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Sample records for electronic energy band

  1. Quantum Unfolding: A program for unfolding electronic energy bands of materials

    NASA Astrophysics Data System (ADS)

    Zheng, Fawei; Zhang, Ping; Duan, Wenhui

    2015-04-01

    We present Quantum Unfolding, a Fortran90 program for unfolding first-principles electronic energy bands. It unfolds energy bands accurately by handling the Fourier components of Bloch wavefunctions, which are reconstructed from Wannier functions from Wannier90. Due to the wide application of Wannier90 package and the possibility of focusing only on the most important energy bands, the present code works very conveniently.

  2. 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.

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

    PubMed

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

    2015-09-14

    Reflection electron energy loss spectra from some insulating materials (CaCO3, Li2CO3, and SiO2) 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 SiO2, 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 - Egap)(1.5). For CaCO3, the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li2CO3 (7.5 eV) is the first experimental estimate.

  4. 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.

  5. Variable-energy microtron-injector for a compact wide-band FIR free electron laser

    NASA Astrophysics Data System (ADS)

    Kazakevitch, Grigori M.; Jeong, Young Uk; Lee, Byung Cheol; Gavrilov, Nikolay G.; Kondaurov, Mikhail N.

    2003-07-01

    A microtron-injector (Proceedings of the 2001 Particle Accelerator Conference, USA, 2001, 2739) for the KAERI compact far infrared free electron laser (FIR FEL) facility has been upgraded to provide tuning of the FEL wavelength from 100 μm to more than 300 μm. The wide-band tunability of the radiation has been achieved by changing the kinetic energy of the accelerated electrons from 6.5 to 4.9 MeV. To do so, the position of an RF cavity inside the microtron is movable within the range of ˜170 mm, and it changes the maximum orbit number of the electrons from 12 to 8. Dependence of the electron beam parameters on the orbit number has been investigated to choose acceptable operating conditions of the microtron for stable operation of the wide-band FIR FEL. Measured parameters of the electron beam and corresponding lasing results of the FIR FEL are presented and discussed.

  6. Band gap widening at random CIGS grain boundary detected by valence electron energy loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Keller, Debora; Buecheler, Stephan; Reinhard, Patrick; Pianezzi, Fabian; Bissig, Benjamin; Carron, Romain; Hage, Fredrik; Ramasse, Quentin; Erni, Rolf; Tiwari, Ayodhya N.

    2016-10-01

    Cu(In,Ga) Se2 (CIGS) thin film solar cells have demonstrated very high efficiencies, but still the role of nanoscale inhomogeneities in CIGS and their impact on the solar cell performance are not yet clearly understood. Due to the polycrystalline structure of CIGS, grain boundaries are very common structural defects that are also accompanied by compositional variations. In this work, we apply valence electron energy loss spectroscopy in scanning transmission electron microscopy to study the local band gap energy at a grain boundary in the CIGS absorber layer. Based on this example, we demonstrate the capabilities of a 2nd generation monochromator that provides a very high energy resolution and allows for directly relating the chemical composition and the band gap energy across the grain boundary. A band gap widening of about 20 meV is observed at the grain boundary. Furthermore, the compositional analysis by core-loss EELS reveals an enrichment of In together with a Cu, Ga and Se depletion at the same area. The experimentally obtained results can therefore be well explained by the presence of a valence band barrier at the grain boundary.

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

    DOE PAGES

    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.

  8. 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.

  9. 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.

  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. 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.

  12. N2 positive and N2/+/ band systems and the energy spectra of auroral electrons.

    NASA Technical Reports Server (NTRS)

    Shemansky, D. E.; Donahue, T. M.; Zipf, E. C., Jr.

    1972-01-01

    Use of the relative emission rates of the auroral N2 positive and N2(+) band systems to limit the permissible range of differential electron fluxes in auroras, due to remarkable differences in electron excitation functions for the two kinds of systems. Use of recently measured electron cross sections and many observational data from ground based and rocket studies shows that the results are consistent with spectra equivalent to a power law E to the minus 1.4 power for primaries and secondaries combined. The unified primary spectra of Rees (1969) and secondary spectra of Rees et al. (1969) fail seriously to predict the optical ratios. It is shown that Rees' primary spectrum is deficient in slow primaries, owing to the use of defective Monte Carlo results of Maeda (1965). Doubt is thereby cast on the validity of experimental results for the differential spectrum below 50 eV reported by Feldman et al. (1971) because of the rapid decrease in flux with energy shown by those measurements.

  13. 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.

  14. 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.

  15. Electronic Energy Band and Transport Properties in Monolayer Graphene with Periodically Modulated Magnetic Vector Potential and Electrostatic Potential

    NASA Astrophysics Data System (ADS)

    Liu, Zheng-Fang; Wu, Qing-Ping; Liu, Nian-Hua

    2012-02-01

    We investigated the electronic energy band and transport features of graphene superlattice with periodically modulated magnetic vector potential and electrostatic potential. It is found that both parallel magnetic vector potential and electrostatic potential can decisively shift Dirac point in a different way, which may be an efficient way to achieve electron or hole filter. We also find that applying modulated parallel and anti-parallel magnetic vector potential to the electrons can efficiently change electronic states between pass and stop states, which can be useful in designing electron or hole switches and lead to large magneto-resistance.

  16. More light on the low electronic transition energy bands of dithizone

    NASA Astrophysics Data System (ADS)

    Mahmoud, M. R.; El Gaber, A. A. Abd; El Roudi, A. M.; Soliman, E. M.

    The visible electronic spectral behaviour of different concentrations of dithizone in pure and mixed various organic solvents has been investigated. It is identified that in dilute basic solvents solutions, dithizone (H 2DZ) exists mainly in monovalent anionic form (HDZ -), where its extent of ionization is largely dependent on the solvent basicity effect. The visible absorption band belonging to absorption of HDZ - form and the shorter visible one belonging to absorption of H 2DZ form are assigned to a transition involving the whole solute associated with intramolecular CT interaction. On the other hand, the longer wavelength visible band observed in the spectrum of the H 2DZ form is assigned to absorption of hydrogen bonding solvated molecular complex. This involves an electron transfer from the lone pair of electrons belonging to solvent molecule to the σ*-antibonding orbital of the acidic NH bond belongs to H 2DZ form.

  17. 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.

  18. A simulation study on energy recovery from spent electron beams in an S-band linac

    NASA Astrophysics Data System (ADS)

    Masuda, K.; Matsumura, S.; Kii, T.; Ohgaki, H.; Yamazaki, T.; Nagasaki, K.; Yoshikawa, K.

    2003-07-01

    The feasibility of energy recovery with an S-band linac was studied based on two-dimensional particle-in-cell simulations. A 1-m standing-wave accelerating tube with 20 cells was chosen for the numerical model, with a 4.5-cell RF gun as the injector which is to be used for our IR FEL project. For ample reduction of beam energy to the dump with a typical beam energy from the gun of 5.49 MeV, the phase acceptance of the re-injection of the spent beam is found to be ±0.16 π rad which corresponds to a feasible longitudinal deviation of ±27 ps. Furthermore, for a lower beam energy to the dump and a higher wall plug efficiency, simulations with a lower beam energy of 2.42 MeV from the gun were carried out. Counter re-injection of the spent beam is found to be effective for compensating longitudinal velocity variations of low-energy beams along the tube, while degradation in the transverse emittance due to enhanced space-charge effect was found.

  19. 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.

  20. The dependence of the tunneling characteristic on the electronic energy bands and the carrier’s states of Graphene superlattice

    NASA Astrophysics Data System (ADS)

    Yang, C. H.; Shen, G. Z.; Ao, Z. M.; Xu, Y. W.

    2016-09-01

    Using the transfer matrix method, the carrier tunneling properties in graphene superlattice generated by the Thue-Morse sequence and Kolakoski sequence are investigated. The positions and strength of the transmission can be modulated by the barrier structures, the incident energy and angle, the height and width of the potential. These carriers tunneling characteristic can be understood from the energy band structures in the corresponding superlattice systems and the carrier’s states in well/barriers. The transmission peaks above the critical incident angle rely on the carrier’s resonance in the well regions. The structural diversity can modulate the electronic and transport properties, thus expanding its applications.

