in the study of various one dimensional systems of physical interest in areas like nanoscience.

  15. Multi-band Eilenberger Theory of Superconductivity: Systematic Low-Energy Projection

    NASA Astrophysics Data System (ADS)

    Nagai, Yuki; Nakamura, Hiroki

    2016-07-01

    We propose the general multi-band quasiclassical Eilenberger theory of superconductivity to describe quasiparticle excitations in inhomogeneous systems. With the use of low-energy projection matrix, the M-band quasiclassical Eilenberger equations are systematically obtained from N-band Gor'kov equations. Here M is the internal degrees of freedom in the bands crossing the Fermi energy and N is the degree of freedom in a model. Our framework naturally includes inter-band off-diagonal elements of Green's functions, which have usually been neglected in previous multi-band quasiclassical frameworks. The resultant multi-band Eilenberger and Andreev equations are similar to the single-band ones, except for multi-band effects. The multi-band effects can exhibit the non-locality and the anisotropy in the mapped systems. Our framework can be applied to an arbitrary Hamiltonian (e.g., a tight-binding Hamiltonian derived by the first-principle calculation). As examples, we use our framework in various kinds of systems, such as noncentrosymmetric superconductor CePt3Si, three-orbital model for Sr2RuO4, heavy fermion CeCoIn5/YbCoIn5 superlattice, a topological superconductor with the strong spin-orbit coupling CuxBi2Se3, and a surface system on a topological insulator.

  16. Electronic and thermoelectric properties of Mexican hat bands in van-der-Waals materials

    NASA Astrophysics Data System (ADS)

    Wickramaratne, Darshana; Zahid, Ferdows; Lake, Roger

    2015-03-01

    Mexican hat dispersions are relatively common in few-layer two-dimensional materials. In one to four monolayers of the group-III chalcogenides (GaS, GaSe, InS, InSe) and Bi2Se3 the valence band undergoes a band inversion from a parabolic to an inverted Mexican hat dispersion as the film thickness is reduced from bulk to a single monolayer. The band inversion is robust against changes in stacking order, omission or inclusion of spin-orbit coupling and the choice of functional. The Mexican hat dispersion results in a 1/√{ E} singularity in the two-dimensional density of states and a step-function turn on in the density of modes. The largest radius of the ring of states occurs for a single monolayer of each material. The dispersion with the largest radius coincides with the maximum power factor and ZT for a material at room temperature. Ab-initio electronic structure calculations are used with a Landauer approach to calculate the thermoelectric transport coefficients. Analytical models of the Mexican hat and the parabolic dispersions are used for comparison and analysis. Vertically biased bilayer graphene could serve as an experimental test-bed for measuring this effect since the radius of the Mexican hat band edge increases linearly with vertical electric field. Support by the NSF and SRC-NRI Project 2204.001 (NSF-ECCS-1124733), FAME, one of six centers of STARnet, a SRC program sponsored by MARCO and DARPA and the use of XSEDE NSF Grant # OCI-1053575.

  17. Variable Energy 2-MeV S-Band Linac for X-ray and Other Applications

    SciTech Connect

    H. Bender; D. Schwellenbach; R. Sturges; R. Trainham

    2008-07-01

    This paper describes the design and operation of a compact, 2-MeV, S-band linear accelerator (linac) with variable energy tuning and short-pulse operation down to 15 ps with 100-A peak current. The design consists of a buncher cavity for short-pulse operation and two coupled resonator sections for acceleration. Single-pulse operation is accomplished through a fast injector system with a 219-MHz subharmonic buncher. The machine is intended to support a variety of applications, such as x-ray and electron beam diagnostic development, and recently, electron diffraction studies of phase transitions in shocked materials.

  18. Variable Energy 2-MeV S-Band Linac for X-ray and Other Applications

    SciTech Connect

    Howard Bender, Dave Schwellenbach, Ron Sturges, Rusty Trainham

    2008-03-01

    We will describe the design and operation of a compact, 2-MeV, S-band linear accelerator (linac) with variable energy tuning and short-pulse operation down to 15 ps with 100-A peak current. The design consists of a buncher cavity for short-pulse operation and two coupled resonator sections for acceleration. Single-pulse operation is accomplished through a fast injector system with a 219-MHz subharmonic buncher. The machine is intended to support a variety of applications, such as X-ray and electron beam diagnostic development and, recently, electron diffraction studies of phase transitions in shocked materials.

  19. Near-infrared-induced electron transfer of an uranyl macrocyclic complex without energy transfer to dioxygen.

    PubMed

    Davis, Christina M; Ohkubo, Kei; Ho, I-Ting; Zhang, Zhan; Ishida, Masatoshi; Fang, Yuanyuan; Lynch, Vincent M; Kadish, Karl M; Sessler, Jonathan L; Fukuzumi, Shunichi

    2015-04-21

    Photoexcitation of dichloromethane solutions of an uranyl macrocyclic complex with cyclo[1]furan[1]pyridine[4]-pyrrole () at the near-infrared (NIR) band (1177 nm) in the presence of electron donors and acceptors resulted in NIR-induced electron transfer without producing singlet oxygen via energy transfer. PMID:25791126

  20. Quasiparticle self-consistent GW study of cuprates: electronic structure, model parameters, and the two-band theory for Tc

    PubMed Central

    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

  1. Energy Impacts of Wide Band Gap Semiconductors in U.S. Light-Duty Electric Vehicle Fleet.

    PubMed

    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. PMID:26247853

  2. Electrostatic ion cyclotron waves in a plasma with an ion beam and counterstreaming bulk electrons - Waves in the zero-frequency band

    NASA Astrophysics Data System (ADS)

    Singh, N.; Conrad, J. R.; Schunk, R. W.

    1985-12-01

    A common feature of the auroral plasma in the region above field-aligned (parallel) potential drops are electrostatic hydrogen cyclotron (EHC) waves. The present paper has the objective to show that wave excitation in the zero-frequency band can occur when the ion beams and the current-carrying bulk electrons counterstream. The instability mechanism involves the Landau interaction of the slow (negative energy) ion-beam-cyclotron waves with the drifting electrons and also with the target (background) ions. Only the latter resonant interaction between the beam and the target ions was considered by Okuda and Nishikawa (1984). In this study, it is shown that an electron drift makes an additional unstable contribution to the waves in the zero-frequency band, including those discussed by Okuda and Nishikawa.

  3. Band-like transport, high electron mobility and high photoconductivity in all-inorganic nanocrystal arrays.

    PubMed

    Lee, Jong-Soo; Kovalenko, Maksym V; Huang, Jing; Chung, Dae Sung; Talapin, Dmitri V

    2011-06-01

    Flexible, thin-film electronic and optoelectronic devices typically involve a trade-off between performance and fabrication cost. For example, solution-based deposition allows semiconductors to be patterned onto large-area substrates to make solar cells and displays, but the electron mobility in solution-deposited semiconductor layers is much lower than in semiconductors grown at high temperatures from the gas phase. Here, we report band-like electron transport in arrays of colloidal cadmium selenide nanocrystals capped with the molecular metal chalcogenide complex In(2)Se(4)(2-), and measure electron mobilities as high as 16 cm(2) V(-1) s(-1), which is about an order of magnitude higher than in the best solution-processed organic and nanocrystal devices so far. We also use CdSe/CdS core-shell nanoparticles with In(2)Se(4)(2-) ligands to build photodetectors with normalized detectivity D* > 1 × 10(13) Jones (I Jones = 1 cm Hz(1/2) W(-1)), which is a record for II-VI nanocrystals. Our approach does not require high processing temperatures, and can be extended to different nanocrystals and inorganic surface ligands. PMID:21516091

  4. 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.

  5. Solar energy conversion via internal photoemission in aluminum, copper, and silver: Band structure effects and theoretical efficiency estimates

    NASA Astrophysics Data System (ADS)

    Chang, Yin-Jung; Shih, Ko-Han

    2016-05-01

    Internal photoemission (IPE) across an n-type Schottky junction due to standard AM1.5G solar illumination is quantified with practical considerations for Cu, Ag, and Al under direct and fully nondirect transitions, all in the context of the constant matrix element approximation. Under direct transitions, photoemitted electrons from d bands dominate the photocurrent and exhibit a strong dependence on the barrier energy ΦB but are less sensitive to the change in the metal thickness. Photocurrent is shown to be nearly completely contributed by s-state electrons in the fully nondirect approximation that offers nearly identical results as in the direct transition for metals having a free-electron-like band structure. Compared with noble metals, Al-based IPE has the highest quantum yield up to about 5.4% at ΦB = 0.5 eV and a maximum power conversion efficiency of approximately 0.31% due mainly to its relatively uniform and wide Pexc energy spectral width. Metals (e.g., Ag) with a larger interband absorption edge are shown to outperform those with shallower d-bands (e.g., Cu and Au).

  6. Energy Dependence and Scaling Property of Localization Length near a Gapped Flat Band

    NASA Astrophysics Data System (ADS)

    Ge, Li; Tureci, Hakan

    Using a tight-binding model for a one-dimensional Lieb lattice, we show that the localization length near a gapped flat band behaves differently from the typical Urbach tail in a band gap: instead of reducing monotonically as the energy E moves away from the flat band energy Ef, the presence of the flat band causes a nonmonotonic energy dependence of the localization length. This energy dependence follows a scaling property when the energy is within the spread (W) of uniformly distributed diagonal disorder, i.e. the localization length is only a function of (E-Ef)/W. Several other lattices are compared to distinguish the effect of the flat band on the localization length, where we eliminate, shift, or duplicate the flat band, without changing the dispersion relations of other bands. Using the top right element of the Green's matrix, we derive an analytical relation between the density of states and the localization length, which shines light on these properties of the latter, including a summation rule for its inverse. This work is partially supported by NSF under Grant No. DMR-1506987.

  7. Ultra-Short Electron Bunch and X-Ray Temporal Diagnostics with an X-Band Transverse Deflector

    SciTech Connect

    Ding, Y.; Emma, P.; Frisch, J.; Huang, Z.; Loos, H.; Krejcik, P.; Wang, M-H.; Behrens, C.; /DESY

    2011-12-13

    The measurement of ultra-short electron bunches on the femtosecond time scale constitutes a very challenging problem. In X-ray free-electron laser facilities such as the Linac Coherent Light Source (LCLS), generation of sub-ten femtosecond X-ray pulses is possible, and some efforts have been put into both ultra-short electron and X-ray beam diagnostics. Here we propose a single-shot method using a transverse rf deflector (X-band) after the undulator to reconstruct both the electron bunch and X-ray temporal profiles. Simulation studies show that about 1 fs (rms) time resolution may be achievable in the LCLS and is applicable to a wide range of FEL wavelengths and pulse lengths. The jitter, resolution and other related issues will be discussed. The successful operation of the Linac Coherent Light Source (LCLS), with its capability of generating free-electron laser (FEL) X-ray pulses from a few femtoseconds (fs) up to a few hundred fs, opens up vast opportunities for studying atoms and molecules on this unprecedented ultrashort time scale. However, tremendous challenges remain in the measurement and control of these ultrashort pulses with femtosecond precision, for both the electron beam (e-beam) and the X-ray pulses. For ultrashort e-beam bunch length measurements, a standard method has been established at LCLS using an S-band radio-frequency (rf) deflector, which works like a streak camera for electrons and is capable of resolving bunch lengths as short as {approx} 10 fs rms. However, the e-beam with low charges of 20 pC at LCLS, which is expected to be less than 10 fs in duration, is too short to be measured using this transverse deflector. The measurement of the electron bunch length is helpful in estimating the FEL X-ray pulse duration. However, for a realistic beam, such as that with a Gaussian shape or even a spiky profile, the FEL amplification varies along the bunch due to peak current or emittance variation. This will cause differences between the temporal

  8. Applications in Energy, Optics and Electronics.

    ERIC Educational Resources Information Center

    Rosenberg, Robert; And Others

    1980-01-01

    Discusses the applications of thin films in energy, optics and electronics. The use of thin-film technologies for heat mirrors, anti-reflection coatings, interference filters, solar cells, and metal contacts is included. (HM)

  9. The electronic couplings in electron transfer and excitation energy transfer.

    PubMed

    Hsu, Chao-Ping

    2009-04-21

    The transport of charge via electrons and the transport of excitation energy via excitons are two processes of fundamental importance in diverse areas of research. Characterization of electron transfer (ET) and excitation energy transfer (EET) rates are essential for a full understanding of, for instance, biological systems (such as respiration and photosynthesis) and opto-electronic devices (which interconvert electric and light energy). In this Account, we examine one of the parameters, the electronic coupling factor, for which reliable values are critical in determining transfer rates. Although ET and EET are different processes, many strategies for calculating the couplings share common themes. We emphasize the similarities in basic assumptions between the computational methods for the ET and EET couplings, examine the differences, and summarize the properties, advantages, and limits of the different computational methods. The electronic coupling factor is an off-diagonal Hamiltonian matrix element between the initial and final diabatic states in the transport processes. ET coupling is essentially the interaction of the two molecular orbitals (MOs) where the electron occupancy is changed. Singlet excitation energy transfer (SEET), however, contains a Frster dipole-dipole coupling as its most important constituent. Triplet excitation energy transfer (TEET) involves an exchange of two electrons of different spin and energy; thus, it is like an overlap interaction of two pairs of MOs. Strategies for calculating ET and EET couplings can be classified as (1) energy-gap-based approaches, (2) direct calculation of the off-diagonal matrix elements, or (3) use of an additional operator to describe the extent of charge or excitation localization and to calculate the coupling value. Some of the difficulties in calculating the couplings were recently resolved. Methods were developed to remove the nondynamical correlation problem from the highly precise coupled cluster

  10. Modeling ellipsometry and electron energy loss spectroscopy of graphene

    SciTech Connect

    Lyon, Keenan A.; Miskovic, Zoran L.; Diebold, Alain C.; Idrobo, Juan-Carlos

    2014-03-31

    Recent studies of electronic excitations in graphene by Electron Energy Loss Spectroscopy (EELS) have revealed massive high-frequency peaks assigned to the π and σ+π plasmons [1], which were semi-quantitatively modeled with a two-dimensional, two-fluid hydrodynamic (HD) model [2]. On the other hand, Spectroscopic Ellipsometry (SE) of graphene covers the region of nearly constant absorbance due to graphene’s universal optical conductivity at infrared frequencies, which is not clearly resolved by EELS, and goes up to cover the π-plasmon peak at ultraviolet frequencies [3]. To attempt to model both the SE and EELS, we amend the HD model by including a low-frequency contribution of graphene’s inter-band transitions, while monitoring the fulfillment of the f-sum rule [4] up to frequencies that cover excitations of all valence electrons.

  11. Electron energy-distribution functions in gases

    SciTech Connect

    Pitchford, L.C.

    1981-01-01

    Numerical calculation of the electron energy distribution functions in the regime of drift tube experiments is discussed. The discussion is limited to constant applied fields and values of E/N (ratio of electric field strength to neutral density) low enough that electron growth due to ionization can be neglected. (GHT)

  12. Energy-band alignments at ZrO2/Si, SiGe, and Ge interfaces

    NASA Astrophysics Data System (ADS)

    Wang, S. J.; Huan, A. C. H.; Foo, Y. L.; Chai, J. W.; Pan, J. S.; Li, Q.; Dong, Y. F.; Feng, Y. P.; Ong, C. K.

    2004-11-01

    The energy-band alignments for the ZrO2/Si, ZrO2/Si0.75Ge0.25, and ZrO2/Ge interfaces have been studied using x-ray photoemission. The valence-band offsets of ZrO2/Si, ZrO2/Si0.75Ge0.25, and ZrO2/Ge interfaces are determined to be 2.95, 3.13, and 3.36eV, respectively, while the conduction-band offsets are found to be the same value of 1.76±0.03eV for three interfaces. The upward shift of valence-band top accounts for the difference in the energy-band alignment at three interfaces.

  13. 41 CFR 101-26.508 - Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate band).

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... Programs § 101-26.508 Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate... 41 Public Contracts and Property Management 2 2012-07-01 2012-07-01 false Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate band). 101-26.508 Section...

  14. 41 CFR 101-26.508 - Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate band).

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... Programs § 101-26.508 Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate... 41 Public Contracts and Property Management 2 2014-07-01 2012-07-01 true Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate band). 101-26.508 Section...

  15. 41 CFR 101-26.508 - Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate band).

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... Programs § 101-26.508 Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate... 41 Public Contracts and Property Management 2 2013-07-01 2012-07-01 true Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate band). 101-26.508 Section...

  16. 41 CFR 101-26.508 - Electronic data processing (EDP) tape and instrumentation tape (wide and intermediate band).

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 41 Public Contracts and Property Management 2 2010-07-01 2010-07-01 true Electronic data 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...

  17. Evidence of reduced surface electron-phonon scattering in the conduction band of Bi2Se3 by nonequilibrium ARPES

    NASA Astrophysics Data System (ADS)

    Crepaldi, A.; Cilento, F.; Ressel, B.; Cacho, C.; Johannsen, J. C.; Zacchigna, M.; Berger, H.; Bugnon, Ph.; Grazioli, C.; Turcu, I. C. E.; Springate, E.; Kern, K.; Grioni, M.; Parmigiani, F.

    2013-09-01

    The nature of the Dirac quasiparticles in topological insulators calls for a direct investigation of the electron-phonon scattering at the surface. By comparing time-resolved ARPES measurements of the topological insulator Bi2Se3 with different probing depths, we show that the relaxation dynamics of the electronic temperature of the conduction band is much slower at the surface than in the bulk. This observation suggests that surface phonons are less effective in cooling the electron gas in the conduction band.

  18. Stability of electron energy in the Fermilab electron cooler

    SciTech Connect

    Shemyakin, A.; Carlson, K.; Prost, L.R.; Saewert, G.; /Fermilab

    2009-02-01

    A powerful electron beam (4.3 MeV, 0.1 A DC) generated by an electrostatic accelerator has been used at Fermilab for three years to cool antiprotons in the Recycler ring. For electron cooling to be effective, the electron energy should not deviate from its optimum value by more than 500V. The main tool for studying the energy stability is the electron beam position in a high-dispersion area. The energy ripple (frequencies above 0.2 Hz) was found to be less than 150 eV rms; the main cause of the ripple is the fluctuations of the chain current. In addition, the energy can drift to up to several keV that is traced to two main sources. One of them is a drift of the charging current, and another is a temperature dependence of generating voltmeter readings. The paper describes the efforts to reach the required level of stability as well as the setup, diagnostics, results of measurements, and operational experience.

  19. VLF-emissions from ring current electrons. An interpretation of the band of missing emissions

    NASA Technical Reports Server (NTRS)

    Maeda, K.; Smith, P. H.; Anderson, R. R.

    1976-01-01

    VLF-emissions associated with the enhancement of ring current electrons during magnetic storms and substorms which were detected by the equatorially orbiting S-A satellite (Explorer 45) are described. The emissions observed near the geomagnetic equator consist of essentially two frequency regimes, i.e., one above the electron gyrofrequency, f sub H at the equator and the other below f sub H. This is indicated as a part of the wide-band data obtained during the main phase of the December 17, 1971 magnetic storm. The upper figure is the ac-magnetic field data measured by the search-coil magnetometer with the upper cutoff of 3kHz and the lower figure is the ac-electric field data obtained by the electric field sensor with the upper cutoff of 10kHz. These figures show the time sequence of the observed emissions along the inbound orbit (No. 101) of the satellite as f sub H changes approximately from 3 kHz at 20 UT to 6 kHz at 21 UT. The emissions above f sub H are electrostatic mode, which peak near the frequencies of (n + 1/2) f sub H where n is positive integer, and sometimes emissions up to n = 10 are observed. The emissions below f sub H are whistler mode, which have a conspicuous gap along exactly half electron gyrofrequency, f sub H/2.

  20. Indium oxide—a transparent, wide-band gap semiconductor for (opto)electronic applications

    NASA Astrophysics Data System (ADS)

    Bierwagen, Oliver

    2015-02-01

    The present review takes a semiconductor physics perspective to summarize the state-of-the art of In2O3 in relation to applications. After discussing conventional and novel applications, the crystal structure, synthesis of single-crystalline material, band-structure and optical transparency are briefly introduced before focussing on the charge carrier transport properties. The issues of unintentional n-type conductivity and its likely causes, the surface electron accumulation, and the lack of p-type conductivity will be presented. Intentional doping will be demonstrated to control the electron concentration and resistivity over a wide range, but is also subject to compensation. The control of the surface accumulation in relation to Schottky and ohmic contacts will be demonstrated. In the context of scattering mechanisms, the electron mobility and its limits will be discussed. Finally, the Seebeck coefficient and its significance will be shown, and ferromagnetic doping of In2O3 will be critically discussed. With this overview most if not all ingredients for the use of In2O3 as semiconductor material in novel or improved conventional devices will be given.