  1. Design study of an S-band RF cavity of a dual-energy electron LINAC for the CIS

    NASA Astrophysics Data System (ADS)

    Lee, Byeong-No; Park, Hyungdal; Song, Ki-baek; Li, Yonggui; Lee, Byung Cheol; Cha, Sung-su; Lee, Jong-Chul; Shin, Seung-Wook; Chai, Jong-seo

    2014-01-01

    The design of a resonance frequency (RF) cavity for the dual-energy S-band electron linear accelerator (LINAC) has been carried out for the cargo inspection system (CIS). This Standing-wave-type RF cavity is operated at a frequency under the 2856-MHz resonance frequency and generates electron beams of 9 MeV (high mode) and 6 MeV (low mode). The electrons are accelerated from the initial energy of the electron gun to the target energy (9 or 6 MeV) inside the RF cavity by using the RF power transmitted from a 5.5-MW-class klystron. Then, electron beams with a 1-kW average power (both high mode and low mode) bombard an X-ray target a 2-mm spot size. The proposed accelerating gradient was 13 MV/m, and the designed Q value was about 7100. On going research on 15-MeV non-destructive inspections for military or other applications is presented.

  2. 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.

  3. 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)

  4. 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.

  5. 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.

  6. 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

  7. Electronic structure of CeRhIn5: de Haas-van Alphen and energy band calculations

    NASA Astrophysics Data System (ADS)

    Hall, Donavan; Palm, E. C.; Murphy, T. P.; Tozer, S. W.; Petrovic, C.; Miller-Ricci, Eliza; Peabody, Lydia; Li, Charis Quay Huei; Alver, U.; Goodrich, R. G.; Sarrao, J. L.; Pagliuso, P. G.; Wills, J. M.; Fisk, Z.

    2001-08-01

    The de Haas-van Alphen effect and energy-band calculations are used to study angular-dependent extremal areas and effective masses of the Fermi surface of the highly correlated antiferromagnetic material CeRhIn5. The agreement between experiment and theory is reasonable for the areas measured with the field applied along the (100) axis of the tetragonal structure, but there is disagreement in size for the areas observed with the field applied along the (001) axis where the antiferromagnetic spin alignment is occurring. Detailed comparisons between experiment and theory are given.

  8. 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.

  9. 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.

  10. High-energy Electron Irradiation of Interstellar Carbonaceous Dust Analogs: Cosmic-ray Effects on the Carriers of the 3.4 μm Absorption Band

    NASA Astrophysics Data System (ADS)

    Maté, Belén; Molpeceres, Germán; Jiménez-Redondo, Miguel; Tanarro, Isabel; Herrero, Víctor J.

    2016-11-01

    The effects of cosmic rays on the carriers of the interstellar 3.4 μm absorption band have been investigated in the laboratory. This band is attributed to stretching vibrations of CH3 and CH2 in carbonaceous dust. It is widely observed in the diffuse interstellar medium, but disappears in dense clouds. Destruction of CH3 and CH2 by cosmic rays could become relevant in dense clouds, shielded from the external ultraviolet field. For the simulations, samples of hydrogenated amorphous carbon (a-C:H) have been irradiated with 5 keV electrons. The decay of the band intensity versus electron fluence reflects a-C:H dehydrogenation, which is well described by a model assuming that H2 molecules, formed by the recombination of H atoms liberated through CH bond breaking, diffuse out of the sample. The CH bond destruction rates derived from the present experiments are in good accordance with those from previous ion irradiation experiments of HAC. The experimental simplicity of electron bombardment has allowed the use of higher-energy doses than in the ion experiments. The effects of cosmic rays on the aliphatic components of cosmic dust are found to be small. The estimated cosmic-ray destruction times for the 3.4 μm band carriers lie in the 108 yr range and cannot account for the disappearance of this band in dense clouds, which have characteristic lifetimes of 3 × 107 yr. The results invite a more detailed investigation of the mechanisms of CH bond formation and breaking in the intermediate region between diffuse and dense clouds.

  11. 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.

  12. Electronic band structure of surface-doped black phosphorus

    NASA Astrophysics Data System (ADS)

    Kim, Jimin; Ryu, Sae Hee; Sohn, Yeongsup; Kim, Keun Su

    2015-03-01

    There are rapidly growing interests in the study of few-layer black phosphorus owing to its promising device characteristics that may impact our future electronics technology. The low-energy band structure of black phosphorus has been widely predicted to be controllable by external perturbations, such as strain and doping. In this work, we attempt to control the electronic band structure of black phosphorous by in-situ surface deposition of alkali-metal atoms. We found that surface doping induces steep band bending towards the bulk, leading to the emergence of new 2D electronic states that are confined within only few phosphorene layers of black phosphorus. Using angle-resolved photoemission spectroscopy, we directly measured the electronic band structure and its evolution as a function of dopant density. Supported by IBS.

  13. 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

  14. 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%.

  15. 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

  16. 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.

  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. 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.

  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. 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.

  1. 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).

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. Effect of nitrogen addition on the band gap, core level shift, surface energy, and the threshold field of electron emission of the SrTiO3 thin films

    NASA Astrophysics Data System (ADS)

    Bian, H. J.; Chen, X. F.; Pan, J. S.; Zhu, W.; Sun, Chang Q.

    2007-12-01

    The effect of nitrogen (N) doping on the behavior of field emission, surface energy and the band structure of strontium titanate (SrTiO3) thin films coated on silicon tip arrays has been examined in detail. Measurements using x-ray photoelectron spectroscopy, ellipsometry, water contact angle and field emission testing revealed that the optimal 50%-nitrogen partial pressure (PN) could improve substantially the threshold field of electron emission of the SrTiO3 films accompanied with narrowed band gap, lowered surface energy and work function and a negative energy shift of the N 1s level from 404 to 396 eV. Results evidence consistently the presence of the nonbonding lone pairs and the lone pair induced antibonding dipoles upon tetrahedron formation which is responsible for the observations. At PN below and above the optimal value physisorption and hydrogen bond likes formation like to occur.

  9. The sensitivity of the electron transport within bulk zinc-blende gallium nitride to variations in the crystal temperature, the doping concentration, and the non-parabolicity coefficient associated with the lowest energy conduction band valley

    NASA Astrophysics Data System (ADS)

    Siddiqua, Poppy; O'Leary, Stephen K.

    2016-09-01

    Within the framework of a semi-classical three-valley Monte Carlo simulation approach, we analyze the steady-state and transient electron transport that occurs within bulk zinc-blende gallium nitride. In particular, we examine how the steady-state and transient electron transport that occurs within this material changes in response to variations in the crystal temperature, the doping concentration, and the non-parabolicity coefficient associated with the lowest energy conduction band valley. These results are then contrasted with those corresponding to a number of other compound semiconductors of interest.

  10. Electron energy loss and diffraction of backscattered electrons from silicon

    NASA Astrophysics Data System (ADS)

    Winkelmann, Aimo; Aizel, Koceila; Vos, Maarten

    2010-05-01

    Electrons backscattered from crystals can show Kikuchi patterns: variations in intensity for different outgoing directions due to diffraction by the lattice. Here, we measure these effects as a function of their energy loss for 30 keV electrons backscattered from silicon. The change in diffraction contrast with energy loss depends strongly on the scattering geometry. At steep incidence on the sample, diffraction contrast in the observed Kikuchi bands decreases rapidly with energy loss. For an energy loss larger than about 150 eV the contrast is more than 5 times less than the contrast due to electrons near zero energy loss. However, for grazing incidence angles, maximum Kikuchi band contrast is observed for electrons with an energy loss near 60 eV, where the contrast is more than 2.5× larger than near zero energy loss. In addition, in this grazing incidence geometry, the Kikuchi diffraction effects stay significant even for electrons that have lost hundreds of electron volts. For the maximum measured energy loss of 440 eV, the electrons still show a contrast that is 1.5 × larger than that of the electrons near zero energy loss. These geometry-dependent observations of Kikuchi band diffraction contrast are interpreted based on the elastic and inelastic scattering properties of electrons and dynamical diffraction simulations.