  1. Towards double-functionalized small diamondoids: selective electronic band-gap tuning

    NASA Astrophysics Data System (ADS)

    Adhikari, Bibek; Fyta, Maria

    2015-01-01

    Diamondoids are nanoscale diamond-like cage structures with hydrogen terminations, which can occur in various sizes and with a diverse type of modifications. In this work, we focus on the structural alterations and the effect of doping and functionalization on the electronic properties of diamondoids, from the smallest adamantane to heptamantane. The results are based on quantum mechanical calculations. We perform a self-consistent study, starting with doping the smallest diamondoid, adamantane. Boron, nitrogen, silicon, oxygen, and phosphorus are chosen as dopants at sites which have been previously optimized and are also consistent with the literature. At a next step, an amine- and a thiol- group are separately used to functionalize the adamantane molecule. We mainly focus on a double functionalization of diamondoids up to heptamantane using both these atomic groups. The effect of isomeration in the case of tetramantane is also studied. We discuss the higher efficiency of a double-functionalization compared to doping or a single-functionalization of diamondoids in tuning the electronic properties, such as the electronic band-gap, of modified small diamondoids in view of their novel nanotechnological applications.

  2. High-gradient C-band linac for a compact x-ray free-electron laser facility

    NASA Astrophysics Data System (ADS)

    Inagaki, T.; Kondo, C.; Maesaka, H.; Ohshima, T.; Otake, Y.; Sakurai, T.; Shirasawa, K.; Shintake, T.

    2014-08-01

    An electron linac using a C-band rf frequency, 5.712 GHz, has enabled us to obtain an acceleration gradient of more than 35 MV/m reliably. A C-band accelerator system has been developed and constructed for the compact x-ray FEL facility, SACLA, in order to fit within the available site length at SPring-8, and to reduce construction costs. An accelerator unit consists of two 1.8 m-long accelerator structures, a cavity-type rf pulse compressor and a 50 MW pulsed klystron. In order to achieve a compact rf source and to obtain extremely stable rf fields in the accelerator structures, an oil-filled, high-voltage pulse modulator combined with an extremely stable, inverter-type, high voltage charger was developed. SACLA uses 64 sets of these accelerator units in order to achieve a final beam energy of 8.5 GeV. After rf conditioning for 1 700 hours, the maximum acceleration gradient achieved was 38 MV/m. The typical trip rate for each accelerator unit at 35 MV/m and 30 pps is about once per day. Dark current from the accelerator structures is less than 5 pC, which causes a negligible effect on the beam monitors. The phase and amplitude stability of the rf fields were measured to be 0.03 degree and 0.01% rms, respectively, which is sufficient for the XFEL operation of SACLA. Since the first beam commissioning in 2011, the C-band accelerator has demonstrated fairly stable performance under continuous operation for 20 000 hours.

  3. Band energy control of molybdenum oxide by surface hydration

    SciTech Connect

    Butler, Keith T. Walsh, Aron; Crespo-Otero, Rachel; Buckeridge, John; Scanlon, David O.; Bovill, Edward; Lidzey, David

    2015-12-07

    The application of oxide buffer layers for improved carrier extraction is ubiquitous in organic electronics. However, the performance is highly susceptible to processing conditions. Notably, the interface stability and electronic structure is extremely sensitive to the uptake of ambient water. In this study we use density functional theory calculations to asses the effects of adsorbed water on the electronic structure of MoO{sub x}, in the context of polymer-fullerene solar cells based on PCDTBT. We obtain excellent agreement with experimental values of the ionization potential for pristine MoO{sub 3} (010). We find that IP and EA values can vary by as much as 2.5 eV depending on the oxidation state of the surface and that adsorbed water can either increase or decrease the IP and EA depending on the concentration of surface water.

  4. Formation of the conduction band electronic structure during deposition of ultrathin dicarboximide-substituted perylene films on the oxidized silicon surface

    NASA Astrophysics Data System (ADS)

    Komolov, A. S.; Lazneva, E. F.; Gerasimova, N. B.; Panina, Yu. A.; Baramygin, A. V.; Ovsyannikov, A. D.

    2015-07-01

    The results of the investigation of the conduction band electronic structure and the interfacial potential barrier during deposition of ultrathin dicarboximide-substituted perylene films (PTCBI-C8) on the oxidized silicon surface have been presented. The measurements have been performed using the very low energy electron diffraction (VLEED) technique implemented in the total current spectroscopy (TCS) mode with a variation in the incident electron energy from 0 to 25 eV. Changes in the intensities of the maxima from the deposited PTCBI-C8 film and from the substrate with an increase in the organic coating thickness to 7 nm have been analyzed using TCS measurements. A comparison of the structure of the maxima of PTCBI-C8 and perylene-tetracarboxylic-dianhydride (PTCDA) films has made it possible to distinguish the energy range (8-13 eV above E F) in which distinct differences in the structures of maxima for PTCDA and PTCBI-C8 films are observed. This energy range corresponds to low-lying σ*-states of the conduction band of the films studied. The formation of the interfacial region of the PTCBI-C8 film and (SiO2) n-Si substrate is accompanied by an increase in the surface work function by 0.6 eV, which corresponds to the electron density charge transfer from the (SiO2) n-Si substrate to the PTCBI-C8 film.

  5. Electronic absorption band broadening and surface roughening of phthalocyanine double layers by saturated solvent vapor treatment

    SciTech Connect

    Kim, Jinhyun; Yim, Sanggyu

    2012-10-15

    Variations in the electronic absorption (EA) and surface morphology of three types of phthalocyanine (Pc) thin film systems, i.e. copper phthalocyanine (CuPc) single layer, zinc phthalocyanine (ZnPc) single layer, and ZnPc on CuPc (CuPc/ZnPc) double layer film, treated with saturated acetone vapor were investigated. For the treated CuPc single layer film, the surface roughness slightly increased and bundles of nanorods were formed, while the EA varied little. In contrast, for the ZnPc single layer film, the relatively high solubility of ZnPc led to a considerable shift in the absorption bands as well as a large increase in the surface roughness and formation of long and wide nano-beams, indicating a part of the ZnPc molecules dissolved in acetone, which altered their molecular stacking. For the CuPc/ZnPc film, the saturated acetone vapor treatment resulted in morphological changes in mainly the upper ZnPc layer due to the significantly low solubility of the underlying CuPc layer. The treatment also broadened the EA band, which involved a combination of unchanged CuPc and changed ZnPc absorption.

  6. Characterization of borate glasses by W-band pulse electron-nuclear double resonance spectroscopy

    SciTech Connect

    Kordas, George; Goldfarb, Daniella

    2008-10-21

    (100-x) mol % B{sub 2}O{sub 3} x mol %Me{sub 2}O (Me=Li,Na,K) glasses, exposed to {gamma}-{sup 60}Co irradiation to produce paramagnetic states, were characterized by W-band (95 GHz) pulse electron-nuclear double resonance (ENDOR) spectroscopy in order to characterize local structures occurring in the range of compositions between x=16 and x=25 at which the 'boron oxide' anomaly occurs. The high resolution of nuclear frequencies allowed resolving the {sup 7}Li and {sup 11}B ENDOR lines. In the samples with x=16 and x=20 glasses, {sup 11}B hyperfine couplings of 16, 24, and 36 MHz were observed and attributed to the tetraborate, triborate, and boron oxygen hole center (BOHC) structures, respectively. The x=25 samples showed hyperfine couplings of 15 MHz for the tetraborate and 36 MHz for BOHC. Density functional theory (DFT) calculations predicted for these structures negative hyperfine couplings, which were confirmed by W-band ENDOR. This suggests that a spin polarization mechanism accounts for the negative hyperfine structure splitting.

  7. Characterization of borate glasses by W-band pulse electron-nuclear double resonance spectroscopy.

    PubMed

    Kordas, George; Goldfarb, Daniella

    2008-10-21

    (100-x) mol % B(2)O(3) x mol % Me(2)O (Me = Li,Na,K) glasses, exposed to gamma-(60)Co irradiation to produce paramagnetic states, were characterized by W-band (95 GHz) pulse electron-nuclear double resonance (ENDOR) spectroscopy in order to characterize local structures occurring in the range of compositions between x=16 and x=25 at which the "boron oxide" anomaly occurs. The high resolution of nuclear frequencies allowed resolving the (7)Li and (11)B ENDOR lines. In the samples with x=16 and x=20 glasses, (11)B hyperfine couplings of 16, 24, and 36 MHz were observed and attributed to the tetraborate, triborate, and boron oxygen hole center (BOHC) structures, respectively. The x=25 samples showed hyperfine couplings of 15 MHz for the tetraborate and 36 MHz for BOHC. Density functional theory (DFT) calculations predicted for these structures negative hyperfine couplings, which were confirmed by W-band ENDOR. This suggests that a spin polarization mechanism accounts for the negative hyperfine structure splitting. PMID:19045204

  8. A Ku band 5 bit MEMS phase shifter for active electronically steerable phased array applications

    NASA Astrophysics Data System (ADS)

    Sharma, Anesh K.; Gautam, Ashu K.; Farinelli, Paola; Dutta, Asudeb; Singh, S. G.

    2015-03-01

    The design, fabrication and measurement of a 5 bit Ku band MEMS phase shifter in different configurations, i.e. a coplanar waveguide and microstrip, are presented in this work. The development architecture is based on the hybrid approach of switched and loaded line topologies. All the switches are monolithically manufactured on a 200 µm high resistivity silicon substrate using 4 inch diameter wafers. The first three bits (180°, 90° and 45°) are realized using switched microstrip lines and series ohmic MEMS switches whereas the fourth and fifth bits (22.5° and 11.25°) consist of microstrip line sections loaded by shunt ohmic MEMS devices. Individual bits are fabricated and evaluated for performance and the monolithic device is a 5 bit Ku band (16-18 GHz) phase shifter with very low average insertion loss of the order of 3.3 dB and a return loss better than 15 dB over the 32 states with a chip area of 44 mm2. A total phase shift of 348.75° with phase accuracy within 3° is achieved over all of the states. The performance of individual bits has been optimized in order to achieve an integrated performance so that they can be implemented into active electronically steerable antennas for phased array applications.

  9. Electron relaxation of DNP free radicals BDPA and DPPH at W-band

    NASA Astrophysics Data System (ADS)

    Khamoshi, Armin; Kaur, Pavanjeet; Song, Likai; Lumata, Lloyd

    2015-03-01

    The stable, spin-1/2 organic free radicals BDPA and DPPH are efficient polarizing agents for dissolution dynamic nuclear polarization (DNP). Despite the hydrophobic nature of these two free radicals, BDPA and DPPH can be dissolved in specialized solvents such as sulfolane or dimethyl sulfoxide. In this work, we have investigated the temperature dependence of the spin-lattice relaxation rate 1/T1 of these two DNP free radicals at W-band from 250 K down to 4 K. We have found that at high temperature above 40 K the relaxation rates of these free radicals (at optimum DNP concentration) behave closely according to the Raman process prediction. At lower temperature below 40 K, the relaxation rate slows down according to the direct process behavior. The results obtained here may elucidate the correlation between the relaxation of electrons and the efficiency of these free radicals in DNP.

  10. Band structure of La B6 by an algorithm for filtering reconstructed electron-positron momentum densities

    NASA Astrophysics Data System (ADS)

    Kontrym-Sznajd, G.; Samsel-Czekała, M.; Biasini, M.; Kubo, Y.

    2004-09-01

    A new method for filtering three-dimensional reconstructed densities is proposed. The algorithm is tested with simulated spectra and employed to study the electronic structure of the rare-earth compound LaB6 . For this system, momentum densities are reconstructed from theoretical and experimental two-dimensional angular correlation of electron-positron annihilation radiation (2D ACAR) spectra. The experimental results are in good agreement with the band structure calculated with the full-potential linearized augmented-plane-wave (FLAPW) method within the local-density approximation (LDA), apart from the detection of small electron pockets in the 15th band. It is also shown that, unlike the electron-positron enhancement, the electron-electron correlations affect noticeably the momentum density.

  11. Stable topological insulators achieved using high energy electron beams

    PubMed Central

    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

  12. Stable topological insulators achieved using high energy electron beams

    NASA Astrophysics Data System (ADS)

    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

    2016-03-01

    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.

  13. Stable topological insulators achieved using high energy electron beams.

    PubMed

    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

  14. Electronic Devices and Systems. Energy Technology Series.

    ERIC Educational Resources Information Center

    Technical Education Research Centre-Southwest, Waco, TX.

    This course in electronic devices and systems is one of 16 courses in the Energy Technology Series developed for an Energy Conservation-and-Use Technology curriculum. Intended for use in two-year postsecondary technical institutions to prepare technicians for employment, the courses are also useful in industry for updating employees in…

  15. High energy electron positron physics

    SciTech Connect

    Ali, A.; Soding, P.

    1987-01-01

    With the termination of the physics program at PETRA in a year from now, and with the start of TRISTAN and the SLC and later LEP, an era of e/sup +/e/sup -/ physics will come to an end and a new one begins. The field is changing from a field of a few specialists, to becoming one of the mainstream efforts of the high energy community. It seems appropriate at this moment to summarize what has been learned over the past years, in a way more useful to any high energy physicist in particular to newcomers in the e/sup +/e/sup -/ field. This is the purpose of the book. This book should be used as a reference for future workers in the field of e/sup +/e/sup -/ interactions. It includes the most relevant data, parametrizations, theoretical background, and a chapter on detectors. Contents: Foreword; Detectors for High Energy e/sup +/e/sup -/ Physics; Lepton Pair Production and Electroweak Parameters; Hadron Production, Strong and Electroweak Properties; tau Physics; Recent Results on the Charm Sector; Bottom Physics; Lifetime Measurements of tau, Charmed and Beauty Hadrons; UPSILON Spectroscopy; Hadronic Decays of the UPSILON; Quark and Gluon Fragmentation in the e/sup +/e/sup -/ Continuum; Jet Production and QCD; Two Photon Physics; Search for New Particles.

  16. Fermi level stabilization and band edge energies in Cd{sub x}Zn{sub 1−x}O alloys

    SciTech Connect

    Detert, Douglas M.; Tom, Kyle B.; Dubon, Oscar D.; Battaglia, Corsin; Javey, Ali; Denlinger, Jonathan D.; Lim, Sunnie H. N.; Anders, André; Yu, Kin M.; Walukiewicz, Wladek

    2014-06-21

    We have measured the band edge energies of Cd{sub x}Zn{sub 1−x}O thin films as a function of composition by three independent techniques: we determine the Fermi level stabilization energy by pinning the Fermi level with ion irradiation, measure the binding energy of valence band states and core levels by X-ray photoelectron spectroscopy, and probe shifts in the conduction band and valence band density of states using soft X-ray absorption and emission spectroscopy, respectively. The three techniques find consensus in explaining the origin of compositional trends in the optical-bandgap narrowing upon Cd incorporation in wurtzite ZnO and widening upon Zn incorporation in rocksalt CdO. The conduction band minimum is found to be stationary for both wurtzite and rocksalt alloys, and a significant upward rise of the valence band maximum accounts for the majority of these observed bandgap changes. Given these band alignments, alloy disorder scattering is found to play a negligible role in decreasing the electron mobility for all alloys. These band alignment details, combined with the unique optical and electrical properties of the two phase regimes, make CdZnO alloys attractive candidates for photoelectrochemical water splitting applications.

  17. 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.

  18. Energy band bowing parameter in MgZnO alloys

    SciTech Connect

    Wang, Xu; Saito, Katsuhiko; Tanaka, Tooru; Nishio, Mitsuhiro; Guo, Qixin; Nagaoka, Takashi; Arita, Makoto

    2015-07-13

    We report on bandgap bowing parameters for wurtzite and cubic MgZnO alloys from a study of high quality and single phase films in all Mg content range. The Mg contents in the MgZnO films were accurately determined using the energy dispersive spectrometer and X-ray photoelectron spectroscopy (XPS). The measurement of bandgap energies by examining the onset of inelastic energy loss in core-level atomic spectra from XPS is proved to be valid for determining the bandgap of MgZnO films. The dependence of the energy bandgap on Mg content is found to deviate downwards from linearity. Fitting of the bandgap data resulted in two bowing parameters of 2.01 ± 0.04 eV and 1.48 ± 0.11 eV corresponding to wurtzite and cubic MgZnO films, respectively.

  19. Superlattice band structure: New and simple energy quantification condition

    NASA Astrophysics Data System (ADS)

    Maiz, F.

    2014-10-01

    Assuming an approximated effective mass and using Bastard's boundary conditions, a simple method is used to calculate the subband structure for periodic semiconducting heterostructures. Our method consists to derive and solve the energy quantification condition (EQC), this is a simple real equation, composed of trigonometric and hyperbolic functions, and does not need any programming effort or sophistic machine to solve it. For less than ten wells heterostructures, we have derived and simplified the energy quantification conditions. The subband is build point by point; each point presents an energy level. Our simple energy quantification condition is used to calculate the subband structure of the GaAs/Ga0.5Al0.5As heterostructures, and build its subband point by point for 4 and 20 wells. Our finding shows a good agreement with previously published results.

  20. Electron transport and electron energy distributions within the wurtzite and zinc-blende phases of indium nitride: Response to the application of a constant and uniform electric field

    SciTech Connect

    Siddiqua, Poppy; Hadi, Walid A.; Salhotra, Amith K.; O'Leary, Stephen K.; Shur, Michael S.

    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 energies 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.

  1. Electronic coherence in electronic energy transfer despite fast dephasing

    NASA Astrophysics Data System (ADS)

    Scholes, Gregory

    2009-03-01

    F"orster resonance energy transfer (FRET) is a common and fundamental photophysical process in life and materials sciences. FRET is an interchromophore relaxation process that transmits the electronic excitation from an initially excited donor to a ground state acceptor chromophore (light-absorbing moleule). FRET is used, for example, to harvest light in photosynthesis, measure distances in proteins, and it accelerates the photodegradation of polymers. In recent years attention has turned to the study of FRET in complex assemblies of molecules. While F"orster theory has enabled the efficiency of FRET to be predicted and analyzed in numerous and diverse areas of study, recent work has aimed to discover ways beyond the F"oster mechanism by which electronic energy can be transferred. The talk will compare and contrast theoretical and experimental studies of excitation relaxation in photosynthetic antenna systems with the conjugated polymer poly[2-methoxy,5-(2'-ethyl-hexoxy)-1,4-phenylenevinylene] (MEH-PPV). I will report new work where we have used a new anisotropy experiment to examine coherent energy transfer and a complementary technique using two-dimensional electronic spectroscopy expose the role of coherence transfer in the fastest time dynamics. We find that coherent energy transfer occurs for many tens of femtoseconds, even at room temperature. That leads us to examine the nature and implications of the so-called intermediate coupling regime for EET.

  2. Electronic Band Structures of the Highly Desirable III-V Semiconductors: TB-mBJ DFT Studies

    NASA Astrophysics Data System (ADS)

    Rehman, Gul; Shafiq, M.; Saifullah; Ahmad, Rashid; Jalali-Asadabadi, S.; Maqbool, M.; Khan, Imad; Rahnamaye-Aliabad, H.; Ahmad, Iftikhar

    2016-07-01

    The correct band gaps of semiconductors are highly desirable for their effective use in optoelectronic and other photonic devices. However, the experimental and theoretical results of the exact band gaps are quite challenging and sometimes tricky. In this article, we explore the electronic band structures of the highly desirable optical materials, III-V semiconductors. The main reason of the ineffectiveness of the theoretical band gaps of these compounds is their mixed bonding character, where large proportions of electrons reside outside atomic spheres in the intestinal regions, which are challenging for proper theoretical treatment. In this article, the band gaps of the compounds are revisited and successfully reproduced by properly treating the density of electrons using the recently developed non-regular Tran and Blaha's modified Becke-Johnson (nTB-mBJ) approach. This study additionally suggests that this theoretical scheme could also be useful for the band gap engineering of the III-V semiconductors. Furthermore, the optical properties of these compounds are also calculated and compared with the experimental results.

  3. Indirect Band Gap Emission by Hot Electron Injection in Metal/MoS2 and Metal/WSe2 Heterojunctions

    NASA Astrophysics Data System (ADS)

    Li, Zhen; Ezhilarasu, Goutham; Chatzakis, Ioannis; Dhall, Rohan; Chen, Chun-Chung; Cronin, Stephen

    Transition metal dichalcogenides (TMDCs), such as MoS2 and WSe2, are free of dangling bonds, therefore make more `ideal' Schottky junctions than bulk semiconductors, which produce recombination centers at the interface with metals, inhibiting charge transfer. Here, we observe a more than 10X enhancement in the indirect band gap PL of TMDCs deposited on various metals, while the direct band gap emission remains unchanged. We believe the main mechanism of light emission arises from photoexcited hot electrons in the metal that are injected into the conduction band of MoS2 and WSe2, and subsequently recombine radiatively with minority holes. Since the conduction band at the K-point is 0.5eV higher than at the Σ-point, a lower Schottky barrier of the Σ-point band makes electron injection more favorable. Also, the Σ band consists of the sulfur pz orbital, which overlaps more significantly with the electron wavefunctions in the metal. This enhancement only occurs for thick flakes, and is absent in monolayer and few-layer flakes. Here, the flake thickness must exceed the depletion width of the Schottky junction, in order for efficient radiative recombination to occur in the TMDC. The intensity of this indirect peak decreases at low temperatures. Reference: DOI: 10.1021/acs.nanolett.5b00885

  4. Electronic Band Structures of the Highly Desirable III-V Semiconductors: TB-mBJ DFT Studies

    NASA Astrophysics Data System (ADS)

    Rehman, Gul; Shafiq, M.; Saifullah; Ahmad, Rashid; Jalali-Asadabadi, S.; Maqbool, M.; Khan, Imad; Rahnamaye-Aliabad, H.; Ahmad, Iftikhar

    2016-05-01

    The correct band gaps of semiconductors are highly desirable for their effective use in optoelectronic and other photonic devices. However, the experimental and theoretical results of the exact band gaps are quite challenging and sometimes tricky. In this article, we explore the electronic band structures of the highly desirable optical materials, III-V semiconductors. The main reason of the ineffectiveness of the theoretical band gaps of these compounds is their mixed bonding character, where large proportions of electrons reside outside atomic spheres in the intestinal regions, which are challenging for proper theoretical treatment. In this article, the band gaps of the compounds are revisited and successfully reproduced by properly treating the density of electrons using the recently developed non-regular Tran and Blaha's modified Becke-Johnson (nTB-mBJ) approach. This study additionally suggests that this theoretical scheme could also be useful for the band gap engineering of the III-V semiconductors. Furthermore, the optical properties of these compounds are also calculated and compared with the experimental results.