  11. Theory of Auger-electron and appearance-potential spectroscopy for interacting valence-band electrons

    NASA Astrophysics Data System (ADS)

    Nolting, W.; Geipel, G.; Ertl, K.

    1991-12-01

    A theory of Auger-electron spectroscopy (AES) and appearance-potential spectroscopy (APS) is presented for interacting electrons in a nondegenerate energy band, described within the framework of the Hubbard model. Both types of spectroscopy are based on the same two-particle spectral density. A diagrammatic vertex-correction method (Matsubara formalism) is used to express this function in terms of the one-particle spectral density. The latter is approximately determined for arbitrary temperature T, arbitrary coupling strength U/W (U, the intra-atomic Coulomb matrix element; W, the width of the ``free'' Bloch band), and arbitrary band occupations n (0<=n<=2 average number of band electrons per site) by a self-consistent moment method. In weakly coupled systems the electron correlations give rise to certain deformations of the quasiparticle density of states (QDOS) in relation to the Bloch density of states (BDOS), where, however, spontaneous magnetic order is excluded, irrespective of the band filling n. The AE (AP) spectra consist of only one structure a few eV wide (``bandlike'') which is strongly n dependent, but only slightly T dependent, being rather well approximated by a simple self-convolution of the occupied (unoccupied) QDOS. For strongly correlated electrons the Bloch band splits into two quasiparticle subbands. This leads for n<1 to one line in the AE spectrum and three lines in the AP spectrum, and vice versa for n>1. For sufficiently strong correlations U/W additional satellites appear that refer to situations where the two excited quasiparticles (quasiholes) propagate as tightly bound pairs through the lattice without being scattered by other charge carriers. As soon as the satellite splits off from the bandlike part of the spectrum, it takes almost the full spectral weight, conveying the impression of an ``atomiclike'' AE (AP) line shape. The satellite has almost exactly the structure of the free BDOS. If the particle density n as well as the hole

  12. Energy bands and gaps near an impurity

    NASA Astrophysics Data System (ADS)

    Mihóková, E.; Schulman, L. S.

    2016-10-01

    It has been suggested that in the neighborhood of a certain kind of defect in a crystal there is a bend in the electronic band. We confirm that this is indeed possible using the Kronig-Penney model. Our calculations also have implications for photonic crystals.

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. Observation of 'Band' Structures in Spacecraft Observations of Inner Magnetosphere Plasma Electrons

    NASA Astrophysics Data System (ADS)

    Mohan Narasimhan, Kirthika; Fazakerley, Andrew; Milhaljcic, Branislav; Grimald, Sandrine; Dandouras, Iannis; Owen, Chris

    2013-04-01

    In previous studies, several authors have reported inner magnetosphere observations of proton distributions confined to narrow energy bands in the range of 1-25 keV. These structures have been known as "nose structures", with reference to their appearance in energy-time spectrograms and are known as "bands" if they are observed for extended periods of time. These proton structures have been studied quite extensively with multiple mechanisms proposed for their formation, not all of which apply for electrons. We examine Double-Star TC1 PEACE electron data recorded in the inner magnetosphere (L<15) near the equatorial plane to see if these features are also observed in the electron energy spectra. These "bands" also appear in electron spectrograms, spanning an energy range of 0.2-30 keV, and are shown to occur predominantly towards the dayside and dusk sectors. We also see multiple bands in some instances. We investigate the properties of these multi-banded structures and carry out a statistical survey analysing them as a function of geomagnetic activity, looking at both the Kp and Auroral Indices, in an attempt to explain their presence.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. Electronic properties of Janus silicene: new direct band gap semiconductors

    NASA Astrophysics Data System (ADS)

    Sun, Minglei; Ren, Qingqiang; Wang, Sake; Yu, Jin; Tang, Wencheng

    2016-11-01

    Using first-principles calculations, we propose a new class of materials, Janus silicene, which is silicene asymmetrically functionalized with hydrogen and halogen atoms. Formation energies and phonon dispersion indicated that all the Janus silicene systems exhibit good kinetic stability. As compared to silicane, all Janus silicene systems are direct band gap semiconductors. The band gap of Janus silicene can take any value between 1.91 and 2.66 eV by carefully tuning the chemical composition of the adatoms. In addition, biaxial elastic strain can further reduce the band gap to 1.11 eV (under a biaxial tensile strain up to 10%). According to moderate direct band gap, these materials demonstrate potential applications in optoelectronics, exhibiting a very wide spectral range, and they are expected to be highly stable under ambient conditions.

  8. Visualizing the influence of point defects on the electronic band structure of graphene.

    PubMed

    Farjam, M

    2014-04-16

    The supercell approach enables us to treat the electronic structure of defective crystals, but the calculated energy bands are too complicated to understand or compare with angle-resolved photoemission spectra because of inevitable zone folding. We discuss how to visualize supercell band structures more effectively by incorporating unfolded spectral weights and orbital decompositions into them. We then apply these ideas to gain a better understanding of the band structure of graphene containing various types of point defects, including nitrogen impurity, hydrogen adsorbate, vacancy defects and the Stone-Wales defect.

  9. 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.

  10. 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

  11. Self-Consistent Calculation of the correct Band-Gap and Low Energy Conduction Bands in Gallium-Nitride

    NASA Astrophysics Data System (ADS)

    Zhao, G. L.; Bagayoko, D.; Fan, J. D.

    1998-03-01

    The III-V nitrides are viewed as new semiconductors for optoelectronic applications in the blue and UV wavelengths and, more recently, as high-power, high-temperature electronic devices. However, a reliable prediction of the band gap and the low energy conduction bands had, until now, remained a problem in ab initio computations. A spurious effect of the variational procedure and of basis sets is shown to be a source of this problem. We present first principle computational steps that avoid this effect. We applied our new approach to calculate the electronic structure of III-V gallium-nitride using a local density approximation (LDA) for the exchange-correlation potential. Our calculated electronic structure and band gap, for an optimum basis set, agree qualitatively and quantitatively with experiment. *Work supported in part by funding from the Department of the Navy, Office of Naval Research (ONR), and from the Physics Graduate Program at Southern University and A & M College.

  12. 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.

  13. 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.

  14. Anisotropy of the high-energy satellites of the K emission band in graphite

    NASA Astrophysics Data System (ADS)

    Mansour, A.; Schnatterly, S. E.; Carson, R. D.

    1985-05-01

    Two satellites on the high-energy side of the K emission band of graphite have been observed and found to be anisotropic. One of them is attributed to the radiative decay of double ionization of the K shell while the other is tentatively explained as resulting from electronic transitions from the conduction-band minimum into the K-shell vacancy.

  15. Valence-band electronic structure of silicon nitride studied with the use of soft-x-ray emission

    NASA Astrophysics Data System (ADS)

    Carson, R. D.; Schnatterly, S. E.

    1986-02-01

    We have studied the valence-band electronic structure of α-phase, β-phase, and amorphous silicon nitride samples, using Si L-x-ray emission. Our results are compared with a recent band-structure calculation and show that Si 3d states are necessary to properly describe the upper-valence-band and lower-conduction-band density of states. A prominent feature is seen above the valence band which is attributed to conduction-band states that are populated by the incident electron beam. By reducing the energy of the electron beam it is possible to enhance the surface emission relative to bulk emission, and such spectra are also presented and discussed.

  16. Conduction band discontinuity and electron confinement at the SixGe1-x/Ge interface

    NASA Astrophysics Data System (ADS)

    Mazzeo, G.; Yablonovitch, E.; Jiang, H. W.; Bai, Y.; Fitzgerald, E. A.

    2010-05-01

    Germanium rich heterostructures can constitute a valid alternative to Silicon for the confinement of single electron spins. The conduction band discontinuity in SiGe/Ge heterostructures grown on pure germanium substrate is predicted to allow the confinement of electrons in the germanium, and the conduction band profile of germanium rich heterostructures allow the implementation of g-factor modulation devices not possible in Silicon. We here prove that electrons can indeed be trapped at the Si0.1Ge0.9/Ge interface and we measure the height of the energy barrier to 0.55±0.05 eV by measuring the tunneling time of electrons as a function of the electric field.

  17. 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.