  5. Effective Ginzburg-Landau free energy functional for multi-band isotropic superconductors

    NASA Astrophysics Data System (ADS)

    Grigorishin, Konstantin V.

    2016-04-01

    It has been shown that interband mixing of gradients of two order parameters (drag effect) in an isotropic bulk two-band superconductor plays important role - such a quantity of the intergradients coupling exists that the two-band superconductor is characterized with a single coherence length and a single Ginzburg-Landau (GL) parameter. Other quantities or neglecting of the drag effect lead to existence of two coherence lengths and dynamical instability due to violation of the phase relations between the order parameters. Thus so-called type-1.5 superconductors are impossible. An approximate method for solving of set of GL equations for a multi-band superconductor has been developed: using the result about the drag effect it has been shown that the free-energy functional for a multi-band superconductor can be reduced to the GL functional for an effective single-band superconductor.

  6. Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type

    NASA Astrophysics Data System (ADS)

    Gu, Zhi-Gang; Heinke, Lars; Wöll, Christof; Neumann, Tobias; Wenzel, Wolfgang; Li, Qiang; Fink, Karin; Gordan, Ovidiu D.; Zahn, Dietrich R. T.

    2015-11-01

    The electronic properties of metal-organic frameworks (MOFs) are increasingly attracting the attention due to potential applications in sensor techniques and (micro-) electronic engineering, for instance, as low-k-dielectric in semiconductor technology. Here, the band gap and the band structure of MOFs of type HKUST-1 are studied in detail by means of spectroscopic ellipsometry applied to thin surface-mounted MOF films and by means of quantum chemical calculations. The analysis of the density of states, the band structure, and the excitation spectrum reveal the importance of the empty Cu-3d orbitals for the electronic properties of HKUST-1. This study shows that, in contrast to common belief, even in the case of this fairly "simple" MOF, the excitation spectra cannot be explained by a superposition of "intra-unit" excitations within the individual building blocks. Instead, "inter-unit" excitations also have to be considered.

  7. Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type

    SciTech Connect

    Gu, Zhi-Gang; Heinke, Lars Wöll, Christof; Neumann, Tobias; Wenzel, Wolfgang; Li, Qiang; Fink, Karin; Gordan, Ovidiu D.; Zahn, Dietrich R. T.

    2015-11-02

    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.

  8. Satellite band structure in silicon caused by electron-plasmon coupling

    NASA Astrophysics Data System (ADS)

    Lischner, Johannes; Pálsson, G. K.; Vigil-Fowler, Derek; Nemsak, S.; Avila, J.; Asensio, M. C.; Fadley, C. S.; Louie, Steven G.

    2015-05-01

    We report an angle-resolved photoemission measurement of the wave-vector-dependent plasmon satellite structure of a three-dimensional solid, crystalline silicon. In sharp contrast to nanomaterials, which typically exhibit strongly wave-vector-dependent low-energy plasmons, the large plasmon energy of silicon facilitates the search for a plasmaron state consisting of resonantly bound holes and plasmons and its distinction from a weakly interacting plasmon-hole pair. Employing a first-principles theory, which is based on a cumulant expansion of the one-electron Green's function and contains significant electron correlation effects, we obtain good agreement with the measured photoemission spectrum for the wave-vector-dependent dispersion of the satellite feature, but without observing the existence of plasmarons in the calculations.

  9. Effects of Side-Chain and Electron Exchange Correlation on the Band Structure of Perylene Diimide Liquid Crystals: A Density Functional Study

    SciTech Connect

    Arantes, J. T.; Lima, M. P.; Fazzio, A.; Xiang, H.; Wei, S. H.; Dalpian, G. M.

    2009-04-01

    The structural and electronic properties of perylene diimide liquid crystal PPEEB are studied using ab initio methods based on the density functional theory (DFT). Using available experimental crystallographic data as a guide, we propose a detailed structural model for the packing of solid PPEEB. We find that due to the localized nature of the band edge wave function, theoretical approaches beyond the standard method, such as hybrid functional (PBE0), are required to correctly characterize the band structure of this material. Moreover, unlike previous assumptions, we observe the formation of hydrogen bonds between the side chains of different molecules, which leads to a dispersion of the energy levels. This result indicates that the side chains of the molecular crystal not only are responsible for its structural conformation but also can be used for tuning the electronic and optical properties of these materials.

  10. Temperature dependence of electronic band transition in Mn-doped SnO{sub 2} nanocrystalline films determined by ultraviolet-near-infrared transmittance spectra

    SciTech Connect

    Chen, X.G.; Li, W.W.; Wu, J.D.; Sun, J.; Jiang, K.; Hu, Z.G.; Chu, J.H.

    2012-01-15

    Highlights: Black-Right-Pointing-Pointer The temperature dependence of electronic structures has been investigated by transmittance spectra from 5.3 to 300 K. Black-Right-Pointing-Pointer The optical band gap shows a red shift with increasing Mn composition and decreases with the temperature. Black-Right-Pointing-Pointer The band gap narrowing parameter [E{sub g}(5.3 K)-E{sub g}(300 K)] linearly decreases with the Mn composition. Black-Right-Pointing-Pointer There are two temperature regimes for the Urbach energy. -- Abstract: Mn-doped SnO{sub 2} (SMO) nanocrystalline films with the composition from 2.5 to 12.5% have been prepared on quartz substrates by pulsed laser deposition. The temperature dependence of electronic structures and optical constants in the SMO films have been investigated by transmittance spectra from 5.3 to 300 K. Optical response functions have been extracted by fitting the transmittance spectra in the photon energy range of 0.5-6.5 eV with the Adachi's model. It was found that the absorption edge presents a red-shift trend with increasing Mn composition, and the optical band gap (OBG) is varied between 4.22 and 3.44 eV. Moreover, as the Mn composition increases, the temperature dependence of OBG becomes weaker. The band gap narrowing value [(5.3 K)-(300 K)] has been reduced from 98 to 3 meV and linearly decreases with the Mn composition. The phenomena could be attributed to the transition from low doping level SnO{sub 2} band-like states to Mn-related localized states. Moreover, the Urbach energy shows the degree of the structural disorder, which could be explained by an empirical formulas in different temperature regimes.

  11. Electron energy loss spectroscopy of disilane

    SciTech Connect

    Dillon, M.A.; Spence, D.; Boesten, L.; Tanaka, H.

    1988-04-01

    Electron energy loss spectra of disilane have been recorded over an excitation energy range of 20 eV employing electrons of 20 and 200 eV incident energy for scattering angles of 0/sup 0/--90/sup 0/. Every transition detected except one appears at an energy consistent with the first observed members of Rydberg series converging to one of four possible ion states. The first two observed transitions belong to (2a/sub 1//sub g/)/sup 2/..-->../sup 1//sup ,//sup 3/(2a/sub 1//sub g/,4s) dipole forbidden channels appearing at excitation energies of )similarreverse arrowto)6.3 and 7.05 eV for the triplet and singlet, respectively. Evidence is presented for the identification of additional forbidden transitions as well as possible low-lying valence transition

  12. Modification of electronic properties of graphene by using low-energy K+ ions

    NASA Astrophysics Data System (ADS)

    Kim, Jingul; Lee, Paengro; Ryu, Mintae; Park, Heemin; Chung, Jinwook

    2016-05-01

    Despite its superb electronic properties, the semi-metallic nature of graphene with no band gap (Eg) 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+) 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+ ions reveal that the band gap increases gradually with increasing dose (θ) of the ions up to Eg = 0.65 eV at 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+-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+-induced band gap in graphene illustrates its potential application in graphene-based nano-electronics.

  13. Image simulation for electron energy loss spectroscopy

    SciTech Connect

    Oxley, Mark P.; Pennycook, Stephen J.

    2007-10-22

    In this paper, aberration correction of the probe forming optics of the scanning transmission electron microscope has allowed the probe-forming aperture to be increased in size, resulting in probes of the order of 1 Å in diameter. The next generation of correctors promise even smaller probes. Improved spectrometer optics also offers the possibility of larger electron energy loss spectrometry detectors. The localization of images based on core-loss electron energy loss spectroscopy is examined as function of both probe-forming aperture and detector size. The effective ionization is nonlocal in nature, and two common local approximations are compared to full nonlocal calculations. Finally, the affect of the channelling of the electron probe within the sample is also discussed.

  14. Image simulation for electron energy loss spectroscopy

    DOE PAGESBeta

    Oxley, Mark P.; Pennycook, Stephen J.

    2007-10-22

    In this paper, aberration correction of the probe forming optics of the scanning transmission electron microscope has allowed the probe-forming aperture to be increased in size, resulting in probes of the order of 1 Å in diameter. The next generation of correctors promise even smaller probes. Improved spectrometer optics also offers the possibility of larger electron energy loss spectrometry detectors. The localization of images based on core-loss electron energy loss spectroscopy is examined as function of both probe-forming aperture and detector size. The effective ionization is nonlocal in nature, and two common local approximations are compared to full nonlocal calculations.more » Finally, the affect of the channelling of the electron probe within the sample is also discussed.« less

  15. Preliminary design and optimization of a G-band extended interaction oscillator based on a pseudospark-sourced electron beam

    SciTech Connect

    Yin, Y. E-mail: yinyong@uestc.edu.cn; He, W.; Zhang, L.; Yin, H.; Cross, A. W.

    2015-07-15

    The design and simulation of a G-band extended interaction oscillator (EIO) driven by a pseudospark-sourced electron beam is presented. The characteristic of the EIO and the pseudospark-based electron beam were studied to enhance the performance of the newly proposed device. The beam-wave interaction of the EIO can be optimized by choosing a suitable pseudospark discharging voltage and by widening the operating voltage region of the EIO circuit. Simulation results show that a peak power of over 240 W can be achieved at G-band using a pseudospark discharge voltage of 41 kV.

  16. A pressure dependence model for the band gap energy of the dilute nitride GaNP

    NASA Astrophysics Data System (ADS)

    Zhao, Chuan-Zhen; Wei, Tong; Li, Na-Na; Wang, Sha-Sha; Lu, Ke-Qing

    2014-08-01

    The pressure dependence of the band gap energy of the dilute nitride GaNP is analyzed. It is found that the pressure dependence of the Г conduction band minimum (CBM) is stronger than that of the X CBM. We also find that the energy difference between the X CBM and the Г CBM in GaNP becomes large with increasing N content. In order to describe the pressure dependence of the band gap energy of the dilute nitride GaNP, a model is developed. Based on the model, we obtain the energy difference between the X CBM and the Г CBM in GaNP at standard atmospheric pressure. It agrees well with the results obtained by other method.

  17. Laboratory-based x-ray reflectometer for multilayer characterization in the 15–150 keV energy band

    SciTech Connect

    Windt, David L.

    2015-04-15

    A laboratory-based X-ray reflectometer has been developed to measure the performance of hard X-ray multilayer coatings at their operational X-ray energies and incidence angles. The instrument uses a sealed-tube X-ray source with a tungsten anode that can operate up to 160 kV to provide usable radiation in the 15–150 keV energy band. Two sets of adjustable tungsten carbide slit assemblies, spaced 4.1 m apart, are used to produce a low-divergence white beam, typically set to 40 μm × 800 μm in size at the sample. Multilayer coatings under test are held flat using a vacuum chuck and are mounted at the center of a high-resolution goniometer used for precise angular positioning of the sample and detector; additionally, motorized linear stages provide both vertical and horizontal adjustments of the sample position relative to the incident beam. A CdTe energy-sensitive detector, located behind a third adjustable slit, is used in conjunction with pulse-shaping electronics and a multi-channel analyzer to capture both the incident and reflected spectra; the absolute reflectance of the coating under test is computed as the ratio of the two spectra. The instrument’s design, construction, and operation are described in detail, and example results are presented obtained with both periodic, narrow-band and depth-graded, wide-band hard X-ray multilayer coatings.

  18. Laboratory-based x-ray reflectometer for multilayer characterization in the 15-150 keV energy band

    NASA Astrophysics Data System (ADS)

    Windt, David L.

    2015-04-01

    A laboratory-based X-ray reflectometer has been developed to measure the performance of hard X-ray multilayer coatings at their operational X-ray energies and incidence angles. The instrument uses a sealed-tube X-ray source with a tungsten anode that can operate up to 160 kV to provide usable radiation in the 15-150 keV energy band. Two sets of adjustable tungsten carbide slit assemblies, spaced 4.1 m apart, are used to produce a low-divergence white beam, typically set to 40 μm × 800 μm in size at the sample. Multilayer coatings under test are held flat using a vacuum chuck and are mounted at the center of a high-resolution goniometer used for precise angular positioning of the sample and detector; additionally, motorized linear stages provide both vertical and horizontal adjustments of the sample position relative to the incident beam. A CdTe energy-sensitive detector, located behind a third adjustable slit, is used in conjunction with pulse-shaping electronics and a multi-channel analyzer to capture both the incident and reflected spectra; the absolute reflectance of the coating under test is computed as the ratio of the two spectra. The instrument's design, construction, and operation are described in detail, and example results are presented obtained with both periodic, narrow-band and depth-graded, wide-band hard X-ray multilayer coatings.

  19. An electron energy-loss study of picene and chrysene based charge transfer salts

    SciTech Connect

    Müller, Eric; Mahns, Benjamin; Büchner, Bernd; Knupfer, Martin

    2015-05-14

    The electronic excitation spectra of charge transfer compounds built from the hydrocarbons picene and chrysene, and the strong electron acceptors F{sub 4}TCNQ (2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane) and TCNQ (7,7,8,8-tetracyanoquinodimethan) have been investigated using electron energy-loss spectroscopy. The corresponding charge transfer compounds have been prepared by co-evaporation of the pristine constituents. We demonstrate that all investigated combinations support charge transfer, which results in new electronic excitation features at low energy. This might represent a way to synthesize low band gap organic semiconductors.

  20. Electrospun Fibers for Energy, Electronic, & Environmental Applications

    NASA Astrophysics Data System (ADS)

    Bedford, Nicholas M.

    applications, fibers consisting of the commonly used organic photovoltaic electron donor/acceptor pair P3HT:PCBM were made by coaxial electrospinning. The inclusion of P3HT:PCBM fibers into an active layer of a organic photovoltaic device led to a ˜ 50% increase in power conversion efficiency over a thin film device of identical chemical composition and thickness. The inclusion of biological photosynthetic moieties into electrically relevant conjugated polymers was also explored for electrical applications. Polymeric fibers consisting largely of PEDOT:PSS were doped with thylakoid vesicles from spinach, and were found to act as photo-detectors. Native PEDOT:PSS does not exhibit such properties. For environmental applications, photocatalytic degradation membranes were also created by electrospinning cellulosic fibers which could be used as platforms to efficiently bind the photocatalyst TiO2. Employing different fiber-titania binding strategies, titania nanoparticles of various sizes and band gap configurations were successfully incorporated into mats of non-woven cellulosic nanofibers. These mats were found to successfully degrade dyes and relevant fresh water toxins such as microcystin-LR.

  1. Engineering of optical polarization based on electronic band structures of A-plane ZnO layers under biaxial strains

    SciTech Connect

    Matsui, Hiroaki Tabata, Hitoshi; Hasuike, Noriyuki; Harima, Hiroshi

    2014-09-21

    In-plane anisotropic strains in A-plane layers on the electronic band structure of ZnO were investigated from the viewpoint of optical polarization anisotropy. Investigations utilizing k·p perturbation theory revealed that energy transitions and associated oscillation strengths were dependent on in-plane strains. The theoretical correlation between optical polarizations and in-plane strains was experimentally demonstrated using A-plane ZnO layers with different in-plane strains. Finally, optical polarization anisotropy and its implications for in-plane optical properties are discussed in relation to the energy shift between two orthogonal directions. Higher polarization rotations were obtained in an A-plane ZnO layer with in-plane biaxially compressive strains as compared to strain-free ZnO. This study provides detailed information concerning the role played by in-plane strains in optically polarized applications based on nonpolar ZnO in the ultra-violet region.

  2. Electron energy loss spectrometry of interstellar diamonds

    NASA Technical Reports Server (NTRS)

    Bernatowicz, Thomas J.; Gibbons, Patrick C.; Lewis, Roy S.

    1990-01-01

    The results are reported of electron energy loss spectra (EELS) measurements on diamond residues from carbonaceous meteorites designed to elucidate the structure and composition of interstellar diamonds. Dynamic effective medium theory is used to model the dielectric properties of the diamonds and in particular to synthesize the observed spectra as mixtures of diamond and various pi-bonded carbons. The results are shown to be quantitatively consistent with the idea that diamonds and their surfaces are the only contributors to the electron energy loss spectra of the diamond residues and that these peculiar spectra are the result of the exceptionally small grain size and large specific surface area of the interstellar diamonds.

  3. Effects of optical band gap energy, band tail energy and particle shape on photocatalytic activities of different ZnO nanostructures prepared by a hydrothermal method

    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.

  4. Electronic structure of the unoccupied electron energy states in FeSe1-xTex

    NASA Astrophysics Data System (ADS)

    Mishra, Pramita; Lohani, Himanshu; Maniraj, M.; Nayak, Jayita; Zargar, R. A.; Awana, V. P. S.; Barman, Sudipta Roy; Sekhar, Biju Raja

    2015-10-01

    Inverse photoemission spectroscopic (IPES) measurements along with LDA based band structure calculations have been used to investigate the unoccupied electronic structure of FeSe1-xTex system. The observed doping and temperature dependent pseudogap in this system is found to be linked to the change in the chalcogen height in their geometric structure. The depletion in spectral weight from the near EF states at low temperature in IPES has been correlated with the enhancement of the 3z2-r2 orbitals in the photoemission spectroscopy (PES). The Coulomb correlation energy U, estimated from the combined PES and IPES spectra, signifies the enhancement in electron correlations in FeSe1-xTex, with doping. The formation of pseudogap in PES and IPES confirms the importance of correlations in the 11 family of Fe superconductors.

  5. Band lineup of layered semiconductor heterointerfaces prepared by van der Waals epitaxy: Charge transfer correction term for the electron affinity rule

    NASA Astrophysics Data System (ADS)

    Schlaf, R.; Lang, O.; Pettenkofer, C.; Jaegermann, W.

    1999-03-01

    The occurrence of quantum dipoles at layered materials semiconductor heterointerfaces was investigated by photoemission spectroscopy (PES). Due to the unique properties of layered compounds the prepared interfaces are essentially free of the structural problems known from the usually investigated heterosystems composed of III-V, IV or II-VI materials allowing the detailed investigation of electronic phenomena at the interfaces. We investigated heterostructures composed of epitaxial layers of SnS2 and SnSe2 on different single crystalline layered chalcogenide substrates (WSe2, MoS2, MoTe2, and GaSe). The epilayers were grown by van der Waals epitaxy (vdWe) on the (0001) plane of the substrate crystals. For every system the valence band offset was determined by careful evaluation of the PES data as a function of the film thickness. Using published values for the band gaps and the experimentally determined work functions and surface potentials the band lineup for each system was determined. The band offsets of all systems were found to differ from the prediction of the electron affinity rule (EAR) by a small systematic deviation which was related to the occurrence of localized quantum dipoles at the interface. This deviation can be expressed as a linear charge transfer correction term added to the original EAR. This corrected EAR is still a linear rule allowing the assignment of "characteristic energies" to each material for the calculation of the band offset. We could demonstrate that the error margin of the corrected EAR lies well within the experimental error of PES experiments, thus proving the general applicability of linear laws for the determination of the band offset in absence of structural dipoles.

  6. Total π-electron and HOMO energy

    NASA Astrophysics Data System (ADS)

    Gutman, Ivan; Radenković, Slavko; Ðorđević, Slađana; Milovanović, Igor Ž.; Milovanović, Emina I.

    2016-04-01

    A relation is obtained between the total π-electron energy Eπ and the HOMO energy EHOMO, valid within the HMO approximation. This seems to be the very first relation between Eπ and EHOMO ever established. It enables a much more accurate assessment of Eπ of alternant conjugated hydrocarbons than that based on McClelland's formula and on other (n, m)-type approximate expressions.