  18. Detecting Band Inversions by Measuring the Environment: Fingerprints of Electronic Band Topology in Bulk Phonon Linewidths.

    PubMed

    Saha, Kush; Légaré, Katherine; Garate, Ion

    2015-10-23

    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 backaction 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

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

    DOE PAGES

    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

  5. 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.

  6. 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.

  7. Strongly correlated flat-band systems: The route from Heisenberg spins to Hubbard electrons

    NASA Astrophysics Data System (ADS)

    Derzhko, Oleg; Richter, Johannes; Maksymenko, Mykola

    2015-05-01

    On a large class of lattices (such as the sawtooth chain, the kagome and the pyrochlore lattices), the quantum Heisenberg and the repulsive Hubbard models may host a completely dispersionless (flat) energy band in the single-particle spectrum. The flat-band states can be viewed as completely localized within a finite volume (trap) of the lattice and allow for construction of many-particle states, roughly speaking, by occupying the traps with particles. If the flat-band happens to be the lowest-energy one, the manifold of such many-body states will often determine the ground-state and low-temperature physics of the models at hand even in the presence of strong interactions. The localized nature of these many-body states makes possible the mapping of this subset of eigenstates onto a corresponding classical hard-core system. As a result, the ground-state and low-temperature properties of the strongly correlated flat-band systems can be analyzed in detail using concepts and tools of classical statistical mechanics (e.g., classical lattice-gas approach or percolation approach), in contrast to more challenging quantum many-body techniques usually necessary to examine strongly correlated quantum systems. In this review, we recapitulate the basic features of the flat-band spin systems and briefly summarize earlier studies in the field. The main emphasis is made on recent developments which include results for both spin and electron flat-band models. In particular, for flat-band spin systems, we highlight field-driven phase transitions for frustrated quantum Heisenberg antiferromagnets at low temperatures, chiral flat-band states, as well as the effect of a slight dispersion of a previously strictly flat-band due to nonideal lattice geometry. For electronic systems, we discuss the universal low-temperature behavior of several flat-band Hubbard models, the emergence of ground-state ferromagnetism in the square-lattice Tasaki-Hubbard model and the related Pauli

  8. The ? electronic band system of nickel acetylide, NiCCH

    NASA Astrophysics Data System (ADS)

    Johnson, Eric L.; Morse, Michael D.

    2015-08-01

    Optical spectra of the supersonically cooled NiCCH radical have been recorded in the 530-650 nm region using the resonant two-photon ionisation method, and five of the observed bands have been rotationally resolved. The rotationally resolved studies demonstrate that the ground state of NiCCH is of ? symmetry, corresponding to a 3d9 configuration on the nickel atom, with the hole located in a 3dδ orbital. Most of the observed bands are assigned to the ? electronic transition, which shows a progression in the Ni-C stretching mode, ν3. In addition, single excitations of the modes ν2 (C≡C stretch), ν4 (C≡C-H bend), and ν5 (Ni-C≡C bend) are observed, allowing these vibrational intervals to be determined for the ? state. Hot bands also allow the determination of ν5 in the ground ? state. Quantum chemical computations have also been performed, confirming that the ground state is of 2Δ symmetry. The results are placed in context via comparison to other monovalent, monoligated Ni complexes, particularly NiCu, NiH, and NiCN.

  9. Analysis of Kikuchi band contrast reversal in electron backscatter diffraction patterns of silicon.

    PubMed

    Winkelmann, Aimo; Nolze, Gert

    2010-02-01

    We analyze the contrast reversal of Kikuchi bands that can be seen in electron backscatter diffraction (EBSD) patterns under specific experimental conditions. The observed effect can be reproduced using dynamical electron diffraction calculations. Two crucial contributions are identified to be at work: First, the incident beam creates a depth distribution of incoherently backscattered electrons which depends on the incidence angle of the beam. Second, the localized inelastic scattering in the outgoing path leads to pronounced anomalous absorption effects for electrons at grazing emission angles, as these electrons have to go through the largest amount of material. We use simple model depth distributions to account for the incident beam effect, and we assume an exit angle dependent effective crystal thickness in the dynamical electron diffraction calculations. Very good agreement is obtained with experimental observations for silicon at 20keV primary beam energy.

  10. 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.

  11. Electronic band gaps and exciton binding energies in monolayer M oxW1 -xS2 transition metal dichalcogenide alloys probed by scanning tunneling and optical spectroscopy

    NASA Astrophysics Data System (ADS)

    Rigosi, Albert F.; Hill, Heather M.; Rim, Kwang Taeg; Flynn, George W.; Heinz, Tony F.

    2016-08-01

    Using scanning tunneling spectroscopy (STS) and optical reflectance contrast measurements, we examine band-gap properties of single layers of transition metal dichalcogenide (TMDC) alloys: Mo S2 , M o0.5W0.5S2 , M o0.25W0.75S2 , M o0.1W0.9S2 , and W S2 . The quasiparticle band gap, spin-orbit separation of the excitonic transitions at the K /K' point in the Brillouin zone, and binding energies of the A exciton are extracted from STS and optical data. The exciton binding energies change roughly linearly with tungsten concentration. For our samples on an insulating substrate, we report quasiparticle band gaps from 2.17 ± 0.04 eV (Mo S2) to 2.38 ± 0.06 eV (W S2) , with A exciton binding energies ranging from 310 to 420 meV.

  12. X-Band Microwave Undulators for Short Wavelength Free-Electron Lasers

    SciTech Connect

    Pellegrini, C.

    2006-01-03

    Microwave undulators have two features that make them attractive to use in free-electron lasers, when compared with conventional static magnetic undulators. One is that the beam aperture is larger than the period, and thus the undulator period is smaller than that achievable with static systems. The second is the possibility of easily producing both circular and planar polarization and dynamically controlling the polarization characteristic and the undulator field intensity. The recent development of high power klystrons and pulse compression techniques at X-band frequency, near 12 GHz, is making this type of undulators very attractive for use in short wavelength free-electron lasers operating in the few nanometers to the Angstrom spectral region. In this paper we discuss the choice of parameters for X-band microwave undulators, the effect of microwave energy losses in the waveguide walls and its possible compensation by tapering the waveguide geometry, and the characteristics of free-electron lasers based on these systems.

  13. First-principle study of energy band structure of armchair graphene nanoribbons

    NASA Astrophysics Data System (ADS)

    Ma, Fei; Guo, Zhankui; Xu, Kewei; Chu, Paul K.

    2012-07-01

    First-principle calculation is carried out to study the energy band structure of armchair graphene nanoribbons (AGNRs). Hydrogen passivation is found to be crucial to convert the indirect band gaps into direct ones as a result of enhanced interactions between electrons and nuclei at the edge boundaries, as evidenced from the shortened bond length as well as the increased differential charge density. Ribbon width usually leads to the oscillatory variation of band gaps due to quantum confinement no matter hydrogen passivated or not. Mechanical strain may change the crystal symmetry, reduce the overlapping integral of C-C atoms, and hence modify the band gap further, which depends on the specific ribbon width sensitively. In practical applications, those effects will be hybridized to determine the energy band structure and subsequently the electronic properties of graphene. The results can provide insights into the design of carbon-based devices.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Convergence of electronic bands for high performance bulk thermoelectrics.

    PubMed

    Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron; Wang, Heng; Chen, Lidong; Snyder, G Jeffrey

    2011-05-01

    Thermoelectric generators, which directly convert heat into electricity, have long been relegated to use in space-based or other niche applications, but are now being actively considered for a variety of practical waste heat recovery systems-such as the conversion of car exhaust heat into electricity. Although these devices can be very reliable and compact, the thermoelectric materials themselves are relatively inefficient: to facilitate widespread application, it will be desirable to identify or develop materials that have an intensive thermoelectric materials figure of merit, zT, above 1.5 (ref. 1). Many different concepts have been used in the search for new materials with high thermoelectric efficiency, such as the use of nanostructuring to reduce phonon thermal conductivity, which has led to the investigation of a variety of complex material systems. In this vein, it is well known that a high valley degeneracy (typically ≤6 for known thermoelectrics) in the electronic bands is conducive to high zT, and this in turn has stimulated attempts to engineer such degeneracy by adopting low-dimensional nanostructures. Here we demonstrate that it is possible to direct the convergence of many valleys in a bulk material by tuning the doping and composition. By this route, we achieve a convergence of at least 12 valleys in doped PbTe(1-x)Se(x) alloys, leading to an extraordinary zT value of 1.8 at about 850 kelvin. Band engineering to converge the valence (or conduction) bands to achieve high valley degeneracy should be a general strategy in the search for and improvement of bulk thermoelectric materials, because it simultaneously leads to a high Seebeck coefficient and high electrical conductivity.