  7. Comprehensive studies of the electronic structure of pristine and potassium doped chrysene investigated by electron energy-loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Roth, Friedrich; Mahns, Benjamin; Schönfelder, Ronny; Hampel, Silke; Nohr, Markus; Büchner, Bernd; Knupfer, Martin

    2012-09-01

    We have performed electron energy-loss spectroscopy studies in order to investigate the electronic properties of chrysene molecular solids. The valence band electronic excitation spectra and the C 1s core level excitations have been measured for pristine and potassium doped chrysene. The core level studies show a fine structure which signals the presence of four close lying conduction bands close to the Fermi level. Upon potassium doping, these bands are filled with electrons, and we have reached a doping level of about K2.7chrysene. Furthermore, undoped chrysene is characterized by an optical gap of about 3.3 eV and five, relatively weak, excitonic features following the excitation onset. Doping induces major changes in the electronic excitation spectra, with a new, prominent low energy excitation at about 1.3 eV. The results of a Kramers-Kronig analysis indicate that this new feature can be assigned to a charge carrier plasmon in the doped material, and momentum dependent studies reveal a negative plasmon dispersion.

  8. Revealing the electronic structure of the iron pnictides with electron energy-loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Idrobo, J. C.; Zhou, W.; Chisholm, M. F.; Prange, M. P.; Sefat, A. S.; McGuire, M. A.; Sales, B. C.; Pennycook, S. J.; Pantelides, S. T.

    2011-03-01

    We report electron energy-loss spectroscopy (EELS) studies of the parent compounds (LnFeAsO, Ln=La, Ce, Pr, Nd, Sm, Gd) using scanning transmission electron microscopy. We find that all the studied LnFeAsO present a Fe L-edge fine structure closer to that of metallic iron than iron oxides. We observe a direct correlation between the Fe valence state (obtained from EELS) and TC , i.e. the smaller the calculated Fe valence state, the larger is the TC for that compound. We also find an anomalous crystallographic orientation-dependence of the Ln M45 edge fine structure. In particular, we find difference in the apparent crystal field splitting of Ce and Gd f- bands when the spectra are collected parallel and perpendicular to the c-axis. This research was partially supported by NSF Grant No. DMR-0938330 (JCI, WZ), by ORNL's Shared Research Equipment (SHaRE) User Facility, which is sponsored by the Office of Basic Energy Sciences, U.S. Department of Energy (JCI) and the Office of Basic Energy Sciences, Materials Sciences and Engineering Division, U.S. Department of Energy (MC, ASS, MAM, BCS & SJP), DOE grant DE- F002-09ER46554 (MP, STP), and by the McMinn Endowment (STP) at Vanderbilt University.

  9. Electronic band gap reduction and intense luminescence in Co and Mn ion-implanted SiO{sub 2}

    SciTech Connect

    Green, R. J. St Onge, D. J.; Moewes, A.; Zatsepin, D. A.; Kurmaev, E. Z.; Gavrilov, N. V.; Zatsepin, A. F.

    2014-03-14

    Cobalt and manganese ions are implanted into SiO{sub 2} over a wide range of concentrations. For low concentrations, the Co atoms occupy interstitial locations, coordinated with oxygen, while metallic Co clusters form at higher implantation concentrations. For all concentrations studied here, Mn ions remain in interstitial locations and do not cluster. Using resonant x-ray emission spectroscopy and Anderson impurity model calculations, we determine the strength of the covalent interaction between the interstitial ions and the SiO{sub 2} valence band, finding it comparable to Mn and Co monoxides. Further, we find an increasing reduction in the SiO{sub 2} electronic band gap for increasing implantation concentration, due primarily to the introduction of Mn- and Co-derived conduction band states. We also observe a strong increase in a band of x-ray stimulated luminescence at 2.75 eV after implantation, attributed to oxygen deficient centers formed during implantation.

  10. Direct observation of radiation-belt electron acceleration from electron-volt energies to megavolts by nonlinear whistlers.

    PubMed

    Mozer, F S; Agapitov, O; Krasnoselskikh, V; Lejosne, S; Reeves, G D; Roth, I

    2014-07-18

    The mechanisms for accelerating electrons from thermal to relativistic energies in the terrestrial magnetosphere, on the sun, and in many astrophysical environments have never been verified. We present the first direct observation of two processes that, in a chain, cause this acceleration in Earth's outer radiation belt. The two processes are parallel acceleration from electron-volt to kilovolt energies by parallel electric fields in time-domain structures (TDS), after which the parallel electron velocity becomes sufficiently large for Doppler-shifted upper band whistler frequencies to be in resonance with the electron gyration frequency, even though the electron energies are kilovolts and not hundreds of kilovolts. The electrons are then accelerated by the whistler perpendicular electric field to relativistic energies in several resonant interactions. TDS are packets of electric field spikes, each spike having duration of a few hundred microseconds and containing a local parallel electric field. The TDS of interest resulted from nonlinearity of the parallel electric field component in oblique whistlers and consisted of ∼ 0.1 msec pulses superposed on the whistler waveform with each such spike containing a net parallel potential the order of 50 V. Local magnetic field compression from remote activity provided the free energy to drive the two processes. The expected temporal correlations between the compressed magnetic field, the nonlinear whistlers with their parallel electric field spikes, the electron flux and the electron pitch angle distributions were all observed. PMID:25083648

  11. Electronic structure modification of graphene on d-band metal surfaces and its Raman signature

    NASA Astrophysics Data System (ADS)

    Coh, Sinisa; Zhou, Qin; Zettl, Alex; Cohen, Marvin L.; Louie, Steven G.

    2014-03-01

    We find strong modifications of the graphene electronic structure when it is placed on a platinum surface. Additionally, these modifications strongly depend on the relative orientation of the graphene and platinum lattices. We expect that the same will occur whenever graphene is brought in contact with a surface of a material that has d-orbital close to the Fermi level. We demonstrate experimentally and theoretically that these modifications leave a distinct signature in the Raman spectrum of graphene. Out of two prominent graphene Raman peaks, one is unaffected (the G peak) while the other (the 2D peak) is severely affected, in proportion with the modification of the graphene electronic structure. This work was supported by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Computational resources have been provided by the DOE at Lawrence Berkeley National Laboratory's NERSC facility.

  12. TOF Electron Energy Analyzer for Spin and Angular Resolved Photoemission Spectroscopy

    SciTech Connect

    Lebedev, Gennadi; Jozwiak, Chris; Andresen, Nord; Lanzara, Alessandra; Hussain, Zahid

    2008-07-09

    Current pulsed laser and synchrotron x-ray sources provide new opportunities for Time-Of- Flight (TOF) based photoemission spectroscopy to increase photoelectron energy resolution and efficiency compared to current standard techniques. The principals of photoelectron timing front formation, temporal aberration minimization, and optimization of electron beam transmission are presented. We have developed these concepts into a high resolution Electron Optical Scheme (EOS) of a TOF Electron Energy Analyzer (TOF-EEA) for photoemission spectroscopy. The EOS of the analyzer includes an electrostatic objective lens, three columns of transport lenses and a 90 degree energy band pass filter (BPF). The analyzer has two modes of operation: Spectrometer Mode (SM) with straight passage of electrons through the EOS undeflected by the BPF, allowing the entire spectrum to be measured, and Monochromator Mode (MM) in which the BPF defines a certain energy window inside the scope of the electron energy spectrum.

  13. Application of mid-infrared free-electron laser tuned to amide bands for dissociation of aggregate structure of protein.

    PubMed

    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. PMID:26698057

  14. Development of a Polarized Electron Gun Based on an S-Band PWT Photoinjector

    SciTech Connect

    Clendenin, James E

    2003-07-29

    An RF polarized electron gun utilizing the unique features of an integrated, plane-wave-transformer (PWT) photoelectron injector [1] is being developed by DULY Research Inc. in collaboration with SLAC. Modifications to a DULY S-band device [2] include: a re-design of the photocathode/RF backplane interface to accommodate a GaAs cathode; change in the design of the vacuum ports to provide 10-11 Torr operation; the inclusion of a load-lock photocathode replacement system to allow for reactivation and cessation of the GaAs photocathode in a vacuum; and alteration of the magnet field coils to make room for the load-lock. The use of a stainless steel outer tank and cooling rods without copper plating may also provide better vacuum performance at the expense of diminished Q factor. The effectiveness of both the standard cooling rods and synthetic diamond heat sinks for disk cooling is investigated for future linear collider applications operating at a rep rate of 180 Hz and a bunch charge of 2 nC.

  15. AlN/GaN high electron mobility transistors on sapphire substrates for Ka band applications

    NASA Astrophysics Data System (ADS)

    Xubo, Song; Yuanjie, Lü; Guodong, Gu; Yuangang, Wang; Xin, Tan; Xingye, Zhou; Shaobo, Dun; Peng, Xu; Jiayun, Yin; Bihua, Wei; Zhihong, Feng; Shujun, Cai

    2016-04-01

    We report the DC and RF characteristics of AlN/GaN high electron mobility transistors (HEMTs) with the gate length of 100 nm on sapphire substrates. The device exhibits a maximum drain current density of 1.29 A/mm and a peak transconductance of 440 mS/mm. A current gain cutoff frequency and a maximum oscillation frequency of 119 GHz and 155 GHz have been obtained, respectively. Furthermore, the large signal load pull characteristics of the AlN/GaN HEMTs were measured at 29 GHz. An output power density of 429 mW/mm has been demonstrated at a drain bias of 10 V. To the authors' best knowledge, this is the earliest demonstration of power density at the Ka band for AlN/GaN HEMTs in the domestic, and also a high frequency of load-pull measurements for AlN/GaN HEMTs. Project supported by the National Natural Science Foundation of China (No. 61306113).

  16. 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.

  17. Applications for Energy Recovering Free Electron Lasers

    SciTech Connect

    George Neil

    2007-08-01

    The availability of high-power, high-brilliance sources of tunable photons from energy-recovered Free Electron Lasers is opening up whole new fields of application of accelerators in industry. This talk will review some of the ideas that are already being put into production, and some of the newer ideas that are still under development.

  18. Electron energy flux in the solar wind.

    NASA Technical Reports Server (NTRS)

    Ogilvie, K. W.; Scudder, J. D.; Sugiura, M.

    1971-01-01

    Description of studies of electrons between 10 eV and 9.9 keV in the solar wind. The transport of energy in the rest frame of the plasma is evaluated and shown to be parallel to the interplanetary magnetic field. The presence of electrons from solar events causes this energy-flux density to exceed the heat flow due to thermal electrons. In one such event, the observations are shown to be consistent with the solar-electron observations made at higher energies. When observations are made at a point connected to the earth's bow shock by an interplanetary-field line, a comparatively large energy flux along the field toward the sun is observed, but the heat flow remains outwardly directed during this time interval. In either situation the heat flow is found to be consistent with measurements made on Vela satellites by a different method. These values, less than .01 ergs/sq cm/sec, are sufficiently low to require modifications to the Spitzer-Harm conductivity formula for use in solar-wind theories.

  19. Electron energy deposition in carbon monoxide gas

    NASA Technical Reports Server (NTRS)

    Liu, Weihong; Victor, G. A.

    1994-01-01

    A comprehensive set of electron impact cross sections for carbon monoxide molecules is presented on the basis of the most recent experimental measurements and theoretical calculations. The processes by which energetic electrons lose energy in CO gas are analyzed with these input cross sections. The efficiencies are computed of vibrational and electronic excitation, dissociation, ionization, and heating for CO gas with fractional ionization ranging from 0% to 10%. The calculated mean energy per ion pair for neutral CO gas is 32.3 eV, which is in excellent agreement with the experimental value of 32.2 eV. It increases to 35.6 eV at a fractional ionization of 1%, typical of supernovae ejecta.

  20. A Case Study Exploring the Use of GarageBand[TM] and an Electronic Bulletin Board in Preservice Music Education

    ERIC Educational Resources Information Center

    Vratulis, Vetta; Morton, Charlene

    2011-01-01

    This qualitative research study is an exploration of the merit and shortcomings of using a combination of the music software GarageBand[TM] and an electronic bulletin board to facilitate musical and peer learning in a 3-month elementary music methods curriculum and instruction course. A pedagogical objective of this assignment was to increase the…

  1. Measurement of the electron energy and energy spread at the electron storage ring BESSY I.

    PubMed

    Klein, R; Mayer, T; Kuske, P; Thornagel, R; Ulm, G

    1998-05-01

    Knowledge of the electron energy with a small uncertainty is necessary for the Physikalisch-Technische Bundesanstalt (PTB) to operate the electron storage ring BESSY I, and the future BESSY II, as a primary radiation source standard of calculable synchrotron radiation. At BESSY I the electron energy can now be measured either by the long-established method of resonant spin depolarization or by the newly set up method of Compton backscattering (CBS) of laser photons (CO(2) laser, lambda = 10.6 micro m). Results obtained at different electron energies by these two independent methods are presented. They agree within a relative uncertainty of better than 10(-4). The advantages and disadvantages of these two complementary techniques are described and applications of CBS for the measurement of other storage-ring parameters, e.g. the electron energy spread, are given. PMID:15263521

  2. Solar flares X-ray polarimetry in a wide energy band

    NASA Astrophysics Data System (ADS)

    Fabiani, Sergio; Campana, Riccardo; Costa, Enrico; Muleri, Fabio; Bellazzini, Ronaldo; Soffitta, Paolo; Del Monte, Ettore; Rubini, Alda

    2012-07-01

    Polarimetry of solar flares X-ray emission is an additional tool for investigating particles dynamics within the solar atmosphere. Accelerated electrons by magnetic reconnection in the corona produce bremsstrahlung radiation as primary emission in the footpoints of a solar flare which has moreover the possibility to be Compton backscattered resulting in albedo emission. Non-thermal bremsstrahlung emission is expected to be a significant above 15 keV and highly polarized. The albedo component peaks between 20 and 50 keV, its polarization properties depend on the Compton scattering angle. Such a diffusion modifies the spectrum and the polarization of the primary bremsstrahlung emission. Hard X-ray polarimetry, spectroscopy and imaging are therefore necessary to disentangle and modeling the different components in a solar flare. We present a non imaging Compton polarimeter sensitive from 20 keV designed as a single scattering unit surrounded by absorbers of high atomic number. A photelectric polarimeter based on the Gas Pixel Detector technology sensitive in the 15-35 keV energy band can be coupled for imaging.

  3. Synthesis, characterization and band gap energy of poly(ɛ-caprolactone)/Sr-MSA nano-composite

    NASA Astrophysics Data System (ADS)

    Kannammal, L.; Palanikumar, S.; Meenarathi, B.; Yelilarasi, A.; Anbarasan, R.

    2014-04-01

    A mercaptosuccinic acid (MSA) decorated Sr nano-particle (NP) was prepared and characterized by using various analytical techniques and was used as a chemical initiator for the ring opening polymerization (ROP) of ɛ-caprolactone (CL). The ROP of CL was carried out at various experimental conditions under N2 atmosphere with mild stirring. The initiating efficiency of MSA-decorated Sr NP was tested in terms of Fourier transform infrared-relative intensity, melting temperature (Tm), degradation temperature (Td) and molecular weight (Mw) of poly(ɛ-caprolactone) (PCL), differential scanning calorimetry, UV-visible spectroscopy, field emission scanning electron microscopy, thermogravimetric analysis and gel permeation chromatography analytical techniques. The nuclear magnetic resonance spectrum confirms the chemical structure of PCL. While increasing the [M/I] ratio, the Mw of PCL was linearly increased. The band gap energy of Sr was determined from the UV-visible spectrum. The reflectance study proves the hydrophobic nature of the Sr-hybrid and its nano-composite formation with PCL.

  4. Half-filled energy bands induced negative differential resistance in nitrogen-doped graphene

    NASA Astrophysics Data System (ADS)

    Li, Xiao-Fei; Lian, Ke-Yan; Qiu, Qi; Luo, Yi

    2015-02-01

    Nitrogen-doping brings novel properties and promising applications into graphene, but the underlying mechanism is still in debate. To determine the key factor in motivating the negative differential resistance (NDR) behaviour of nitrogen-doped graphene, the electronic structure and transport properties of an 11-dimer wide nitrogen-doped armchair graphene nanoribbon (N-AGNR) were systematically studied by first principles calculations. Both the effect of interaction between N-dopants and the effect of doping-sublattice on the NDR were examined for the first time. Taking into account the two effects, N-AGNR becomes metallic or semiconducting depending on the doping configuration, and its Fermi level varies in a large range. NDR was firmly verified not to be intrinsic for N-AGNRs. However, it is totally determined by whether nitrogen-doping induces half-filled energy bands (HFEBs) because it is HFEBs that cross the Fermi level and determine the transport properties of N-AGNR under low biases. With the bias increasing, the transmission spectrum near the Fermi level showed a flag shape, and therefore, the corresponding transport channel is totally suppressed at a certain bias, resulting in the NDR behaviour with a configuration-dependent peak-to-valley current ratio (PVCR) up to 104. Our findings give new insights into the microscopic mechanism of chemical doping induced NDR behaviour and will be useful in building NDR-based nanodevices in the future.

  5. Effective parameters in beam acoustic metamaterials based on energy band structures

    NASA Astrophysics Data System (ADS)

    Jing, Li; Wu, Jiu Hui; Guan, Dong; Hou, Mingming; Kuan, Lu; Shen, Li

    2016-07-01

    We present a method to calculate the effective material parameters of beam acoustic metamaterials. The effective material parameters of a periodic beam are calculated as an example. The dispersion relations and energy band structures of this beam are calculated. Subsequently, the effective material parameters of the beam are investigated by using the energy band structures. Then, the modal analysis and transmission properties of the beams with finite cells are simulated in order to confirm the correctness of effective approximation. The results show that the periodic beam can be equivalent to the homogeneous beam with dynamic effective material parameters in passband.

  6. Measurement of characteristics of an infrared free-electron laser with the L-band at Osaka University

    SciTech Connect

    Okuda, S.; Ishida, S.; Honda, Y.

    1995-12-31

    Free-electron laser (FEL) experiments have been conducted with the 38-MeV L-band electron linac at the Institute of Scientific and Industrial Research, Osaka University. It is a 1.3 GHz RF linac with a thermoionic gun, and equipped with two 12th and one 6th sub-harmonic prebunchers for producing the high-intensity single-bunch beam with a charge up to 67 nC/bunch. For oscillation experiments of FEL, the gun is replaced with that with a smaller cathode area in order to reduce the emittance of the beam. The normalized emittance has been measured to be 200 {pi} mm-mrad. The linac is operated in the long-pulse mode and one of the 12th sub-harmonic bunchers and the 6th sub-harmonic buncher are operated, so that the time duration of the macropulse is 4 {mu}s and the spacing between micropulses is 9.2 ns. The length of the micropulse is 30-40 ps and the charge in each micropulse is 2 nC. The electron beam from the linac is transported to a wiggler which has the period length of 6 cm and the number of periods of 32. The first half of the macropulse is lost in the transport line because the energy of electrons in that part gradually changes and there is a momentum slit in the transport line. An optical resonator is 5.53 m long and the round-trip time of light in it is 37 ns, which is precisely four times as long as the spacing of micropulses. Since the time duration of the macropulse passing through the wiggler is 1.8 {mu}s, the number of amplifications of light in the cavity is 49. The first lasing was achieved in 1994 at wavelengths between 32 and 40 {mu}m and preliminary results were reported at the l6th FEL Conference last year. The laser light was detected with a Ge:Be detector which has the time resolution of 3 {mu}s. Since the time duration of the macropulse of the laser fight is estimated to be less than 2 {mu}s, we could measure only the total energy in a macropulse of the output light.

  7. Equilibrium deformations and excitation energies of single-quasiproton band heads of rare-earth nuclei

    NASA Astrophysics Data System (ADS)

    Nazarewicz, W.; Riley, M. A.; Garrett, J. D.

    1990-05-01

    Noncollective single-proton states in odd- Z (Eu, Tb, Ho, Tm, Lu, Ta, Ir and Au) rare-earth nuclei have been calculated using the shell correction method with an average Woods-Saxon potential and a monopole pairing residual interaction. Calculated equilibrium deformations of the lowest single-proton states are presented, and calculated band head excitation energies are compared with experimental proton band heads for odd- Z rare-earth nuclei. Good agreement is found between the experimental and calculated band heads. We find that strong polarisation effects due to the odd proton explain many of the systematic trends of known band heads. Different deformation driving forces of the odd-proton orbitals can also partly explain deviations seen in high-spin data. Shape co-existence effects in Ir and Au isotopes are discussed. In addition, equilibrium deformations of even-even rare-earth nuclei are computed and compared with experimental values.

  8. Band widening of piezoelectric vibration energy harvesters by utilizing mechanical stoppers and magnets

    NASA Astrophysics Data System (ADS)

    Maeguchi, T.; Masuda, A.; Katsumura, H.; Kagata, H.; Okumura, H.

    2015-12-01

    This paper presents a design of a piezoelectric hardening-type nonlinear vibration energy harvester which has widened resonance band while maintaining the same peak performance at the resonance frequency as that of the reference linear harvester. To this end, a pair of mechanical stoppers and a pair of repulsive magnets are introduced in this study. An experimental prototype device is designed by using a stainless steel-based piezoelectric cantilever, and numerical simulations and experiments are conducted to examine the validity of the presented design strategy. It is concluded that using the magnets to shift the resonance peak toward the lower frequency and using stoppers to expanding the resonance band toward the higher frequency can broaden the resonance band effectively maintaining the peak response. The damping due to the contact of the tip mass with the stopper is one of the key parameters which should be as small as possible to enhance the band widening effect.

  9. Inspection applications with higher electron beam energies

    NASA Astrophysics Data System (ADS)

    Norman, D. R.; Jones, J. L.; Yoon, W. Y.; Haskell, K. J.; Sterbentz, J. W.; Zabriskie, J. M.; Hunt, A. W.; Harmon, F.; Kinlaw, M. T.

    2005-12-01

    The Idaho National Laboratory has developed prototype shielded nuclear material detection systems based on pulsed photonuclear assessment (PPA) techniques for the inspection of cargo containers. During this work, increased nuclear material detection capabilities have been demonstrated at higher electron beam energies than those allowed by federal regulations for cargo inspection. This paper gives a general overview of a nuclear material detection system, the PPA technique and discusses the benefits of using these higher energies. This paper also includes a summary of the numerical and test results from LINAC operations up to 24 MeV and discusses some of the federal energy limitations associated with cargo inspection.

  10. Evaluation of valence band top and electron affinity of SiO2 and Si-based semiconductors using X-ray photoelectron spectroscopy

    NASA Astrophysics Data System (ADS)

    Fujimura, Nobuyuki; Ohta, Akio; Makihara, Katsunori; Miyazaki, Seiichi

    2016-08-01

    An evaluation method for the energy level of the valence band (VB) top from the vacuum level (VL) for metals, dielectrics, and semiconductors from the results of X-ray photoelectron spectroscopy (XPS) is presented for the accurate determination of the energy band diagram for materials of interest. In this method, the VB top can be determined by the energy difference between the onset of VB signals and the cut-off energy for secondary photoelectrons by considering the X-ray excitation energy (hν). The energy level of the VB top for three kinds of Si-based materials (H-terminated Si, wet-cleaned 4H-SiC, and thermally grown SiO2) has been investigated by XPS under monochromatized Al Kα radiation (hν = 1486.6 eV). We have also demonstrated the determination of the electron affinity for the samples by this measurement technique in combination with the measured and reported energy bandgaps (E g).

  11. Very-high-energy blazars: A broad(band) perspective

    NASA Astrophysics Data System (ADS)

    Furniss, Amy Kathryn

    Very high energy (VHE; E ≥ 100 GeV) blazars are a type of active galaxy detected above 100 GeV with a jet pointed toward the observer. This work investigates VHE blazars through broadband observations, starting with a description of the VHE-discovery and time-independent modeling of the non-thermal emission from RX J0648.7+1516. Additionally, synchrotron self-Compton models are applied to six non-VHE blazars, with the VHE flux of each blazar being constrained by non-detection during observation by VERITAS. The general lack of physical measurements of model parameters is highlighted and a scheme of supplementary observations involving millimeter carbon monoxide (CO) luminosity and soft X-ray absorption measurements is explored for three VHE blazars. The limited sample supports a possible connection between the existence of CO in the vicinity of the blazar and additional soft X-ray absorption beyond what can be attributed to the Milky Way. RGB J0710+590 and W Comae both lack a significant level of CO and do not require additional absorption for the description of the soft X-ray emission as observed by Swift XRT. 1ES 1959+650, on the other hand, shows a significant level of CO in the vicinity of the blazar and requires additional absorption to describe the soft X-ray emission. The positive detection of CO in the vicinity of 1ES 1959+650 is used as motivation to apply a mirrored emission scenario to broadband variability data. Limits on the redshifts of the two VHE blazars 3C 66A and PKS 1424+240 are derived from HST/COS observations of intervening Lyman absorption. These observations show 3C 66A to reside at a redshift below the tentative z = 0.444 at 99.9% confidence and reveal PKS 1424+240 to be the most distant VHE-detected blazar thus far. The redshift information is paired with VERITAS and Fermi Large Area Telescope gamma-ray observations to probe the density of the extragalactic background light and correct the observed gamma-ray spectra to the intrinsically

  12. Study of Low Energy Electron Inelastic Scattering Mechanisms Using Spin Sensitive Techniques

    NASA Astrophysics Data System (ADS)

    Hsu, Hongbing

    1995-01-01

    Spin sensitive electron spectroscopies were used to study low energy electron inelastic scattering from metal surfaces and thin films. In these experiments, a beam of spin polarized electrons from a GaAs source is directed on the sample surface, and the spin polarization and intensity are measured as a function of energy loss and scattering angle by a Mott electron polarimeter coupled with a concentric hemispherical energy analyzer. Systematic studies of the angular dependence of inelastically scattered electrons were conducted on a Cu(100) surface, and Mo/Cu(100), non-magnetized Fe/Cu(100), and Co/Cu(100) films. The polarization and intensity of scattered electrons were measured as function of energy loss and scattering angle. Further studies were also conducted on Ag(100) surface and amorphous Cu/Ag(100) films. From the experimental results, the angular distributions of dipole and impact scattered electrons can be determined individually and both are found to peak in the specular scattering direction. Preliminary studies were conducted on magnetized Co/Cu(100) films. The spin dependent scattering intensity asymmetry was measured, with a clearly observable peak at energy loss of ~1 eV, which coincides with the band splitting. The polarizations of secondary electrons produced by an unpolarized primary beam were also measured. The polarizations can be related to the band polarization of magnetized cobalt films.

  13. Energy-band structure and intrinsic coherent properties in two weakly linked Bose-Einstein condensates

    NASA Astrophysics Data System (ADS)

    Li, Wei-Dong; Zhang, Yunbo; Liang, J.-Q.

    2003-06-01

    The energy-band structure and energy splitting due to quantum tunneling in two weakly linked Bose-Einstein condensates were calculated by using the instanton method. The intrinsic coherent properties of Bose-Josephson junction (BJJ) were investigated in terms of energy splitting. For EC/EJ≪1, the energy splitting is small and the system is globally phase coherent. In the opposite limit, EC/EJ≫1, the energy splitting is large and the system becomes phase dissipated. Our results suggest that one should investigate the coherence phenomena of BJJ in proper condition such as EC/EJ˜1.

  14. Strategic Energy Management Plan for the Santa Ynez Band of Chumash Indians

    SciTech Connect

    Davenport, Lars; Smythe, Louisa; Sarquilla, Lindsey; Ferguson, Kelly

    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 costs 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

  15. Low Energy Electron Scattering from Fuels

    NASA Astrophysics Data System (ADS)

    Lopes, M. C. A.; Silva, D. G. M.; Bettega, M. H. F.; da Costa, R. F.; Lima, M. A. P.; Khakoo, M. A.; Winstead, C.; McKoy, V.

    2012-11-01

    In order to understand and optimize processes occurring during the ignition of plasma and its consequences in post-discharge for an internal combustion engine, especially considering the spark plug, we have produced in this work some basic information necessary to modeling spark ignition in alcohol- fuelled engines. Total cross sections of electron scattering by methanol and ethanol molecules in the energy range from 60 to 500 eV are reported, using the linear transmission method based on the Beer-Lambert law to first approximation. Aditionally to that, measurements and calculations of differential cross sections for elastic low-energy (rotationally unresolved) electron scattering were also discussed, for impact energies of 1, 2, 5, 10, 15, 20, 30, 50, and 100 eV and for scattering angles of 5°-130°. The measurements were obtained using the relative flow method with an aperture source, and calculations using two different implementations of the Schwinger multichannel method, one that takes all electrons into account and is adapted for parallel computers, and another that uses pseudopotentials and considers only the valence electrons.

  16. Speeding up DFT: A faster method for integrating band energy in SCF cycles

    NASA Astrophysics Data System (ADS)

    Burbidge, Matthew M.; Jorgensen, Jeremy J.; Rosenbrock, Conrad W.; Thomas, Derek C.; Hess, Bret C.; Forcade, Rodney W.; Curtarolo, Stefano; Hart, Gus L. W.

    2015-03-01

    Typically in SCF cycles, a ``rectangle rule'' is used on uniformly spaced points (Monk Pack meshes)1 to integrate the band energy. The use of rectangles is motivated by their fast convergence when used on the fully occupied bands of semiconductors. Unfortunately integration with rectangles is extremely inefficient for metals. This motivates the use of gauss quadrature (or other higher order methods) for integrating the band energy. As we show, however, even in the case of semiconductors where the rectangle convergence is extremely efficient, higher order methods are still more efficient. The savings in semiconductors alone are sufficient to motivate the implementation of a higher order method in current DFT codes. Even though higher order quadrature methods were discussed immediately following the original Monkhorst and Pack1 paper, we revisit the issue in light of modern DFT calculations. MMB acknowledges support by NSF (DMR-0908753). JJJ, CWR, DCT, RWF, SC, GLWH was supported by ONR (MURI N00014-13-1-0635).

  17. Kinetics of band bending and electron affinity at GaAs(001) surface with nonequilibrium cesium overlayers

    SciTech Connect

    Zhuravlev, A. G.; Savchenko, M. L.; Paulish, A. G.; Alperovich, V. L.; Scheibler, H. E.; Jaroshevich, A. S.

    2013-12-04

    The dosage dependences of surface band bending and effective electron affinity under cesium deposition on the Ga-rich GaAs(001) surface, along with the relaxation of these electronic properties after switching off the Cs source are experimentally studied by means of modified photoreflectance spectroscopy and photoemission quantum yield spectroscopy. At small Cs coverages, below half of a monolayer, additional features in the dosage dependence and subsequent downward relaxation of the photoemission current are determined by the variations of band bending. At coverages above half of a monolayer the upward relaxation of the photocurrent is caused supposedly by the decrease of the electron affinity due to restructuring in the nonequilibrium cesium overlayer.

  18. Electronic bands and excited states of III-V semiconductor polytypes with screened-exchange density functional calculations

    SciTech Connect

    Akiyama, Toru; Nakamura, Kohji; Ito, Tomonori; Freeman, Arthur J.

    2014-03-31

    The electronic band structures and excited states of III-V semiconductors such as GaP, AlP, AlAs, and AlSb for various polytypes are determined employing the screened-exchange density functional calculations implemented in the full-potential linearized augmented plane-wave methods. We demonstrate that GaP and AlSb in the wurtzite (WZ) structure have direct gap while III-V semiconductors in the zinc blende, 4H, and 6H structures considered in this study exhibit an indirect gap. Furthermore, we find that inclusion of Al atoms less than 17% and 83% in the hexagonal Al{sub x}Ga{sub 1−x}P and Al{sub x}Ga{sub 1−x}As alloys, respectively, leads to a direct transition with a gap energy of ∼2.3 eV. The feasibility of III-V semiconductors with a direct gap in WZ structure offers a possible crystal structure engineering to tune the optical properties of semiconductor materials.

  19. Electronic bands and excited states of III-V semiconductor polytypes with screened-exchange density functional calculations

    NASA Astrophysics Data System (ADS)

    Akiyama, Toru; Nakamura, Kohji; Ito, Tomonori; Freeman, Arthur J.

    2014-03-01

    The electronic band structures and excited states of III-V semiconductors such as GaP, AlP, AlAs, and AlSb for various polytypes are determined employing the screened-exchange density functional calculations implemented in the full-potential linearized augmented plane-wave methods. We demonstrate that GaP and AlSb in the wurtzite (WZ) structure have direct gap while III-V semiconductors in the zinc blende, 4H, and 6H structures considered in this study exhibit an indirect gap. Furthermore, we find that inclusion of Al atoms less than 17% and 83% in the hexagonal AlxGa1-xP and AlxGa1-xAs alloys, respectively, leads to a direct transition with a gap energy of ˜2.3 eV. The feasibility of III-V semiconductors with a direct gap in WZ structure offers a possible crystal structure engineering to tune the optical properties of semiconductor materials.

  20. Effect of band structure on the hot-electron transfer over Au photosensitized brookite TiO2.

    PubMed

    Zhao, Ming; Xu, Hua; Ouyang, Shuxin; Li, Dewang; Meng, Xianguang; Ye, Jinhua

    2016-02-01

    Au photosensitization can endow TiO2 visible-light-driven photocatalytic properties. Herein, via facet-optimized brookite TiO2 with tunable electronic band structures as the substrate, we found that intense visible light excitation of Au will result in the accumulation of hot-electrons, which will negatively shift the EF of Au and lower the Schottky barrier, thus ensuring their consecutive injections into the CB of TiO2; in this case, hot-electrons with more reduction potential will lead to superior photocatalytic activity. PMID:26784860

  1. Energy band alignment in chalcogenide thin film solar cells from photoelectron spectroscopy.

    PubMed

    Klein, Andreas

    2015-04-10

    Energy band alignment plays an important role in thin film solar cells. This article presents an overview of the energy band alignment in chalcogenide thin film solar cells with a particular focus on the commercially available material systems CdTe and Cu(In,Ga)Se2. Experimental results from two decades of photoelectron spectroscopy experiments are compared with density functional theory calculations taken from literature. It is found that the experimentally determined energy band alignment is in good agreement with theoretical predictions for many interfaces. These alignments, in particular the theoretically predicted alignments, can therefore be considered as the intrinsic or natural alignments for a given material combination. The good agreement between experiment and theory enables a detailed discussion of the interfacial composition of Cu(In,Ga)Se2/CdS interfaces in terms of the contribution of ordered vacancy compounds to the alignment of the energy bands. It is furthermore shown that the most important interfaces in chalcogenide thin film solar cells, those between Cu(In,Ga)Se2 and CdS and between CdS and CdTe are quite insensitive to the processing of the layers. There are plenty of examples where a significant deviation between experimentally-determined band alignment and theoretical predictions are evident. In such cases a variation of band alignment of sometimes more than 1 eV depending on interface preparation can be obtained. This variation can lead to a significant deterioration of device properties. It is suggested that these modifications are related to the presence of high defect concentrations in the materials forming the contact. The particular defect chemistry of chalcogenide semiconductors, which is related to the ionicity of the chemical bond in these materials and which can be beneficial for material and device properties, can therefore cause significant device limitations, as e.g. in the case of the CuInS2 thin film solar cells or for new

  2. High Energy Electron Detectors on Sphinx

    NASA Astrophysics Data System (ADS)

    Thompson, J. R.; Porte, A.; Zucchini, F.; Calamy, H.; Auriel, G.; Coleman, P. L.; Bayol, F.; Lalle, B.; Krishnan, M.; Wilson, K.

    2008-11-01

    Z-pinch plasma radiation sources are used to dose test objects with K-shell (˜1-4keV) x-rays. The implosion physics can produce high energy electrons (> 50keV), which could distort interpretation of the soft x-ray effects. We describe the design and implementation of a diagnostic suite to characterize the electron environment of Al wire and Ar gas puff z-pinches on Sphinx. The design used ITS calculations to model detector response to both soft x-rays and electrons and help set upper bounds to the spurious electron flux. Strategies to discriminate between the known soft x-ray emission and the suspected electron flux will be discussed. H.Calamy et al, ``Use of microsecond current prepulse for dramatic improvements of wire array Z-pinch implosion,'' Phys Plasmas 15, 012701 (2008) J.A.Halbleib et al, ``ITS: the integrated TIGER series of electron/photon transport codes-Version 3.0,'' IEEE Trans on Nuclear Sci, 39, 1025 (1992)

  3. Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations

    PubMed Central

    Zhong, Hongxia; Quhe, Ruge; Wang, Yangyang; Ni, Zeyuan; Ye, Meng; Song, Zhigang; Pan, Yuanyuan; Yang, Jinbo; Yang, Li; Lei, Ming; Shi, Junjie; Lu, Jing

    2016-01-01

    Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet. We provide a comprehensive ab initio study of the interfacial properties of a series of monolayer (ML) and bilayer (BL) MoS2-metal contacts (metal = Sc, Ti, Ag, Pt, Ni, and Au). A comparison between the calculated and observed Schottky barrier heights (SBHs) suggests that many-electron effects are strongly suppressed in channel 2D MoS2 due to a charge transfer. The extensively adopted energy band calculation scheme fails to reproduce the observed SBHs in 2D MoS2-Sc interface. By contrast, an ab initio quantum transport device simulation better reproduces the observed SBH in 2D MoS2-Sc interface and highlights the importance of a higher level theoretical approach beyond the energy band calculation in the interface study. BL MoS2-metal contacts generally have a reduced SBH than ML MoS2-metal contacts due to the interlayer coupling and thus have a higher electron injection efficiency. PMID:26928583

  4. Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations

    NASA Astrophysics Data System (ADS)

    Zhong, Hongxia; Quhe, Ruge; Wang, Yangyang; Ni, Zeyuan; Ye, Meng; Song, Zhigang; Pan, Yuanyuan; Yang, Jinbo; Yang, Li; Lei, Ming; Shi, Junjie; Lu, Jing

    2016-03-01

    Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet. We provide a comprehensive ab initio study of the interfacial properties of a series of monolayer (ML) and bilayer (BL) MoS2-metal contacts (metal = Sc, Ti, Ag, Pt, Ni, and Au). A comparison between the calculated and observed Schottky barrier heights (SBHs) suggests that many-electron effects are strongly suppressed in channel 2D MoS2 due to a charge transfer. The extensively adopted energy band calculation scheme fails to reproduce the observed SBHs in 2D MoS2-Sc interface. By contrast, an ab initio quantum transport device simulation better reproduces the observed SBH in 2D MoS2-Sc interface and highlights the importance of a higher level theoretical approach beyond the energy band calculation in the interface study. BL MoS2-metal contacts generally have a reduced SBH than ML MoS2-metal contacts due to the interlayer coupling and thus have a higher electron injection efficiency.

  5. Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations.

    PubMed

    Zhong, Hongxia; Quhe, Ruge; Wang, Yangyang; Ni, Zeyuan; Ye, Meng; Song, Zhigang; Pan, Yuanyuan; Yang, Jinbo; Yang, Li; Lei, Ming; Shi, Junjie; Lu, Jing

    2016-01-01

    Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet. We provide a comprehensive ab initio study of the interfacial properties of a series of monolayer (ML) and bilayer (BL) MoS2-metal contacts (metal = Sc, Ti, Ag, Pt, Ni, and Au). A comparison between the calculated and observed Schottky barrier heights (SBHs) suggests that many-electron effects are strongly suppressed in channel 2D MoS2 due to a charge transfer. The extensively adopted energy band calculation scheme fails to reproduce the observed SBHs in 2D MoS2-Sc interface. By contrast, an ab initio quantum transport device simulation better reproduces the observed SBH in 2D MoS2-Sc interface and highlights the importance of a higher level theoretical approach beyond the energy band calculation in the interface study. BL MoS2-metal contacts generally have a reduced SBH than ML MoS2-metal contacts due to the interlayer coupling and thus have a higher electron injection efficiency. PMID:26928583

  6. Energy bands of atomic monolayers of various materials: Possibility of energy gap engineering

    NASA Astrophysics Data System (ADS)

    Suzuki, Tatsuo; Yokomizo, Yushi

    2010-09-01

    The mobility of graphene is very high because the quantum Hall effects can be observed even at room temperature. Graphene has the potential of the material for novel devices because of this high mobility. But the energy gap of graphene is zero, so graphene cannot be applied to semiconductor devices such as transistors, LEDs, etc. In order to control the energy gaps, we propose atomic monolayers which consist of various materials besides carbon atoms. To examine the energy dispersions of atomic monolayers of various materials, we calculated the electronic states of these atomic monolayers using density functional theory with structural optimizations. The quantum chemical calculation software Gaussian 03 was used under periodic boundary conditions. The calculation method is LSDA/6-311G(d,p), B3LYP/6-31G(d), or B3LYP/6-311G(d,p). The calculated materials are C (graphene), Si (silicene), Ge, SiC, GeC, GeSi, BN, BP, BAs, AlP, AlAs, GaP, and GaAs. These atomic monolayers can exist in the flat honeycomb shapes. The energy gaps of these atomic monolayers take various values. Ge is a semimetal; AlP, AlAs, GaP, and GaAs are indirect semiconductors; and others are direct semiconductors. We also calculated the change of energy dispersions accompanied by the substitution of the atoms. Our results suggest that the substitution of impurity atoms for monolayer materials can control the energy gaps of the atomic monolayers. We conclude that atomic monolayers of various materials have the potential for novel devices.

  7. A compact ultra wideband antenna with WiMax band rejection for energy scavenging

    NASA Astrophysics Data System (ADS)

    Jalil, Y. E.; Kasi, B.; Chakrabarty, C. K.

    2013-06-01

    Radio Frequency (RF) energy harvesting has been rapidly advancing as a promising alternative to existing energy scavenging system. A well designed broadband antenna such as ultra-wideband (UWB) antenna can be used as one of the major components in an RF energy scavenging system. This paper presents a compact UWB antenna showing good impedance matching over a bandwidth of 2.8 to 11 GHz, suiTable for broadband RF energy scavenging. Nevertheless, the antenna usage in wireless communication has a limitation due to the problem of interference between UWB system and other narrowband systems. Thus, the proposed antenna is successfully designed with a single band-notched at the targeted WiMAX operating band of 3.3 to 3.6 GHz.

  8. Free electrons and ionic liquids: study of excited states by means of electron-energy loss spectroscopy and the density functional theory multireference configuration interaction method.