  19. 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

  20. The applicability of analytical-band Monte Carlo for modelling high field electron transport in GaAs

    NASA Astrophysics Data System (ADS)

    Choo, K. Y.; Ong, D. S.

    2004-08-01

    An analytical-band Monte Carlo model incorporating four non-parabolic spherical valleys to represent the first two conduction bands has been developed to model hot electron transport and impact ionization in GaAs. We have tested the performance of this simple model against full-band Monte Carlo simulations for calculating the probability distribution function of impact ionization path length, time and energy; and transient velocity overshoot at high fields. This simpler model is found capable of reproducing the full-band model results satisfactorily but at much lower computational cost.

  1. 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

  2. Size effect on the electronic and optical band gap of CdSe QD

    SciTech Connect

    Sisodia, Namita

    2014-04-24

    Present paper deals with a critical and comprehensive analysis of the dependence of photo emission (PE) electronic band gap and optical absorption (OA) excitonic band gap on the size of CdSe QD, via connecting it with excitonic absorbance wavelength. Excitonic absorbance wavelength is determined through an empirical fit of established experimental evidences. Effective excitonic charge and Bohr radius is determined as a function of size. Increase in size of the CdSe QD results in greater Bohr radius and smaller effective excitonic charge. Excitonic binding energy as a degree of size of QD is also calculated which further relates with the difference in PE electronic and OA optical band gaps. It is also shown that with increase in size of CdSe QD, the excitonic binding energy decreases which consequently increases differences in two band gaps. Our results are very well comparable with the established results. Explanation for the origin of the unusual optical properties of CdSe QD has been also discussed.

  3. Growth of the 889 per cm infrared band in annealed electron-irradiated silicon

    NASA Technical Reports Server (NTRS)

    Svensson, B. G.; Lindstrom, J. L.; Corbett, J. W.

    1985-01-01

    Isothermal annealing of electron-irradiated Czochralski silicon has been studied at four different temperatures ranging from 304 to 350 C using infrared spectroscopy. At annealing temperatures above 300 C the irradiation-induced band at 830 per cm, usually attributed to a vacancy-oxygen complex (the A center), disappears and a new band at 889 per cm grows up. Within the experimental accuracy, the activation energy for the growth of this band is found to be identical with the value given by Stavola et al. for 'anomalous' oxygen diffusion in silicon. Also the frequency factors for the two processes are in reasonable agreement. The results show that a vacancy-assisted process may provide an explanation for enhanced motion of oxygen in silicon.

  4. 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

  5. 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.

  6. 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

  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. Optical Transitions and Electronic Band structure of Cuprous Oxide Thin Films

    NASA Astrophysics Data System (ADS)

    Lee, Hosun; Park, Jun-Woo; Jang, Hyungkeun; Kim, Sung; Choi, Suk-Ho; Kang, Joongoo; Wei, Su-Huai

    2012-02-01

    Cu2O thin films were grown on Si and SiO2/Si substrates via RF sputtering deposition at various temperatures. The Cu2O thin films had a smooth surface when grown at RT, but developed grain boundaries when grown at 300 ^oC. We observed the high-energy photoluminescence (PL) peaks at 3.18 eV (Ep) and 3.27 eV (Eq). The dielectric functions of the Cu2O thin films were measured using spectroscopic ellipsometry. To estimate the critical point (CP) energies, we applied the standard critical point (SCP) model to the second derivative spectra of the dielectric functions (d^2ɛ/dE^2). We also calculated the electronic band structure of bulk Cu2O by using the screened HSE hybrid density functional. Based on the band structure, the CP was estimated as 2.05 eV (E0A(E0B)), 2.77 eV (E0C(E0D)) at the γ point, 4.17 eV (E1A) and 6.10 eV (E2) at the X point, 4.94 eV (E1B) at the R point. The experimental CP energies are consistent with the HSE results, but are systematically smaller than the calculated values by 0.3-0.8 eV due to large electron-hole interaction in CuO2 that was not included in the simulations. The high-energy peaks in the PL spectra at 3.18 eV (Ep) and 3.27 eV (Eq) were attributed to the quasi-direct transitions between the γ valence band and the M and X conduction bands, respectively. The physical origin of the quasi-direct transitions was attributed to the grain boundaries.

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. Photon-induced positron annihilation lifetime spectroscopy using an S-band compact electron linac

    NASA Astrophysics Data System (ADS)

    Taira, Y.; Kuroda, R.; Tanaka, M.; Kumaki, M.; Oshima, N.; O'Rourke, B. E.; Suzuki, R.; Toyokawa, H.

    2014-02-01

    A new photon-induced positron annihilation lifetime spectroscopy approach has been developed using an S-band compact electron linac at the National Institute of Advanced Industrial Science and Technology (AIST). The high energy (<42MeV), intense (105 photons pulse-1), and ultra-short pulse (3 ps pulse width) photon beam creates positrons throughout an entire sample via pair production. A positron lifetime spectrum can be obtained by measuring the time difference between the accelerator's RF frequency and the detection time of the annihilation gamma rays. The positron lifetimes for lead and yttria-stabilized zirconia samples have been successfully measured.

  18. Attosecond Electron Delocalization in the Conduction Band through the Phosphate Backbone of Genomic DNA

    NASA Astrophysics Data System (ADS)

    Ikeura-Sekiguchi, Hiromi; Sekiguchi, Tetsuhiro

    2007-11-01

    Partial density of states in the empty conduction band of the phosphate backbone sites in DNA was probed using energy-dependent resonant Auger spectroscopy. Results show that genomic DNA with periodic backbones exhibits an extended state despite separation of each phosphate group by an insulating sugar group. In antisense DNA with an aperiodic backbone, the equivalent state is localized. Remarkably rapid electron delocalization occurs at ca. 740 attoseconds for wet DNA, as estimated using the core-hole clock method. Such delocalization is comparable to the Fermi velocity of carbon nanotubes.

  19. 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.

  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.

    2016-10-01

    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 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.

  2. 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

  3. Excitation of Meinel and the first negative band system at the collision of electrons and protons with the nitrogen molecule

    SciTech Connect

    Gochitashvili, Malkhaz R.; Lomsadze, Ramaz A.; Kezerashvili, Roman Ya.

    2010-08-15

    The absolute cross sections for the e-N{sub 2} and p-N{sub 2} collisions for the first negative B{sup 2{Sigma}}{sub u}{sup +}-X{sup 2{Sigma}}{sub g}{sup +} and Meinel A{sup 2{Pi}}{sub u}-X{sup 2{Sigma}}{sub g}{sup +} bands have been measured in the energy region of 400-1500 eV for electrons and 0.4-10 keV for protons, respectively. Measurements are performed in the visible spectral region of 400-800 nm by an optical spectroscopy method. The ratio of the cross sections of the Meinel band system to the cross section of the first negative band system (0,0) does not depend on the incident electron energy. The populations of vibrational levels corresponding to A{sup 2{Pi}}{sub u} states are consistent with the Franck-Condon principle. The ratios of the cross sections of (4,1) to (3,0) bands and (5,2) to (3,0) bands exhibit slight dependence on the proton energy. A theoretical estimation within the quasimolecular approximation provides a reasonable description of the total cross section for the first negative band.

  4. 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

  5. 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.

  6. 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.

  7. Analytical band Monte Carlo simulation of electron impact ionization in In0.53Ga0.47As

    NASA Astrophysics Data System (ADS)

    Choo, K. Y.; Ong, D. S.