    PubMed

    Regeta, Khrystyna; Bannwarth, Christoph; Grimme, Stefan; Allan, Michael

    2015-06-28

    The technique of low energy (0-30 eV) electron impact spectroscopy, originally developed for gas phase molecules, is applied to room temperature ionic liquids (IL). Electron energy loss (EEL) spectra recorded near threshold, by collecting 0-2 eV electrons, are largely continuous, assigned to excitation of a quasi-continuum of high overtones and combination vibrations of low-frequency modes. EEL spectra recorded by collecting 10 eV electrons show predominantly discrete vibrational and electronic bands. The vibrational energy-loss spectra correspond well to IR spectra except for a broadening (∼0.04 eV) caused by the liquid surroundings, and enhanced overtone activity indicating a contribution from resonant excitation mechanism. The spectra of four representative ILs were recorded in the energy range of electronic excitations and compared to density functional theory multireference configuration interaction (DFT/MRCI) calculations, with good agreement. The spectra up to about 8 eV are dominated by π-π* transitions of the aromatic cations. The lowest bands were identified as triplet states. The spectral region 2-8 eV was empty in the case of a cation without π orbitals. The EEL spectrum of a saturated solution of methylene green in an IL band showed the methylene green EEL band at 2 eV, indicating that ILs may be used as a host to study nonvolatile compounds by this technique in the future. PMID:26018044

  9. Electronic band structure of LiInSe2: A first-principles study using the Tran-Blaha density functional and GW approximation

    NASA Astrophysics Data System (ADS)

    Kosobutsky, A. V.; Basalaev, Yu. M.

    2014-12-01

    Using first-principles theoretical techniques within density functional theory and many-body perturbation theory we investigated the structural and electronic properties of two LiInSe2 crystal modifications, orthorhombic (β-NaFeO2-type) and tetragonal (CuFeS2-type), focusing on the interband transitions and band gaps. It is found that the Tran-Blaha (TB09) functional predicts LiInSe2 to be a direct-gap semiconductor with a significantly larger band gap as compared with that from common local-density and gradient-corrected functionals. The most accurate values of the fundamental energy gaps are calculated within quasiparticle GW approximation and found to be 2.95 eV for the orthorhombic phase and 2.85 eV for the tetragonal one, with equal pressure coefficients of 63 meV/GPa. Our theoretical results eliminate the uncertainty in the band gap of LiInSe2. Moreover, the data obtained define the upper limit of the band gap of solid solutions (Cu,Li)InSe2 and (Ag,Li)InSe2, which can be of interest for applications in optoelectronics.

  10. Energy Transformation in Molecular Electronic Systems

    SciTech Connect

    Kasha, Michael

    1999-05-17

    This laboratory has developed many new ideas and methods in the electronic spectroscopy of molecules. This report covers the contract period 1993-1995. A number of the projects were completed in 1996, and those papers are included in the report. The DOE contract was terminated at the end of 1995 owing to a reorganizational change eliminating nationally the projects under the Office of Health and Environmental Research, U. S. Department of Energy.

  11. Band Theory for the Electronic and Magnetic Properties of VO2 Phases

    NASA Astrophysics Data System (ADS)

    Shen, Xiao; Xu, Sheng; Hallman, Kent; Haglund, Richard; Pantelides, Sokrates

    VO2 is widely studied for the insulator-metal transition between the monoclinic M1 (insulator) and rutile R (metal) phases. Recent experiments show that in addition to the M1 and R phases, VO2 has a rich phase diagram including a recently identified metallic monoclinic phase, making the material particularly intriguing. The origin of the band gap in the insulating phase of VO2 has been a subject of debate. It was suggested that the insulating phase cannot be described by band theory and thus strong correlations must be invoked. However, recent band calculations using density functional theory (DFT) with a hybrid functional and standard pseudopotentials correctly obtains a band gap for the M1 insulating phase. Subsequent calculations, however, found that the magnetic properties of VO2 phases are not correctly described by such calculations. Here we present DFT calculations using a tuned hybrid functional and hard pseudopotentials that reproduce both the band gaps and the magnetic properties of the known VO2 phases. Thus, it is appropriate to use band theory to describe VO2 phases without invoking strong correlations. Furthermore, using the band theory treatment, we identify a candidate for the metallic monoclinic phase. Doe DE-FG02-09ER46554, NSF EECS-1509740.

  12. Low-energy-electron transmission in solid krypton and xenon films

    NASA Astrophysics Data System (ADS)

    Steinberger, I. T.; Bass, A. D.; Shechter, R.; Sanche, L.

    1993-09-01

    Low-energy-electron-transmission (LEET) spectra of krypton and xenon films deposited on a platinum substrate exhibit a peak at an energy somewhat below the center of the respective Γ3/2n=1 exciton band. The peaks were systematically studied as a function of the film thickness. They were attributed to a process in which an electron loses a large part of its energy by creating a Γ3/2n=1 exciton and consequently ends up in the conduction band of the rare-gas solid beneath the vacuum level. A simple model was formulated, taking into account the shape of the optical-absorption band and the image forces at the sample boundaries. Fitting the position, width, and height of the experimentally observed peaks in the thickest films (~100 monolayers or more) lead to the determination of the conduction-band energy V0 and exciton band parameters in good agreement with the results of photoelectric and optical-absorption experiments. However, for thinner films the LEET peaks were much broader than predicted by theory. The possible reasons for this behavior are discussed in brief.

  13. Mn Doping Effects on the Electronic Band Structure of PbS Quantum Dot Thin Films: A Scanning Tunneling Microscopy Analysis

    NASA Astrophysics Data System (ADS)

    Yost, Andrew J.; Rimal, Gaurab; Tang, Jinke; Chien, Teyu

    A thorough understanding of the phenomena associated with doping of transition metals in semiconductors is important for the development of semiconducting electronic technologies such as semiconducting quantum dot sensitized solar cells (QDSSC). Manganese doping is of particular interest in a PbS QD as it is potentially capable of increasing overall QDSSC performance. Here we present scanning tunneling microscopy and spectroscopy studies about the effects of Manganese doping on the energy band structures of PbS semiconducting QD thin films, grown using pulsed laser deposition. As a result of Manganese doping in the PbS QD thin films, a widening of the electronic band gap was observed, which is responsible for the observed increase in resistivity. Furthermore, a loss of long range periodicity observed by XRD, upon incorporation of Manganese, indicates that the Manganese dopants also induce a large amount of grain boundaries. This work was supported by the following: U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering, DEFG02-10ER46728 and the National Science Foundation Grant #0948027.

  14. Orbital Magnetism of Bloch Electrons: II. Application to Single-Band Models and Corrections to Landau-Peierls Susceptibility

    NASA Astrophysics Data System (ADS)

    Ogata, Masao

    2016-06-01

    Orbital susceptibility for Bloch electrons is calculated for the first time up to the first order with respect to overlap integrals between the neighboring atomic orbitals, assuming single-band models. A general and rigorous theory of orbital susceptibility developed in the preceding paper is applied to single-band models in two-dimensional square and triangular lattices. In addition to the Landau-Peierls orbital susceptibility, it is found that there are comparable contributions from the Fermi surface and from the occupied states in the partially filled band called intraband atomic diamagnetism. This result means that the Peierls phase used in tight-binding models is insufficient as the effect of magnetic field.

  15. Feasibility of producing a short, high energy s-band linear accelerator using a klystron power source

    SciTech Connect

    Baillie, Devin; Aubin, J. St.; Fallone, B. G.; Steciw, S.

    2013-04-15

    Purpose: 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. Methods: 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. Results: 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 d{sub max} is at 2.15 cm for a 10 Multiplication-Sign 10 cm{sup 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. Conclusions: 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.

  16. Conformation-specific Raman bands and electronic conjugation in substituted thioanisoles.

    PubMed

    Yamakita, Yoshihiro; Okazaki, Tomohiro; Ohno, Koichi

    2008-11-27

    Nonresonant Raman spectra and conformational stability are studied for thioanisole (TA) and substituted analogues [4-XTA, X = NO(2) (1), CN (2), H (3), CH(3) (4), and NH(2) (5)] at the 4-position. The ring-substituent (SCH(3)) vibrational modes of out-of-plane bending and torsional types are calculated to have strong Raman scattering activities only for the vertical conformers. Agreement between observed and calculated Raman spectra is analyzed numerically. The conformational stability of the SCH(3) rotation changes systematically to the electron-withdrawing character of the substituents. The rotational barrier is calculated satisfactorily by B3LYP/6-31++G(d,p) calculations, whereas the second- to fourth-order Møller-Presset perturbation theory and coupled-cluster with single- and double-excitation calculations tend to overestimate conformational energy barriers with respect to coplanar forms. The coplanar form is obtained for 1 and 2, whereas the vertical conformer is favorable for 4 and 5. The origin of the conformational energy difference, DeltaE, is demonstrated on the basis of canonical molecular orbitals and natural bond orbitals (NBOs) of the ground state. The natural bond orbital interaction between a nonbonding n(S) orbital of the S atom and a pi orbital of the benzene ring is shown to stabilize the coplanar form predominantly. A linear relationship is obtained between the energy of the highest occupied molecular orbitals and DeltaE. The n(S)-pi interaction energy, E(2), based on the NBO representation and the Hammet constants also change linearly with respect to DeltaE. PMID:18980363

  17. Tensile-strain effect of inducing the indirect-to-direct band-gap transition and reducing the band-gap energy of Ge

    SciTech Connect

    Inaoka, Takeshi Furukawa, Takuro; Toma, Ryo; Yanagisawa, Susumu

    2015-09-14

    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 operates 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.

  18. Effect of spin-orbit interaction on the electronic structure of indium-antimonide d bands

    SciTech Connect

    Sobolev, V. V. Perevoshchikov, D. A.

    2015-05-15

    The bands and densities of states of d bands in indium antimonide (InSb) are determined taking into account and disregarding the spin-orbit interaction. It is established that taking into account the effect of spin-orbit interaction results also in a substantial change in the dispersion of the obtained bands instead of only in the doublet splitting of the band of core d levels at ∼(0.79–0.86) eV. It is established that it is indium 4d states with e{sub g} and t{sub 2g} symmetry that give the main contribution to the density of states. The calculations are carried out by the LAPW method with the exchange-correlation potential in the generalized gradient approximation (LAPW + GGA)

  19. Further improvements in program to calculate electronic properties of narrow band gap materials

    NASA Technical Reports Server (NTRS)

    Patterson, James D.

    1991-01-01

    Research into the properties of narrow band gap materials during the period 15 Jun. to 15 Dec. 1991 is discussed. Abstracts and bibliographies from papers presented during this period are reported. Graphs are provided.

  20. Work function contrast and energy band modulation between amorphous and crystalline Ge2Sb2Te5 films

    NASA Astrophysics Data System (ADS)

    Tong, H.; Yang, Z.; Yu, N. N.; Zhou, L. J.; Miao, X. S.

    2015-08-01

    The work function (WF) is of crucial importance to dominate the carrier transport properties of the Ge-Sb-Te based interfaces. In this letter, the electrostatic force microscopy is proposed to extract the WF of Ge2Sb2Te5 (GST) films with high spatial and energy resolution. The measured WF of as-deposited amorphous GST is 5.34 eV and decreases drastically after the amorphous GST is crystallized by annealing or laser illumination. A 512 × 512 array 2D-WF map is designed to study the WF spatial distribution and shows a good consistency. The WF contrast between a-GST and c-GST is ascribed to band modulation, especially the modification of electron affinity including the contribution of charges or dipoles. Then, the band alignments of GST/n-Si heterostructures are obtained based on the Anderson's rule. Due to the band modulation, the I-V characteristics of a-GST/Si heterojunction and c-GST/Si heterojunction are very different from each other. The quantitative relationship is calculated by solving the Poisson's equation, which agrees well with the I-V measurements. Our findings not only suggest a way to further understand the electrical transport properties of Ge-Sb-Te based interfaces but also provide a non-touch method to distinguish crystalline area from amorphous matrix with high spatial resolution.

  1. Energy transfer from Rhodamine-B to Oxazine-170 in the presence of photonic stop band

    NASA Astrophysics Data System (ADS)

    Kedia, Sunita; Sinha, Sucharita

    2015-03-01

    Photonic crystals can effectively suppress spontaneous emission of embedded emitter in the direction were photonic stop band overlaps emission band of emitter. This property of PhC has been successfully exploited to enhance energy transfer from a donor Rhodamine-B dye to an acceptor Oxazine-170 dye by inhibiting the fluorescence emission of donor in a controlled manner. Self-assembled PhC were synthesized using RhB dye doped polystyrene microspheres subsequently infiltrated with O-170 dye molecules dissolved in ethanol. An angle dependent enhancement of emission intensity of acceptor via energy transfer in photonic crystal environment was observed. These results were compared with observations made on a dye mixture solution of the same two dyes. Restricted number of available modes in photonic crystal inhibited de-excitation of donor thereby enabling efficient transfer of energy from excited donor to acceptor dye molecules.

  2. 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 RLiLi = 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.

  3. Band offsets of n-type electron-selective contacts on cuprous oxide (Cu2O) for photovoltaics

    NASA Astrophysics Data System (ADS)

    Brandt, Riley E.; Young, Matthew; Park, Helen Hejin; Dameron, Arrelaine; Chua, Danny; Lee, Yun Seog; Teeter, Glenn; Gordon, Roy G.; Buonassisi, Tonio

    2014-12-01

    The development of cuprous oxide (Cu2O) photovoltaics (PVs) is limited by low device open-circuit voltages. A strong contributing factor to this underperformance is the conduction-band offset between Cu2O and its n-type heterojunction partner or electron-selective contact. In the present work, a broad range of possible n-type materials is surveyed, including ZnO, ZnS, Zn(O,S), (Mg,Zn)O, TiO2, CdS, and Ga2O3. Band offsets are determined through X-ray photoelectron spectroscopy and optical bandgap measurements. A majority of these materials is identified as having a negative conduction-band offset with respect to Cu2O; the detrimental impact of this on open-circuit voltage (VOC) is evaluated through 1-D device simulation. These results suggest that doping density of the n-type material is important as well, and that a poorly optimized heterojunction can easily mask changes in bulk minority carrier lifetime. Promising heterojunction candidates identified here include Zn(O,S) with [S]/[Zn] ratios >70%, and Ga2O3, which both demonstrate slightly positive conduction-band offsets and high VOC potential. This experimental protocol and modeling may be generalized to evaluate the efficiency potential of candidate heterojunction partners for other PV absorbers, and the materials identified herein may be promising for other absorbers with low electron affinities.

  4. 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.

  5. Origin of the kink in the band dispersion of the ferromagnetic perovskite SrRuO3: Electron-phonon coupling

    NASA Astrophysics Data System (ADS)

    Yang, H. F.; Liu, Z. T.; Fan, C. C.; Yao, Q.; Xiang, P.; Zhang, K. L.; Li, M. Y.; Li, H.; Liu, J. S.; Shen, D. W.; Jiang, M. H.

    2016-03-01

    Perovskite SrRuO3, a prototypical conductive ferromagnetic oxide, exhibits a kink in its band dispersion signaling the unusual electron dynamics therein. However, the origin of this kink remains elusive. By taking advantage of the combo of reactive molecular beam epitaxy and in situ angle-resolved photoemission spectroscopy, we systematically studied the evolution of the low-energy electronic structure of SrRuO3 films with thickness thinning down to a nearly two-dimensional limit in a well-controlled way. The kink structure persists even in the four-unit-cell-thick film. Moreover, through quantitative self-energy analysis, we observed the negligible thickness dependence of the binding energy of the kink, which is in sharp contrast to the downward trend of the Curie temperature with reducing the film thickness. Together with previously reported transport and Raman studies, this finding suggests that the kink of perovskite SrRuO3 should originate from the electron-phonon coupling rather than magnetic collective modes, and the in-plane phonons may play a dominant role. Considering such a kink structure of SrRuO3 is similar to those of many other correlated oxides, we suggest the possible ubiquity of the coupling of electrons to oxygen-related phonons in correlated oxides.

  6. Electronic energy transfer: Localized operator partitioning of electronic energy in composite quantum 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.

  7. Search for two-{gamma} sum-energy peaks in the decay out of superdeformed bands

    SciTech Connect

    Blumenthal, D.; Khoo, T.L.; Lauritsen, T.

    1995-08-01

    The spectrum of {gamma}rays decaying out of the superdeformed (SD) band in {sup 192}Hg has a quasicontinuous distribution. Whereas methods to construct level schemes from discrete lines in coincidence spectra are well established, new techniques must still be developed to extract information from coincidences involving quasicontinuous {gamma}rays. From an experiment using Eurogam, we obtained impressively clean 1- and 2-dimensional {gamma} spectra from pairwise or single gates, respectively, on the transitions of the SD band in {sup 192}Hg. We investigated methods to exploit the 2-dimensional quasicontinuum spectra coincident with the SD band to determine the excitation energy of the SD band above the normal yrast line. No strong peaks were observed in the 2-{gamma} sum spectra; only candidates of peaks at a 2-3 {sigma} level were found. This suggests that 2-{gamma} decay is not the dominant decay branch out of SD bands, consistent with the observed multiplicity of 3.2. We shall next search for peaks in sum-spectra of 3 {gamma}s.

  8. Fundamentals of high energy electron beam generation

    NASA Astrophysics Data System (ADS)

    Turman, B. N.; Mazarakis, M. G.; Neau, E. L.

    High energy electron beam accelerator technology has been developed over the past three decades in response to military and energy-related requirements for weapons simulators, directed-energy weapons, and inertially-confined fusion. These applications required high instantaneous power, large beam energy, high accelerated particle energy, and high current. These accelerators are generally referred to as 'pulsed power' devices, and are typified by accelerating potential of millions of volts (MV), beam current in thousands of amperes (KA), pulse duration of tens to hundreds of nanoseconds, kilojoules of beam energy, and instantaneous power of gigawatts to teffawatts (10(exp 9) to 10(exp 12) watts). Much of the early development work was directed toward single pulse machines, but recent work has extended these pulsed power devices to continuously repetitive applications. These relativistic beams penetrate deeply into materials, with stopping range on the order of a centimeter. Such high instantaneous power deposited in depth offers possibilities for new material fabrication and processing capabilities that can only now be explored. Fundamental techniques of pulse compression, high voltage requirements, beam generation and transport under space-charge-dominated conditions will be discussed in this paper.

  9. Effect of Strong Correlations on the High Energy Anomaly in Hole- and Electron-Doped High-Tc Superconductors

    SciTech Connect

    Moritz, B.; Schmitt, F.; Meevasana, W.; Johnston, S.; Motoyama, E.M.; Greven, M.; Lu, D.H.; Kim, C.; Scalettar, R.T.; Shen, Z.-X.; Devereaux, T.P.; /SLAC, SIMES

    2010-02-15

    Recently, angle-resolved photoemission spectroscopy (ARPES) 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). This paper demonstrates, using a combination of new ARPES measurements and quantum Monte Carlo simulations, that the HEA is not simply the byproduct of matrix element effects, but rather represents a cross-over from a quasi-particle band at low binding energies near the Fermi level to valence bands at higher binding energy, assumed to be of strong oxygen character, in both hole- and electron-doped cuprates. While photoemission matrix elements clearly play a role in changing the aesthetic appearance of the band dispersion, i.e. the 'waterfall'-like behavior, they provide an inadequate description for the physics that underlies the strong band renormalization giving rise to the HEA. 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 both hole and electron doping in a correlated material and provides a unifying description of the HEA across both sides of the cuprate phase diagram.

  10. Operation of an ungated diamond field-emission array cathode in a L-band radiofrequency electron source

    SciTech Connect

    Piot, P.; Brau, C. A.; Gabella, W. E.; Ivanov, B.; Mendenhall, M. H.; Choi, B. K.; Blomberg, B.; Mihalcea, D.; Panuganti, H.; Jarvis, J.; Prieto, P.; Reid, J.

    2014-06-30

    We report on the operation of a field-emitter-array cathode in a conventional L-band radio-frequency electron source. The cathode consisted of an array of ∼10{sup 6} diamond tips on pyramids. Maximum current on the order of 15 mA was reached and the cathode did not show appreciable signs of fatigue after weeks of operation. The measured Fowler-Nordheim characteristics, transverse beam density, and current stability are discussed.

  11. Propagation of low energy solar electrons

    NASA Technical Reports Server (NTRS)

    Anderson, K. A.; Mcfadden, J. P.; Lin, R. P.

    1981-01-01

    Two events are reported in which 2-10 keV electrons of solar energy have undergone significant adiabatic mirroring and pitch angle scattering in large scale magnetic structures in the interplanetary medium within a distance of about 0.5 AU from the earth. Electrons of 3 keV, typical of the energies measured, have a speed of about one-tenth of the speed of light, so that their travel time from the sun at 0 deg pitch angle would be about 100 minutes. Their cyclotron radius is about 20 km for a pitch angle of 30 deg, and a field of magnitude of 5 nT, and the cyclotron period is about 7.1 milliseconds. The electrons are scattered by spatial variations in the interplanetary magnetic field. When the spatial variations are convected past a stationary spacecraft by a 500 km/sec solar wind, they are seen as temporal fluctuations at a frequency of about 3 Hz.

  12. Time-Resolved IR-Absorption Spectroscopy of Hot-Electron Dynamics in Satellite and Upper Conduction Bands in GaP

    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.

  13. Band-Selective Measurements of Electron Dynamics in VO2 UsingFemtosecond Near-Edge X-Ray Absorption

    SciTech Connect

    Cavalleri, A.; Rini, M.; Chong, H.H.W.; Fourmaux, S.; Glover,T.E.; Heimann, P.A.; Kieffer, J.C.; Schoenlein, R.W.

    2005-07-20

    We report on the first demonstration of femtosecond x-rayabsorption spectroscopy, made uniquely possible by the use of broadlytunable bending-magnet radiation from "laser-sliced" electron buncheswithin a synchrotron storage ri ng. We measure the femtosecond electronicrearrangements that occur during the photoinduced insulator-metal phasetransition in VO2. Symmetry- and element-specific x-ray absorption fromV2p and O1s core levels (near 500 eV) separately measures the fillingdynamics of differently hybridized V3d-O2p electronic bands near theFermi level.

  14. Band gap and electronic structure of cubic, rhombohedral, and orthorhombic In2O3 polymorphs: Experiment and theory

    NASA Astrophysics Data System (ADS)

    de Boer, T.; Bekheet, M. F.; Gurlo, A.; Riedel, R.; Moewes, A.

    2016-04-01

    Recent studies on In2O3 have revealed a rich phase diagram and have led to the discovery of new In2O3 polymorphs, including the synthesis and ambient recovery of Pbcn In2O3 . The electronic properties of this new phase are studied together with other better-known polymorphs (I a 3 ¯ and R 3 ¯c ) using soft x-ray absorption and emission spectroscopy, directly probing the partial density of states and transition matrix elements. Together with complementary full-potential all-electron density functional theory calculations, this allows important material parameters, such as the electronic band gap and partial density of states, to be elucidated. Excellent agreement between experiment and theory is obtained, with band gaps of 3.2 ±0.3 ,3.1 ±0.3 , and 2.9 ±0.3 eV determined for the I a 3 ¯ , R 3 ¯c , and Pbcn In2O3 polymorphs, respectively. The effective mass of carriers in Pbcn In2O3 is predicted to be 12% less than in the widely used I a 3 ¯ polymorph while having a similar effective optical band gap.

  15. Electron energy distribution in a dusty plasma: analytical approach.

    PubMed

    Denysenko, I B; Kersten, H; Azarenkov, N A

    2015-09-01

    Analytical expressions describing the electron energy distribution function (EEDF) in a dusty plasma are obtained from the homogeneous Boltzmann equation for electrons. The expressions are derived neglecting electron-electron collisions, as well as transformation of high-energy electrons into low-energy electrons at inelastic electron-atom collisions. At large electron energies, the quasiclassical approach for calculation of the EEDF is applied. For the moderate energies, we account for inelastic electron-atom collisions in the dust-free case and both inelastic electron-atom and electron-dust collisions in the dusty plasma case. Using these analytical expressions and the balance equation for dust charging, the electron energy distribution function, the effective electron temperature, the dust charge, and the dust surface potential are obtained for different dust radii and densities, as well as for different electron densities and radio-frequency (rf) field amplitudes and frequencies. The dusty plasma parameters are compared with those calculated numerically by a finite-difference method taking into account electron-electron collisions and the transformation of high-energy electrons at inelastic electron-neutral collisions. It is shown that the analytical expressions can be used for calculation of the EEDF and dusty plasma parameters at typical experimental conditions, in particular, in the positive column of a direct-current glow discharge and in the case of an rf plasma maintained by an electric field with frequency f=13.56MHz. PMID:26465570

  16. Simulation of energy-dependent electron diffusion processes in the Earth's outer radiation belt

    NASA Astrophysics Data System (ADS)

    Ma, Q.; Li, W.; Thorne, R. M.; Nishimura, Y.; Zhang, X.-J.; Reeves, G. D.; Kletzing, C. A.; Kurth, W. S.; Hospodarsky, G. B.; Henderson, M. G.; Spence, H. E.; Baker, D. N.; Blake, J. B.; Fennell, J. F.; Angelopoulos, V.

    2016-05-01

    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 diffusive 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. 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. 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.

  17. Low-Charge, Hard X-Ray Free Electron Laser Driven with an X-Band Injector and Accelerator

    SciTech Connect

    Sun, Yipeng; Adolphsen, Chris; Limborg-Deprey, Cecile; Raubenheimer, Tor; Wu, Juhao; /SLAC

    2012-04-17

    After the successful operation of the Free Electron Laser in Hamburg (FLASH) and the Linac Coherent Light Source (LCLS), soft and hard x-ray free electron lasers (FELs) are being built, designed, or proposed at many accelerator laboratories. Acceleration employing lower frequency rf cavities, ranging from L-band to C-band, is usually adopted in these designs. In the first stage bunch compression, higher-frequency harmonic rf system is employed to linearize the beam's longitudinal phase space, which is nonlinearly chirped during the lower frequency rf acceleration process. In this paper, a hard x-ray FEL design using an all X-band accelerator at 11.424 GHz (from photocathode rf gun to linac end) is presented, without the assistance of any harmonic rf linearization. It achieves LCLS-like performance at low charge using X-band linac drivers, which is more versatile, efficient, and compact than ones using S-band or C-band rf technology. It employs initially 42 microns long (rms), low-charge (10 pC) electron bunches from an X-band photoinjector. An overall bunch compression ratio of roughly 100 times is proposed in a two stage bunch compressor system. The start-to-end macroparticle 3D simulation employing several computer codes is presented in this paper, where space charge, wakefields, and incoherent and coherent synchrotron radiation effects are included. Employing an undulator with a short period of 1.5 cm, a Genesis FEL simulation shows successful lasing at a wavelength of 0.15 nm with a pulse length of 2 fs and a power saturation length as short as 20 meters, which is equivalent to LCLS low-charge mode. Its overall length of both accelerators and undulators is 180 meters (much shorter than the effective LCLS overall length of 1230 meters, including an accelerator length of 1100 meters and an undulator length of 130 meters), which makes it possible to be built in places where only limited space is available.

  18. Electronic Structures, Bonding Configurations, and Band-Gap-Opening Properties of Graphene Binding with Low-Concentration Fluorine

    PubMed Central

    Duan, Yuhua; Stinespring, Charter D; Chorpening, Benjamin

    2015-01-01

    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-2 H 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 above 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 p orbitals 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. PMID:26491645

  19. Electronic Structures, Bonding Configurations, and Band-Gap-Opening Properties of Graphene Binding with Low-Concentration Fluorine

    SciTech Connect

    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 above 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.

  20. Electronic Structures, Bonding Configurations, and Band-Gap-Opening Properties of Graphene Binding with Low-Concentration Fluorine

    DOE PAGESBeta

    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

  1. Electronic and optical properties of selected polymers studied by reflection electron energy loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Tahir, Dahlang; Tougaard, Sven

    2012-03-01

    We have determined the electronic and optical properties of six polymers: Polymethyl-methacrylate (PMMA), polyethylene (PE), polyvinyl chloride (PVC), polyester (PET), polypyrrole (PPY), and polyamide (PA6) for energy losses from 0 to 70 eV by analysis of reflection electron energy-loss spectroscopy (REELS) spectra. We found that the surface was easily damaged by the incident electron beam, in particular for energies above 500 eV. The damage results in new peaks in the bandgap region and the polymers become metallic. Great care was exerted to determine experimental conditions under which these effects are minimized. The REELS spectra were corrected for multiple inelastically scattered electrons with the QUASES-XS-REELS software to determine the effective inelastic-scattering cross sections. From these cross sections, we found that the band gaps for PMMA, PE, PVC, PET, PPY, and PA6 are 5.0 eV, 7.5 eV, 7.0 eV, 3.0 eV, 3.5 eV, and 5.1 eV, respectively. Quantitative analysis of the experimental cross sections was carried out by using the QUEELS-ɛ(k,ω)-REELS software to determine the dielectric function and optical properties. This is done by comparing the experimental REELS inelastic electron-scattering cross-section with a simulated cross section in which the only input is Im(-1/ɛ). The dielectric function is expressed as a sum of oscillators and the oscillator parameters are determined. Good agreement between the experimental and theoretical cross section is achieved for all polymers. From Im(-1/ɛ), the real and imaginary parts of ɛ (ω), the refractive index, and the extinction coefficient were determined for all polymers in the energy range ћω = 0 to 70 eV. An oscillator is clearly observed for PPY, PET, and PA6 at ˜ 6.7 eV, which corresponds to the π plasmon. This oscillator is not found for PMMA, PE, and PVC. A set of oscillators in the 20-30 eV energy range corresponding to the σ+π plasmon is found for all polymers.

  2. Hubbard models with nearly flat bands: Ground-state ferromagnetism driven by kinetic energy

    NASA Astrophysics Data System (ADS)

    Müller, Patrick; Richter, Johannes; Derzhko, Oleg

    2016-04-01

    We consider the standard repulsive Hubbard model with a flat lowest-energy band for two one-dimensional lattices (diamond chain and ladder) as well as for a two-dimensional lattice (bilayer) at half filling of the flat band. The considered models do not fall in the class of Mielke-Tasaki flat-band ferromagnets, since they do not obey the connectivity conditions. However, the ground-state ferromagnetism can emerge, if the flat band becomes dispersive. To study this kinetic-energy-driven ferromagnetism we use perturbation theory and exact diagonalization of finite lattices. We find as a typical scenario that small and moderate dispersion may lead to a ferromagnetic ground state for sufficiently large on-site Hubbard repulsion U >Uc , where Uc increases monotonically with the acquired bandwidth. However, we also observe for some specific parameter cases, that (i) ferromagnetism appears at already very small Uc, (ii) ferromagnetism does not show up at all, (iii) the critical on-site repulsion Uc is a nonmonotonic function of the bandwidth, or that (iv) a critical bandwidth is needed to open the window for ground-state ferromagnetism.

  3. Transient electron energy distribution in supported Ag nanoparticles

    NASA Astrophysics Data System (ADS)

    Merschdorf, M.; Kennerknecht, C.; Willig, K.; Pfeiffer, W.

    2002-11-01

    The electron relaxation in Ag nanoparticles supported on graphite is investigated by time-resolved multiphoton photoemission spectroscopy. The photoemission spectra map the transient electron energy distribution in the nanoparticles and reveal the internal thermalization and cooling of the electron gas. The excess energy stored in the electron gas is calculated using the free-electron model. In contrast to the behaviour of isolated nanoparticles the energy loss rate from the electron gas increases with the pump fluence. This indicates that the electron gas equilibration in Ag nanoparticles on graphite is modified by excited electron transport.

  4. Composite Transport Coefficient for Electron Thermal Energy

    NASA Astrophysics Data System (ADS)

    Coppi, B.; Daughton, W.

    1996-11-01

    A series of experiments by the Alcator C-Mod machine over a range of heating conditions (ohmic to strongly r.f. heated) has led to the construction of a composite transport coefficient for the electron thermal energy. This is represented by the difference of two terms: one corresponding to an outflow of thermal energy and the other one corresponding to an inflow. There are theoretical arguments(B. Coppi and F. Pegoraro, Phys. Fluids B) 3 p. 2582 (1991) in support of a composite transport coefficient involving the elements of a transport matrix with an inflow term related for instance to the features of the current density profile relative to those of the electron temperature. In deriving the transport coefficient D_e^th that has been used to simulate the Alcator C-Mod plasmas, we have assumed that the driving factor of the underlying modes is the plasma pressure gradient. Thus D_e^th ∝ D_e^o [β_p* - C] where β_p* = (8π p* / B_p^2), p* ≡ -r(dp/dr) is evaluated at the point of maximum pressure gradient, C ≈ 3/16 is a positive numerical coefficient and D_e^o ∝ I_p/(nT)^5/6 is basically the Coppi-Mazzucato-Gruber diffusion coefficient introduced earlier to reproduce the results of experiments with ohmic heating. Supported in part by the U.S. Department of Energy

  5. Electron energy loss spectroscopy in advanced materials

    SciTech Connect

    Zaluzec, N.J.

    1991-01-01

    The combination of a Transmission Electron Microscope (TEM) with an electron energy loss spectrometer (EELS) yields a powerful tool for the microcharacterization of materials. However, the application of this technique to advanced materials problems can only be fully appreciated when the information obtained using EELS is related to that obtained from other analytical spectroscopies. In this chapter, we briefly discuss the relative performance of X-ray, Auger and Photoelectron Spectroscopies with EELS pointing out the limitations and merits of each. This comparison is followed by examples of the application of EELS to investigations involving high {Tc} superconductors, artificial metallic superlattices, amorphous magnetic materials and the characterization of metallic hydride phases. 14 refs., 22 figs.

  6. Electronic and optical properties of the Mg2-xFexSiO4 spinel:From band insulator to Mott insulator

    NASA Astrophysics Data System (ADS)

    Tokár, Kamil; Piekarz, Przemysław; Derzsi, Mariana; Jochym, Paweł T.; Łażewski, Jan; Sternik, Małgorzata; Oleś, Andrzej M.; Parlinski, Krzysztof

    2010-11-01

    The crystal properties and electronic structure of Mg2-xFexSiO4 spinel have been studied using the density-functional theory including the local Hubbard interaction U within the generalized gradient approximation. The lattice constant depends linearly on increasing iron concentration x in agreement with the Vegard’s law. The contributions of the Fe(t2g) and Fe(eg) orbitals to the electronic density of states have been determined and their crucial role in the band-gap formation has been elucidated. We explain the decrease in the insulating gap with increasing iron concentration on the basis of the Mott-Hubbard picture of correlated insulators. Thus, it was revealed that the electronic structure of Mg2-xFexSiO4 evolves from the band insulator found in Mg2SiO4 to the Mott insulator with increasing iron concentration. We present also the absorption spectra derived from the complex dielectric tensor, which are in good qualitative agreement with the previously reported experimental data for a wide range of energies.

  7. Energy-band diagram configuration of Al2O3/oxygen-terminated p-diamond metal-oxide-semiconductor

    NASA Astrophysics Data System (ADS)

    Maréchal, A.; Aoukar, M.; Vallée, C.; Rivière, C.; Eon, D.; Pernot, J.; Gheeraert, E.

    2015-10-01

    Diamond metal-oxide-semiconductor capacitors were prepared using atomic layer deposition at 250 °C of Al2O3 on oxygen-terminated boron doped (001) diamond. Their electrical properties were investigated in terms of capacitance and current versus voltage measurements. Performing X-ray photoelectron spectroscopy based on the measured core level energies and valence band maxima, the interfacial energy band diagram configuration of the Al2O3/O-diamond is established. The band diagram alignment is concluded to be of type I with valence band offset Δ E v of 1.34 ± 0.2 eV and conduction band offset Δ E c of 0.56 ± 0.2 eV considering an Al2O3 energy band gap of 7.4 eV. The agreement with electrical measurement and the ability to perform a MOS transistor are discussed.

  8. Photodissociation of water in the first absorption band: A prototype for dissociation on a repulsive potential energy surface

    SciTech Connect

    Engel, V.; Staemmler, V.; Vander Wal, R.L.; Crim, F.F.

    1992-04-16

    The photodissociation of water in the first absorption band, H{sub 2}O(X) + {Dirac_h}{omega} {yields} H{sub 2}O(A{sup 1}B{sub 1}) {yields} H({sup 2}S) + OH({sup 2}II), is a prototype of fast and direct bond rupture in an excited electronic state. It has been investigated from several perspectives-absorption spectrum, final state distributions of the products, dissociation of vibrationally excited states, isotope effects, and emission spectroscopy. The availability of a calculated potential energy surface for the A state, including all three internal degrees of freedom, allows comparison of all experimental data with the results of rigorous quantum mechanical calculations without any fitting parameters or simplifying model assumptions. As the result of the confluence of ab initio electronic structure theory, dynamical theory, and experiment, water is probably the best studied and best understood polyatomic photodissociation system. In this article we review the joint experimental and theoretical advances which make water a unique system for studying molecular dynamics in excited electronic states. We focus our attention especially on the interrelation between the various perspectives and the correlation with the characteristic features of the upper-state potential energy surface. 80 refs., 14 figs.

  9. Investigation of crystalline and electronic band alignment properties of GaP/Ge(111) heterostructure

    SciTech Connect

    Dixit, V. K.; Kumar, Shailendra; Singh, S. D.; Khamari, S. K.; Kumar, R.; Tiwari, Pragya; Sharma, T. K.; Oak, S. M.; Phase, D. M.

    2014-03-03

    Gallium phosphide (GaP) epitaxial layer and nanostructures are grown on n-Ge(111) substrates using metal organic vapour phase epitaxy. It is confirmed by high resolution x-ray diffraction measurements that the layer is highly crystalline and oriented with the coexistence of two domains, i.e., GaP(111)A and GaP(111)B, with an angle of 60° between them due to the formation of a wurtzite monolayer at the interface. The valence band offset between GaP and Ge is 0.7 ± 0.1 eV as determined from the valence band onsets and from Kraut's method. A band alignment diagram for GaP/Ge/GeOx is also constructed which can be used to design monolithic optoelectronic integrated circuits.

  10. Improvement of the quantum confined Stark effect characteristics by means of energy band profile modulation: The case of Gaussian quantum wells

    NASA Astrophysics Data System (ADS)

    Ramírez-Morales, A.; Martínez-Orozco, J. C.; Rodríguez-Vargas, I.

    2011-11-01

    We study the quantum confined stark effect (QCSE) characteristics in Gaussian quantum wells (GQW). This special energy band profile is built varying the aluminum concentration of the AlGaAs ternary alloy in Gaussian fashion. The semi-empirical sp3s* tight-binding model including spin is used to obtain the energy Stark shifts (ESS) and the wave-function Gaussian spatial overlap (GSO) between electrons and holes for different electric field strengths, quantum well widths and aluminum concentrations. We find that both the ESS and the GSO depend parabolically with respect to the electric field strength and the quantum well width. These QCSE characteristics show an asymmetry for the electric field in the forward and reverse directions, related directly to the different band-offset of electrons and holes, being the negative electric fields (reverse direction) more suitable to reach greater ESS. Two important features are presented by this special energy band profile: (1) reductions of the ESS and (2) enhancements of the GSO of tents to hundreds with respect to parabolic and rectangular quantum wells. Even more, tailoring the quantum well width it is possible to reach GSO of thousands with respect to rectangular quantum wells. Finally, it is important to mention that similar results could be obtained in other quantum well heterostructures of materials such as nitrides, oxides (ZnO), and SiGe whenever the confinement band profiles are modulated in Gaussian form.

  11. Dependence of Electron Density on Fermi Energy in N-Type Gallium Antimonide

    PubMed Central

    Bennett, Herbert S.; Hung, Howard

    2003-01-01

    The majority electron density as a function of the Fermi energy is calculated in zinc blende, n-type GaSb for donor densities between 1016 cm−3 and 1019 cm−3. These calculations solve the charge neutrality equation self-consistently for a four-band model (three conduction sub-bands at Γ, L, and X and one equivalent valence band at Γ) of GaSb. Our calculations assume parabolic densities of states and thus do not treat the density-of-states modifications due to high concentrations of dopants, many body effects, and non-parabolicity of the bands. Even with these assumptions, the results are important for interpreting optical measurements such as Raman measurements that are proposed as a nondestructive method for wafer acceptance tests.

  12. Band anticrossing in dilute nitrides

    SciTech Connect

    Shan, W.; Yu, K.M.; Walukiewicz, W.; Wu, J.; Ager III, J.W.; Haller, E.E.

    2003-12-23

    Alloying III-V compounds with small amounts of nitrogen leads to dramatic reduction of the fundamental band-gap energy in the resulting dilute nitride alloys. The effect originates from an anti-crossing interaction between the extended conduction-band states and localized N states. The interaction splits the conduction band into two nonparabolic subbands. The downward shift of the lower conduction subband edge is responsible for the N-induced reduction of the fundamental band-gap energy. The changes in the conduction band structure result in significant increase in electron effective mass and decrease in the electron mobility, and lead to a large enhance of the maximum doping level in GaInNAs doped with group VI donors. In addition, a striking asymmetry in the electrical activation of group IV and group VI donors can be attributed to mutual passivation process through formation of the nearest neighbor group-IV donor nitrogen pairs.

  13. Quantitative operando visualization of the energy band depth profile in solar cells.

    PubMed

    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

  14. Quantitative operando visualization of the energy band depth profile in solar cells

    PubMed Central

    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

  15. Quantitative operando visualization of the energy band depth profile in solar cells

    NASA Astrophysics Data System (ADS)

    Chen, Qi; Mao, Lin; Li, Yaowen; Kong, Tao; Wu, Na; Ma, Changqi; Bai, Sai; Jin, Yizheng; Wu, Dan; Lu, Wei; Wang, Bing; Chen, Liwei

    2015-07-01

    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.