    2004-11-01

    An analytical band Monte Carlo model has been developed to study electron transport and impact ionization in In0.53Ga0.47As. Our simulations show that it is important to include the second conduction band at X7 because impact ionization becomes significant in this higher band at fields above 100kV/cm. The higher ionization rate here is found to be responsible for the strong field dependence of the ionization coefficient for electric fields above 180kV/cm. At lower fields the weak field dependence results from the large energy separation between the Γ6 and X7 valleys which confines most of the electrons to the first conduction band, where the ionization rate is lower. Although the electron impact ionization coefficient of InGaAs is comparable to that of GaAs at 300kV /cm, the average electron energy at impact ionization is 1.59eV lower than in GaAs and the average time to impact ionization is almost twice that in GaAs, indicating a slower drift of electrons in InGaAs prior to impact ionization

  8. X-Band Microwave Undulators for Short Wavelength Free-Electron Lasers

    NASA Astrophysics Data System (ADS)

    Pellegrini, C.

    2006-01-01

    Microwave undulators have two features that make them attractive to use in free-electron lasers, when compared with conventional static magnetic undulators. One is that the beam aperture is larger than the period, and thus the undulator period is smaller than that achievable with static systems. The second is the possibility of easily producing both circular and planar polarization and dynamically controlling the polarization characteristic and the undulator field intensity. The recent development of high power klystrons and pulse compression techniques at X-band frequency, near 12 GHz, is making this type of undulators very attractive for use in short wavelength free-electron lasers operating in the few nanometers to the Ångstrom spectral region. In this paper we discuss the choice of parameters for X-band microwave undulators, the effect of microwave energy losses in the waveguide walls and its possible compensation by tapering the waveguide geometry, and the characteristics of free-electron lasers based on these systems.

  9. S-band linac-based X-ray source with π/2-mode electron linac

    NASA Astrophysics Data System (ADS)

    Deshpande, Abhay; Araki, Sakae; Dixit, Tanuja; Fukuda, Masafumi; Krishnan, R.; Pethe, Sanjay; Sakaue, Kazuyuki; Terunuma, Nobuhiro; Urakawa, Junji; Washio, Masakazu

    2011-05-01

    The activities with the compact X-ray source are attracting more attention, particularly for the applications of the source in medical fields. We propose the fabrication of a compact X-ray source using the SAMEER electron linear accelerator and the KEK laser undulator X-ray source (LUCX) technologies. The linac developed at SAMEER is a standing wave side-coupled S-band linac operating in the π/2 mode. In the proposed system, a photocathode RF gun will inject bunches of electrons in the linac to accelerate and achieve a high-energy, low-emittance beam. This beam will then interact with the laser in the laser cavity to produce X-rays of a type well suited for various applications. The side-coupled structure will make the system more compact, and the π/2 mode of operation will enable a high repetition rate operation, which will help to increase the X-ray yield.

  10. 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.

  11. Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study

    NASA Astrophysics Data System (ADS)

    Brena, Barbara; Puglia, Carla; de Simone, Monica; Coreno, Marcello; Tarafder, Kartick; Feyer, Vitaly; Banerjee, Rudra; Göthelid, Emmanuelle; Sanyal, Biplab; Oppeneer, Peter M.; Eriksson, Olle

    2011-02-01

    The electronic structure of iron phthalocyanine (FePc) in the valence region was examined within a joint theoretical-experimental collaboration. Particular emphasis was placed on the determination of the energy position of the Fe 3d levels in proximity of the highest occupied molecular orbital (HOMO). Photoelectron spectroscopy (PES) measurements were performed on FePc in gas phase at several photon energies in the interval between 21 and 150 eV. Significant variations of the relative intensities were observed, indicating a different elemental and atomic orbital composition of the highest lying spectral features. The electronic structure of a single FePc molecule was first computed by quantum chemical calculations by means of density functional theory (DFT). The hybrid Becke 3-parameter, Lee, Yang and Parr (B3LYP) functional and the semilocal 1996 functional of Perdew, Burke and Ernzerhof (PBE) of the generalized gradient approximation (GGA-)type, exchange-correlation functionals were used. The DFT/B3LYP calculations find that the HOMO is a doubly occupied π-type orbital formed by the carbon 2p electrons, and the HOMO-1 is a mixing of carbon 2p and iron 3d electrons. In contrast, the DFT/PBE calculations find an iron 3d contribution in the HOMO. The experimental photoelectron spectra of the valence band taken at different energies were simulated by means of the Gelius model, taking into account the atomic subshell photoionization cross sections. Moreover, calculations of the electronic structure of FePc using the GGA+U method were performed, where the strong correlations of the Fe 3d electronic states were incorporated through the Hubbard model. Through a comparison with our quantum chemical calculations we find that the best agreement with the experimental results is obtained for a Ueff value of 5 eV.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Mapping unoccupied electronic states of freestanding graphene by angle-resolved low-energy electron transmission

    NASA Astrophysics Data System (ADS)

    Wicki, Flavio; Longchamp, Jean-Nicolas; Latychevskaia, Tatiana; Escher, Conrad; Fink, Hans-Werner

    2016-08-01

    We report angle-resolved electron transmission measurements through freestanding graphene sheets in the energy range of 18 to 30 eV above the Fermi level. The measurements are carried out in a low-energy electron point source microscope, which allows simultaneously probing the transmission for a large angular range. The characteristics of low-energy electron transmission through graphene depend on its electronic structure above the vacuum level. The experimental technique described here allows mapping of the unoccupied band structure of freestanding two-dimensional materials as a function of the energy and probing angle, respectively, in-plane momentum. Our experimental findings are consistent with theoretical predictions of a resonance in the band structure of graphene above the vacuum level [V. U. Nazarov, E. E. Krasovskii, and V. M. Silkin, Phys. Rev. B 87, 041405 (2013), 10.1103/PhysRevB.87.041405].

  19. 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

  20. The electronic and transport properties of monolayer transition metal dichalcogenides: a complex band structure analysis

    NASA Astrophysics Data System (ADS)

    Szczesniak, Dominik

    Recently, monolayer transition metal dichalcogenides have attracted much attention due to their potential use in both nano- and opto-electronics. In such applications, the electronic and transport properties of group-VIB transition metal dichalcogenides (MX2 , where M=Mo, W; X=S, Se, Te) are particularly important. Herein, new insight into these properties is presented by studying the complex band structures (CBS's) of MX2 monolayers while accounting for spin-orbit coupling effects. By using the symmetry-based tight-binding model a nonlinear generalized eigenvalue problem for CBS's is obtained. An efficient method for solving such class of problems is presented and gives a complete set of physically relevant solutions. Next, these solutions are characterized and classified into propagating and evanescent states, where the latter states present not only monotonic but also oscillatory decay character. It is observed that some of the oscillatory evanescent states create characteristic complex loops at the direct band gaps, which describe the tunneling currents in the MX2 materials. The importance of CBS's and tunneling currents is demonstrated by the analysis of the quantum transport across MX2 monolayers within phase field matching theory. Present work has been prepared within the Qatar Energy and Environment Research Institute (QEERI) grand challenge ATHLOC project (Project No. QEERI- GC-3008).

  1. 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.

  2. 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.

  3. 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.

  4. Electron Microburst Energy Dispersion Derived by Test Particle Simulation Code

    NASA Astrophysics Data System (ADS)

    Lee, J.; Parks, G. K.; Park, Y.; Tsurutani, B.

    2011-12-01

    Electron microbursts, energetic electron precipitation having duration less than 1 sec, have been thought to be generated by chorus wave and electron interactions. While the coincidence of chorus and microburst occurrence supports the wave-particle interaction theory, more crucial evidences have not been observed to explain the origin of microbursts. We think one of the observational evidences could be energy dispersion of microbursts. During chorus waves propagate along magnetic field, the resonance condition should be satisfied at different magnetic latitude for different energy electrons because chorus waves are coherent waves having narrow frequency band and electron microbursts have wide energy range, at least several hundreds KeV. If we observed electron microbursts at low altitude, the arrival time of different energy electrons should make unique energy dispersion structures. In order to observe the energy dispersion, we need a detector having fast time resolution and wide energy range. Our study is focused on defining the time resolution and energy range required to measure microburst energy dispersion. We performed test particles simulation interacting with simple coherent waves like chorus waves. By the wave-particle interaction, energetic electrons (test particles) changed pitch angles and some electrons were detected with energy dispersion at 600 km. We assumed a detector measuring microbursts at the altitude of 600 km. These results provide useful information in designing electron detectors for the future mission.

  5. 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.

  6. A low energy electron magnetometer

    NASA Technical Reports Server (NTRS)

    Singh, J. J.; Wood, G. M., Jr.; Rayborn, G. H.; White, F. A.

    1979-01-01

    The concept of a highly sensitive magnetometer based on the deflection of low energy electron beams in magnetic fields is analyzed. Because of its extremely low mass and consequently high e/m ratio, a low energy electron is easily deflected in a magnetic field, thus providing a basis for very low field measurement. Calculations for a specific instrument design indicate that a low energy electron magnetometer (LEEM) can measure magnetic fields as low as 1000 nT. The anticipated performance of LEEM is compared with that of the existing high resolution magnetometers in selected applications. The fast response time of LEEM makes it especially attractive as a potential instrument for magnetic signature analysis in large engineering systems.

  7. 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

  8. 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

  9. 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.

  10. Valence state, hybridization and electronic band structure in the charge ordered AlV2O4.

    PubMed

    Kalavathi, S; Amirthapandian, S; Chandra, Sharat; Sahu, P Ch; Sahu, H K

    2014-01-01

    The valence state, hybridization and electronic band structure of charge ordered AlV2O4 are investigated by measuring the electron energy loss spectra (EELS) and performing band structure calculations using the WIEN2k code. White line ratio and O K edges of V2O5, VO2, V2O3 and AlV2O4, obtained using electron energy loss spectroscopy, are analysed specifically to probe systematically the VO6 octahedra in all of them. The systematic decrease of the L2 intensity and the O K edge intensity from V(5+) in V2O5 to AlV2O4 indicates a progressive increase in the occupancy of the hybridized states, which is corroborated by the absence of a transition from O 1s to hybridized 2t(2g). Band structure calculations on the parent charge frustrated cubic phase and the charge ordered rhombohedral phase clearly document a band gap in the charge ordered state. From the structural information obtained after convergence and the spectroscopic information from EELS, it appears that partial orbital occupancy may lead to a deviation from an integral valence state on all the vanadium in this exotic charge ordered spinel system.

  11. Valence state, hybridization and electronic band structure in the charge ordered AlV2O4.

    PubMed

    Kalavathi, S; Amirthapandian, S; Chandra, Sharat; Sahu, P Ch; Sahu, H K

    2014-01-01

    The valence state, hybridization and electronic band structure of charge ordered AlV2O4 are investigated by measuring the electron energy loss spectra (EELS) and performing band structure calculations using the WIEN2k code. White line ratio and O K edges of V2O5, VO2, V2O3 and AlV2O4, obtained using electron energy loss spectroscopy, are analysed specifically to probe systematically the VO6 octahedra in all of them. The systematic decrease of the L2 intensity and the O K edge intensity from V(5+) in V2O5 to AlV2O4 indicates a progressive increase in the occupancy of the hybridized states, which is corroborated by the absence of a transition from O 1s to hybridized 2t(2g). Band structure calculations on the parent charge frustrated cubic phase and the charge ordered rhombohedral phase clearly document a band gap in the charge ordered state. From the structural information obtained after convergence and the spectroscopic information from EELS, it appears that partial orbital occupancy may lead to a deviation from an integral valence state on all the vanadium in this exotic charge ordered spinel system. PMID:24285259

  12. Feasibility study of electron transfer quantum well infrared photodetectors for spectral tuning in the long-wave infrared band

    SciTech Connect

    Jolley, Greg; Dehdashti Akhavan, Nima; Umana-Membreno, Gilberto; Antoszewski, Jarek; Faraone, Lorenzo

    2013-11-21

    An electron transfer quantum well infrared photodetector (QWIP) consisting of repeating units of two coupled quantum wells (QWs) is capable of exhibiting a two color voltage dependent spectral response. However, significant electron transfer between the coupled QWs is required for spectral tuning, which may require the application of relatively high electric fields. Also, the band structure of coupled quantum wells is more complicated in comparison to a regular quantum well and, therefore, it is not always obvious if an electron transfer QWIP can be designed such that it meets specific performance characteristics. This paper presents a feasibility study of the electron transfer QWIP and its suitability for spectral tuning. Self consistent calculations have been performed of the bandstructure and the electric field that results from electron population within the quantum wells, from which the optical characteristics have been obtained. The band structure, spectral response, and the resonant final state energy locations have been compared with standard QWIPs. It is shown that spectral tuning in the long-wave infrared band can be achieved over a wide wavelength range of several microns while maintaining a relatively narrow spectral response FWHM. However, the total absorption strength is more limited in comparison to a standard QWIP, since the higher QW doping densities require much higher electric fields for electron transfer.

  13. 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.

  14. 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%.

  15. 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%.

  16. 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.

  17. Low energy electron magnetometer using a monoenergetic electron beam

    NASA Technical Reports Server (NTRS)

    Singh, J. J.; Wood, G. M.; Rayborn, G. H.; White, F. A. (Inventor)

    1983-01-01

    A low energy electron beam magnetometer utilizes near-monoenergetic electrons thereby reducing errors due to electron energy spread and electron nonuniform angular distribution. In a first embodiment, atoms in an atomic beam of an inert gas are excited to a Rydberg state and then electrons of near zero energy are detached from the Rydberg atoms. The near zero energy electrons are then accelerated by an electric field V(acc) to form the electron beam. In a second embodiment, a filament emits electrons into an electrostatic analyzer which selects electrons at a predetermined energy level within a very narrow range. These selected electrons make up the electron beam that is subjected to the magnetic field being measured.

  18. Narrow-band GeV photons generated from an x-ray free-electron laser oscillator

    NASA Astrophysics Data System (ADS)

    Hajima, Ryoichi; Fujiwara, Mamoru

    2016-02-01

    We propose a scheme to generate narrow-band GeV photons, γ -rays, via Compton scattering of hard x-ray photons in an x-ray free-electron laser oscillator. Generated γ -rays show a narrow-band spectrum with a sharp peak, ˜0.1 % (FWHM), due to large momentum transfer from electrons to photons. The γ -ray beam has a spectral density of ˜102 ph /(MeV s ) with a typical set of parameters based on a 7-GeV electron beam operated at 3-MHz repetition, Such γ -rays will be a unique probe for studying hadron physics. Features of the γ -ray source, flux, spectrum, polarization, tunability and energy resolution are discussed.

  19. Pressure effect on electronic band structures of NiAs-type chromium chalcogenides

    NASA Astrophysics Data System (ADS)

    Takagaki, M.; Kawakami, T.; Shirai, M.; Motizuki, K.

    1998-01-01

    Pressure influence on the electronic band structure of NiAs-type CrTe is studied for non-magnetic and ferromagnetic states by using a self-consistent LAPW method. The total energy is calculated as a function of the lattice spacing a, keeping the ratio c/a as the observed value. The ferromagnetic state is found to be always stable energetically. For the ferromagnetic state, which is realized below T C = 340 K, the theoretical lattice spacing a is obtained as 4.18 Å, which agrees fairly well with the observed one. The magnetic moment arises from mainly the Cr-site and it is remarkably reduced by the pressure as observed. A small magnetic moment is induced at Te-site in the direction antiparallel to the moment at the Cr-site.

  20. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

    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.

  2. 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.

  3. 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

  4. The C-Band accelerating structures for SPARC photoinjector energy upgrade

    NASA Astrophysics Data System (ADS)

    Alesini, D.; Boni, R.; Di Pirro, G.; Di Raddo, R.; Ferrario, M.; Gallo, A.; Lollo, V.; Marcellini, F.; Palumbo, L.; Spizzo, V.; Mostacci, A.; Campogiani, G.; Persichelli, S.; Enomoto, A.; Higo, T.; Kakihara, K.; Kamitani, T.; Matsumoto, S.; Sugimura, T.; Yokoyama, K.; Verdú-Andrés, S.