  16. Band structure engineering for solar energy applications: Zinc oxide(1-x) selenium(x) films and devices

    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

  17. Enhanced Water Splitting by Fe2O3-TiO2-FTO Photoanode with Modified Energy Band Structure

    PubMed Central

    Noh, Eul; Noh, Kyung-Jong; Yun, Kang-Seop; Kim, Bo-Ra; Jeong, Hee-June; Oh, Hyo-Jin; Kang, Woo-Seung

    2013-01-01

    The effect of TiO2 layer applied to the conventional Fe2O3/FTO photoanode to improve the photoelectrochemical performance was assessed from the viewpoint of the microstructure and energy band structure. Regardless of the location of the TiO2 layer in the photoanodes, that is, Fe2O3/TiO2/FTO or TiO2/Fe2O3/FTO, high performance was obtained when α-Fe2O3 and H-TiNT/anatase-TiO2 phases existed in the constituent Fe2O3 and TiO2 layers after optimized heat treatments. The presence of the Fe2O3 nanoparticles with high uniformity in the each layer of the Fe2O3/TiO2/FTO photoanode achieved by a simple dipping process seemed to positively affect the performance improvement by modifying the energy band structure to a more favorable one for efficient electrons transfer. Our current study suggests that the application of the TiO2 interlayer, together with α-Fe2O3 nanoparticles present in the each constituent layers, could significantly contribute to the performance improvement of the conventional Fe2O3 photoanode. PMID:24501585

  18. Enhanced water splitting by Fe2O3-TiO2-FTO photoanode with modified energy band structure.

    PubMed

    Noh, Eul; Noh, Kyung-Jong; Yun, Kang-Seop; Kim, Bo-Ra; Jeong, Hee-June; Oh, Hyo-Jin; Jung, Sang-Chul; Kang, Woo-Seung; Kim, Sun-Jae

    2013-01-01

    The effect of TiO2 layer applied to the conventional Fe2O3/FTO photoanode to improve the photoelectrochemical performance was assessed from the viewpoint of the microstructure and energy band structure. Regardless of the location of the TiO2 layer in the photoanodes, that is, Fe2O3/TiO2/FTO or TiO2/Fe2O3/FTO, high performance was obtained when α-Fe2O3 and H-TiNT/anatase-TiO2 phases existed in the constituent Fe2O3 and TiO2 layers after optimized heat treatments. The presence of the Fe2O3 nanoparticles with high uniformity in the each layer of the Fe2O3/TiO2/FTO photoanode achieved by a simple dipping process seemed to positively affect the performance improvement by modifying the energy band structure to a more favorable one for efficient electrons transfer. Our current study suggests that the application of the TiO2 interlayer, together with α -Fe2O3 nanoparticles present in the each constituent layers, could significantly contribute to the performance improvement of the conventional Fe2O3 photoanode. PMID:24501585

  19. Electron Gun For a High-Power X-Band Magnicon Amplifier

    NASA Astrophysics Data System (ADS)

    Yakovlev, V. P.; Nezhevenko, O. A.; True, R.

    1997-05-01

    This paper describes a 500 kV, 210 amp, advanced Pierce gun for a high power, 11.4 GHz, 60% efficient, second harmonic magnicon amplifier. This magnicon, being developed jointly by a collaboration of workers from Omega-P, NRL, and Litton, represents a prototype RF power source for future linear colliders. High magnicon efficiency requires use of a small diameter electron beam. From a 7.5 cm diameter low temperature dispenser cathode, the diameter of the focussed beam is 1.5 mm in a 0.65 T main field. In this case, beam area compression is 2500:1, and beam energy density is over 10 kJ/cm^2 per pulse. A unique feature of the gun is that the focus electrode is electrically isolated from the cathode. This not only help in achievement of the high beam intensity, it eliminates emission from the side of the cathode which is often the major ultimate origin of beam halo.

  20. Electron-energy losses in hemispherical targets

    SciTech Connect

    Aizpurua, J.; Rivacoba, A.; Apell, S.P.

    1996-07-01

    In the framework of classical dielectric theory, the hemispherical geometry is studied. Calculations on surface modes are carried out for isolated Drude-like hemispheres. The convergence of the results with respect to the number of coupled terms in the expressions of the potential is discussed. The electron-energy-loss probability is studied for Al and Ag particles involving this geometry. The surface modes and hence the energy-loss probability are given by coupled expressions, the physical meaning of which is the coupling among multipolar terms, because of the particular geometry. The results obtained here present a good quantitative agreement with experiments in the case of clear surfaces (Ag) and provide a qualitative understanding for the experiments in Al, in terms of the position and impact parameter of the beam. This allows us to set the validity of the dielectric theory for cases that seemed to question it. {copyright} {ital 1996 The American Physical Society.}

  1. 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.

  2. Theoretical Study of L-Edge Resonant Inelastic X-ray Scattering in La2CuO4 on the Basis of Detailed Electronic Band Structure

    NASA Astrophysics Data System (ADS)

    Nomura, Takuji

    2015-09-01

    We study theoretically resonant inelastic x-ray scattering (RIXS) at the Cu L3-edge in a typical parent compound of high-Tc cuprate superconductors La2CuO4 on the basis of a detailed electronic band structure. We construct a realistic and precise tight-binding model by employing the maximally-localized Wannier functions derived from a first-principles electronic structure calculation, and then take account of the Coulomb repulsion between d electrons at each Cu site. The antiferromagnetic ground state is described within the Hartree-Fock approximation, and take account of electron correlations in the intermediate states of RIXS within the random-phase approximation (RPA). Calculated RIXS spectra agree well with the experimentally observed features including low-energy magnon excitation, d-d excitations, and charge-transfer excitations, over a wide excitation-energy range. In particular, we stress the importance of photon polarization dependence: the intensity of magnon excitation and the spectral structure of d-d excitations depend significantly not only on the polarization direction of incident incoming photons but also that of outgoing photons. It is demonstrated that the single-magnon excitation intensity is maximized when the polarization directions of incoming and outgoing photons are perpendicular to each other.

  3. Photoluminescence determination of valence-band symmetry and Auger-1 threshold energy in biaxially compressed InAsSb layers

    SciTech Connect

    Kurtz, S.R.; Biefeld, R.M.; Dawson, L.R.

    1994-08-01

    InAsSb/InGaAs strained-layer superlattices (SLSs) and InAsSb quantum wells, both with biaxially compressed InAsSb layers, were characterized using magneto-photoluminescence and compared with unstained InAsSb and InAs alloys. In heterostructures with biaxially compressed InAsSb, the holes exhibited a decrease in effective mass, approaching that of the electrons. Correcting the data for the magneto-exciton binding energy, we obtain electron-hole reduced mass values in the range, {mu}=0.010--0.015, for the InAsSb heterostructures, whereas {mu}=0.026 and {mu}-0.023 for unstrained InAsSb and InAs alloys respectively. In the 2-dimensional limit, a large increase in the Auger-1 threshold energy accompanies this strain-induced change in valence-band symmetry. Correspondingly, the activation energy for nonradiative recombination in the SLSs displayed a marked increase compared with that of the unstrained alloys.

  4. Energy-band structure and intrinsic coherent properties in two weakly linked Bose-Einstein condensates

    SciTech Connect

    Li, Wei-Dong; Liang, J.-Q.; Zhang, Yunbo

    2003-06-01

    The energy-band structure and energy splitting due to quantum tunneling in two weakly linked Bose-Einstein condensates were calculated by using the instanton method. The intrinsic coherent properties of Bose-Josephson junction (BJJ) were investigated in terms of energy splitting. For E{sub C}/E{sub J}<<1, the energy splitting is small and the system is globally phase coherent. In the opposite limit, E{sub C}/E{sub J}>>1, the energy splitting is large and the system becomes phase dissipated. Our results suggest that one should investigate the coherence phenomena of BJJ in proper condition such as E{sub C}/E{sub J}{approx}1.

  5. Augustine Band of Cahuilla Indians Energy Conservation and Options Analysis - Final Report

    SciTech Connect

    Paul Turner

    2008-07-11

    The Augustine Band of Cahuilla Indians was awarded a grant through the Department of Energy First Steps program in June of 2006. The primary purpose of the grant was to enable the Tribe to develop energy conservation policies and a strategy for alternative energy resource development. All of the work contemplated by the grant agreement has been completed and the Tribe has begun implementing the resource development strategy through the construction of a 1.0 MW grid-connected photovoltaic system designed to offset a portion of the energy demand generated by current and projected land uses on the Tribe’s Reservation. Implementation of proposed energy conservation policies will proceed more deliberately as the Tribe acquires economic development experience sufficient to evaluate more systematically the interrelationships between conservation and its economic development goals.

  6. Photon and electron collimator effects on electron output and abutting segments in energy modulated electron therapy

    SciTech Connect

    Olofsson, Lennart; Karlsson, Magnus G.; Karlsson, Mikael

    2005-10-15

    In energy modulated electron therapy a large fraction of the segments will be arranged as abutting segments where inhomogeneities in segment matching regions must be kept as small as possible. Furthermore, the output variation between different segments should be minimized and must in all cases be well predicted. For electron therapy with add-on collimators, both the electron MLC (eMLC) and the photon MLC (xMLC) contribute to these effects when an xMLC tracking technique is utilized to reduce the x-ray induced leakage. Two add-on electron collimator geometries have been analyzed using Monte Carlo simulations: One isocentric eMLC geometry with an isocentric clearance of 35 cm and air or helium in the treatment head, and one conventional proximity geometry with a clearance of 5 cm and air in the treatment head. The electron fluence output for 22.5 MeV electrons is not significantly affected by the xMLC if the shielding margins are larger than 2-3 cm. For small field sizes and 9.6 MeV electrons, the isocentric design with helium in the treatment head or shielding margins larger than 3 cm is needed to avoid a reduced electron output. Dose inhomogeneity in the matching region of electron segments is, in general, small when collimator positions are adjusted to account for divergence in the field. The effect of xMLC tracking on the electron output can be made negligible while still obtaining a substantially reduced x-ray leakage contribution. Collimator scattering effects do not interfere significantly when abutting beam techniques are properly applied.

  7. Low-energy electron collisions with biomolecules

    NASA Astrophysics Data System (ADS)

    Winstead, Carl; McKoy, Vincent

    2012-11-01

    We report recent progress in applying the Schwinger multichannel computational method to the interactions of slow electrons with biomolecules. Calculations on constituents of DNA, including nucleobases, phosphate esters, and models of the backbone sugar, have provided insight into the nature of the low-energy shape resonances, and thereby into possible sites and mechanisms for electron attachment that may lead to strand-breaking. At the same time, more approximate calculations on larger assemblies such as nucleosides and deoxyadenosine monophosphate indicate how the resonance properties of the subunits will or will not persist in DNA itself. We are pursuing a similar strategy for another major class of biomolecules, the proteins, by beginning with fixed-nuclei studies of the constituent amino acids; here we present preliminary results for the simplest amino acid, glycine. We also describe efforts directed at an improved understanding electron collisions with alcohols, which, in addition to basic scientific interest, may prove useful in the modeling of ignition and combustion within biofuel-powered engines.

  8. Energy functionals for inhomogeneous many-electron systems

    SciTech Connect

    Geldart, D.J.W. . Dept. of Physics); Rasolt, M. )

    1991-10-01

    The primary purpose of these lectures is to provide a pedagogical introduction Density Functional Theory (DF). We begin with the very early picture of Thomas and Fermi for the ground state energy of a neutral atom and proceed to the highly successful method of Kohn and Sham (KS) which focuses attention on the exchange-correlation contribution E{sub XC}(n) to the energy functional. We stress the importance of a systematic approach to the study of the subtle nonlocal structure of E{sub XC}(n) in inhomogeneous systems. The local and global convergence properties of gradient expansions are examined in some detail for detail for both density and low density systems. The structure of E{sub XC}(n) in the low density regime is described. Aspects of energy functionals which are determined by global symmetries and boundary conditions (in contrast to largely local energetics) are illustrated by the examples of the structure factor in bounded geometry and band gap discontinuities in semiconductors. An illustrative application of DFT is made to the problem of instabilities of the strongly correlated low density electron liquid with respect to charge modulated ground states.

  9. Low-energy electron collisions with thiophene

    NASA Astrophysics Data System (ADS)

    da Costa, R. F.; Varella, M. T. do N.; Lima, M. A. P.; Bettega, M. H. F.

    2013-05-01

    We report on elastic integral, momentum transfer, and differential cross sections for collisions of low-energy electrons with thiophene molecules. The scattering calculations presented here used the Schwinger multichannel method and were carried out in the static-exchange and static-exchange plus polarization approximations for energies ranging from 0.5 eV to 6 eV. We found shape resonances related to the formation of two long-lived π* anion states. These resonant structures are centered at the energies of 1.00 eV (2.85 eV) and 2.82 eV (5.00 eV) in the static-exchange plus polarization (static-exchange) approximation and belong to the B1 and A2 symmetries of the C2v point group, respectively. Our results also suggest the existence of a σ* shape resonance in the B2 symmetry with a strong d-wave character, located at around 2.78 eV (5.50 eV) as obtained in the static-exchange plus polarization (static-exchange) calculation. It is worth to mention that the results obtained at the static-exchange plus polarization level of approximation for the two π* resonances are in good agreement with the electron transmission spectroscopy results of 1.15 eV and 2.63 eV measured by Modelli and Burrow [J. Phys. Chem. A 108, 5721 (2004), 10.1021/jp048759a]. The existence of the σ* shape resonance is in agreement with the observations of Dezarnaud-Dandiney et al. [J. Phys. B 31, L497 (1998), 10.1088/0953-4075/31/11/004] based on the electron transmission spectra of dimethyl(poly)sulphides. A comparison among the resonances of thiophene with those of pyrrole and furan is also performed and, altogether, the resonance spectra obtained for these molecules point out that electron attachment to π* molecular orbitals is a general feature displayed by these five-membered heterocyclic compounds.

  10. A model describing the pressure dependence of the band gap energy for the group III-V semiconductors

    NASA Astrophysics Data System (ADS)

    Zhao, Chuan-Zhen; Wei, Tong; Sun, Xiao-Dong; Wang, Sha-Sha; Lu, Ke-Qing

    2016-08-01

    A model describing the pressure dependence of the band gap energy for the group III-V semiconductors has been developed. It is found that the model describes the pressure dependence of the band gap energy very well. It is also found that, although the pressure dependence of the band gap energy for both the conventional III-V semiconductors and the dilute nitride alloys can be described well by the model in this work, the physical mechanisms for them are different. In addition, the influence of the nonlinear compression of the lattice on the band gap energy is smaller than that of the coupling interaction between the N level and the conduction band minimum of the host material.

  11. Band structure engineering for solar energy applications: Zinc oxide(1-x) selenium(x) films and devices

    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

  12. Shashlik calorimeter response to high energy electrons

    NASA Astrophysics Data System (ADS)

    Dobrzynski, L.

    1994-04-01

    We report the results coming from an extensive study of a Shashlik calorimeter prototype for CMS. Nine (47 × 47 mm 2) towers were exposed to a high energy electron beam at CERN SPS and read out by silicon photodiodes followed by low noise preamplifiers. The main results are the measurements of: -|the energy resolution: {σ}/{E}(%)= {(8.4±0.1)}/{E}⊕ {(0.37±0.03)}/{E}⊕(0.8±0.2) ; -|the shower resolution: σ x,y(mm)= {9.1±0.3 stat±0.7 syst}/{E}⊕ {27±1.4 stat±2.1 syst}/{E}. -|We also give the angular resolution of the direction of an electron shower. It is estimated by using one point from a preshower detector located at 3 X0 and the second point on a barycenter in the calorimeter mosaic. The result is encouraging being in agreement with a resolution of σ θ( mrad) = {70}/{√E}, which gives for an electron of 50 GeV an angular resolution of 10 mrad. -|The uniformity of the calorimeter response is found to be better than ± 1%. -|The mean light yield measured in Shashlik towers equipped with Y7 WLS fibres from Kuraray and aluminized at the front side of the tower is of the order of 12300 γ/ GeV assuming a quantum efficiency of 62.5% for the Si photodiode.

  13. The energy-band alignment at molybdenum disulphide and high-k dielectrics interfaces

    SciTech Connect

    Tao, Junguang; Chai, J. W.; Zhang, Z.; Pan, J. S.; Wang, S. J.

    2014-06-09

    Energy-band alignments for molybdenum disulphide (MoS{sub 2}) films on high-k dielectric oxides have been studied using photoemission spectroscopy. The valence band offset (VBO) at monolayer MoS{sub 2}/Al{sub 2}O{sub 3} (ZrO{sub 2}) interface was measured to be 3.31 eV (2.76 eV), while the conduction-band offset (CBO) was 3.56 eV (1.22 eV). For bulk MoS{sub 2}/Al{sub 2}O{sub 3} interface, both VBO and CBO increase by ∼0.3 eV, due to the upwards shift of Mo 4d{sub z{sup 2}} band. The symmetric change of VBO and CBO implies Fermi level pinning by interfacial states. Our finding ensures the practical application of both p-type and n-type MoS{sub 2} based complementary metal-oxide semiconductor and other transistor devices using Al{sub 2}O{sub 3} and ZrO{sub 2} as gate materials.

  14. Electron-phonon driven spin frustration in multi-band Hubbard models: MX chains and oxide superconductors

    SciTech Connect

    Gammel, J.T.; Yonemitsu, K.; Saxena, A.; Bishop, A.R.; Roeder, H.

    1992-12-01

    We discuss the consequences of both electron-phonon and electron-electron couplings in 1D and 2D multi-band (Peierls-Hubbard) models are discussed. After a brief discussion of various analytic limits, we focused on (Hartree-Fock and exact) numerical studies in the intermediate regime for both couplings, where unusual spin-Peierls as well as long-period, frustrated ground states are found. Doping into such phases or near the phase boundaries can lead to further interesting phenomena such as separation of spin and charge, a dopant-induced phase transition of the global (parent) phase, or real-space (``bipolaronic``) pairing. Possible experimentally observable consequences of this rich phase diagram for halogen-bridged, transition metal, linear chain complexes (MX chains) in 1D and the oxide superconductors in 2D are discussed.

  15. Electron scattering in the Δ{sub 1} model of the conduction band of germanium single crystals

    SciTech Connect

    Luniov, S. V. Burban, O. V.; Nazarchuk, P. F.

    2015-05-15

    Electron scattering in the possible Δ{sub 1} models of the conduction band in germanium crystals formed by hydrostatic or uniaxial pressure is investigated. On the basis of the theory of anisotropic scattering, the temperature dependences of the anisotropy parameter of the relaxation times and electron mobility for these models under conditions of scattering at impurity ions, as well as at acoustic and intervalley phonons are obtained. Analysis of the temperature dependences indicates that, in the temperature range of 77–300 K, intervalley scattering becomes substantial. Only for the Δ{sub 1} model formed by uniaxial pressure along the crystallographic direction [100], the electron scattering at intervalley phonons, which correspond to the g transitions, is minor with respect to scattering at acoustic phonons (the intravalley scattering) and impurity ions.

  16. Band effects on inelastic scattering of low-energy ions from metallic and ionic surfaces: A formalism beyond the adiabatic molecular-orbitals calculation

    NASA Astrophysics Data System (ADS)

    García, Evelina A.; Goldberg, E. C.

    1998-03-01

    Charge exchange and inelastic excitation processes have been analyzed in the scattering of low-energy He+ from metallic and ionic surfaces. An Anderson-like Hamiltonian is proposed, where the parameters are defined taking into account the electronic band structure of the surface as well as the atomic nature of the interaction between the projectile and the target atoms. The time-dependent collisional process is solved by using a Green-function formalism, which allows us to calculate not only the charge-state probabilities but also the one-electron interband excitations in the solid. Competitive effects of the hybridizations among the localized state at the projectile site and the localized and extended surface states are contemplated. In this way we can explain the observed energy dependences of the neutralization probability, as well as the occurrence of energy-loss processes due to the excitation of valence and core surface electrons induced by the collision.

  17. Band bending and structure dependent HOMO energy at the ZnO(0 0 0 1)-titanyl phthalocyanine interface

    NASA Astrophysics Data System (ADS)

    Palmgren, P.; Claesson, T.; Önsten, A.; Agnarsson, B.; Månsson, M.; Tjernberg, O.; Göthelid, M.

    2007-09-01

    We have investigated the initial stages of titanyl phthalocyanine (TiOPc) growth on single crystalline ZnO(0 0 0 1). This organic-semiconductor interface is self-organizing as a 2 × 1 pattern appears in a low energy electron diffraction upon deposition of the molecules. To achieve this pattern, the TiOPc is suggested to adsorb standing with the edge of the molecule along the substrate atomic rows. Photoelectron spectroscopy is used to further analyze the interface; a relatively large upwards band bending amounting to 0.5 eV is found and a splitting of the molecules highest occupied molecular orbital occurs after thermal treatment, indicating that the molecules are lying down.

  18. Hot-electron-based solar energy conversion with metal-semiconductor nanodiodes.

    PubMed

    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. PMID:27168177

  19. Hot-electron-based solar energy conversion with metal–semiconductor nanodiodes

    NASA Astrophysics Data System (ADS)

    Lee, Young Keun; Lee, Hyosun; Lee, Changhwan; Hwang, Euyheon; Park, Jeong Young

    2016-06-01

    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.

  20. Different spin textures in one-dimensional electronic bands on Si(5 5 3)-Au surface

    NASA Astrophysics Data System (ADS)

    Krawiec, M.; Kopciuszyński, M.; Zdyb, R.

    2016-06-01

    A doublet of one-dimensional metallic bands on Au-stabilized Si(5 5 3) surface features different splitting due to the spin-orbit interaction. Density functional theory calculations reveal the origin of unequal magnitude of the splitting. Furthermore, different orientations of spin polarizations, almost perpendicular to each other, in both spin-orbit split bands are discovered. These observations are consistent with the Rashba effect and induced electric field in the system with out-of-plane and in-plane components. The results of calculations are confirmed by spin- and angle-resolved photoelectron spectroscopy measurements. The Si(5 5 3)-Au surface appears as a unique 1D Rashba system.