    2013-05-01

    The use of C-Band structures for electron acceleration and production of high quality beams has been proposed and adopted in several linac projects all over the world. The two main projects that adopted such type of structures are the Japanese Free Electron Laser (FEL) project in Spring-8 and the SwissFEL project at Paul Scherrer Institute (PSI). Also the energy upgrade of the SPARC photo-injector at LNF-INFN (Italy) from 150 to more than 240 MeV will be done by replacing a low gradient S-Band accelerating structure with two C-band structures. The structures are Traveling Wave (TW) and Constant Impedance (CI), have symmetric axial input couplers and have been optimized to work with a SLED RF input pulse. The paper presents the design criteria of the structures, the realization procedure and the low and high power RF test results on a prototype. The high power tests have been carried out by the Frascati INFN Laboratories in close collaboration with the Japanese Laboratory KEK. Experimental results confirmed the feasibility of the operation of the prototype at 50 MV/m with about 10-6 breakdowns per pulse per meter. Such high gradients have not been reached before in C-Band systems and demonstrated the possibility to use C-band accelerators, if needed, at such high field level. The results of the internal inspection of the structure after the high power test are also presented.

  5. 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

  6. 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.

  7. Tuning band structure and electronic transport properties of ZrN nanotube--a first-principles investigation.

    PubMed

    Chandiramouli, R; Nagarajan, V

    2015-02-01

    The band structure and electronic transport properties of pristine ZrN nanotube, oxygen, fluorine and niobium substituted ZrN are successfully optimized using density functional theory. The transport properties of ZrN nanotube are studied in terms of band structure, density of states, electron density and transmission spectrum of ZrN nanotube. The band structure reveals that the nanostructures show metallic nature due to orbital overlapping of zirconium and nitrogen atoms. The density of states gives the information of localization of charges in energy intervals. The major contribution in density of states arises from p and d orbitals of zirconium and nitrogen atoms. The electron density is observed more in nitrogen sites for pristine and impurity substituted ZrN nanotube. The electrons near the Fermi level contributes more to the transmission, the impact in the transmission is seen due to substitution impurity and position of the defect in the ZrN nanotube. The results of the present work focus light to tailor ZrN nanotube with enhanced electronic properties in nanoelectronics applications. PMID:25459628

  8. Tuning band structure and electronic transport properties of ZrN nanotube - A first-principles investigation

    NASA Astrophysics Data System (ADS)

    Chandiramouli, R.; Nagarajan, V.

    2015-02-01

    The band structure and electronic transport properties of pristine ZrN nanotube, oxygen, fluorine and niobium substituted ZrN are successfully optimized using density functional theory. The transport properties of ZrN nanotube are studied in terms of band structure, density of states, electron density and transmission spectrum of ZrN nanotube. The band structure reveals that the nanostructures show metallic nature due to orbital overlapping of zirconium and nitrogen atoms. The density of states gives the information of localization of charges in energy intervals. The major contribution in density of states arises from p and d orbitals of zirconium and nitrogen atoms. The electron density is observed more in nitrogen sites for pristine and impurity substituted ZrN nanotube. The electrons near the Fermi level contributes more to the transmission, the impact in the transmission is seen due to substitution impurity and position of the defect in the ZrN nanotube. The results of the present work focus light to tailor ZrN nanotube with enhanced electronic properties in nanoelectronics applications.

  9. Tuning band structure and electronic transport properties of ZrN nanotube--a first-principles investigation.

    PubMed

    Chandiramouli, R; Nagarajan, V

    2015-02-01

    The band structure and electronic transport properties of pristine ZrN nanotube, oxygen, fluorine and niobium substituted ZrN are successfully optimized using density functional theory. The transport properties of ZrN nanotube are studied in terms of band structure, density of states, electron density and transmission spectrum of ZrN nanotube. The band structure reveals that the nanostructures show metallic nature due to orbital overlapping of zirconium and nitrogen atoms. The density of states gives the information of localization of charges in energy intervals. The major contribution in density of states arises from p and d orbitals of zirconium and nitrogen atoms. The electron density is observed more in nitrogen sites for pristine and impurity substituted ZrN nanotube. The electrons near the Fermi level contributes more to the transmission, the impact in the transmission is seen due to substitution impurity and position of the defect in the ZrN nanotube. The results of the present work focus light to tailor ZrN nanotube with enhanced electronic properties in nanoelectronics applications.

  10. 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.

  11. 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.

  12. Superconductivity in an electron band just above the Fermi level: possible route to BCS-BEC superconductivity.

    PubMed

    Okazaki, K; Ito, Y; Ota, Y; Kotani, Y; Shimojima, T; Kiss, T; Watanabe, S; Chen, C-T; Niitaka, S; Hanaguri, T; Takagi, H; Chainani, A; Shin, S

    2014-02-28

    Conventional superconductivity follows Bardeen-Cooper-Schrieffer(BCS) theory of electrons-pairing in momentum-space, while superfluidity is the Bose-Einstein condensation(BEC) of atoms paired in real-space. These properties of solid metals and ultra-cold gases, respectively, are connected by the BCS-BEC crossover. Here we investigate the band dispersions in FeTe(0.6)Se(0.4)(Tc = 14.5 K ~ 1.2 meV) in an accessible range below and above the Fermi level(EF) using ultra-high resolution laser angle-resolved photoemission spectroscopy. We uncover an electron band lying just 0.7 meV (~8 K) above EF at the Γ-point, which shows a sharp superconducting coherence peak with gap formation below Tc. The estimated superconducting gap Δ and Fermi energy [Symbol: see text]F indicate composite superconductivity in an iron-based superconductor, consisting of strong-coupling BEC in the electron band and weak-coupling BCS-like superconductivity in the hole band. The study identifies the possible route to BCS-BEC superconductivity.

  13. 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.

  14. 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.

  15. 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.

  16. Observation of valence band electron emission from n-type silicon field emitter arrays

    NASA Astrophysics Data System (ADS)

    Ding, Meng; Kim, Han; Akinwande, Akintunde I.

    1999-08-01

    Electron emission from the valence band of n-type Si field emitter arrays is reported. High electrostatic field at the surface of Si was achieved by reducing the radius of the emitter tip. Using oxidation sharpening, 1 μm aperture polycrystalline Si gate, n-type Si field emitter arrays with small tip radius (˜10 nm) were fabricated. Three distinct emission regions were observed: conduction band emission at low gate voltages, saturated current emission from the conduction band at intermediate voltages, and valence band plus conduction band emission at high gate voltages. Emission currents at low and high voltages obey the Fowler-Nordheim theory. The ratio of the slopes of the corresponding Fowler-Nordheim fits for these two regions is 1.495 which is in close agreement with the theoretical value of 1.445.

  17. HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation

    NASA Astrophysics Data System (ADS)

    Yanagisawa, Susumu; Morikawa, Yoshitada; Schindlmayr, Arno

    2013-09-01

    We investigate the band dispersion and relevant electronic properties of rubrene single crystals within the GW approximation. Due to the self-energy correction, the dispersion of the highest occupied molecular orbital (HOMO) band increases by 0.10 eV compared to the dispersion of the Kohn-Sham eigenvalues within the generalized gradient approximation, and the effective hole mass consequently decreases. The resulting value of 0.90 times the electron rest mass along the Γ-Y direction in the Brillouin zone is closer to experimental measurements than that obtained from density-functional theory. The enhanced bandwidth is explained in terms of the intermolecular hybridization of the HOMO(Y) wave function along the stacking direction of the molecules. Overall, our results support the bandlike interpretation of charge-carrier transport in rubrene.

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

    PubMed Central

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

    2013-01-01

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

  19. 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.

  20. 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.

  1. The LDA+U calculation of electronic band structure of GaAs

    NASA Astrophysics Data System (ADS)

    Bahuguna, B. P.; Sharma, R. O.; Saini, L. K.

    2016-05-01

    We present the electronic band structure of bulk gallium arsenide (GaAs) using first principle approach. A series of calculations has been performed by applying norm-conserving pseudopotentials and ultrasoft non-norm-conserving pseudopotentials within the density functional theory. These calculations yield too small band gap as compare to experiment. Thus, we use semiemperical approach called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U), which is quite effective in order to describe the band gap of GaAs.

  2. 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.

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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

  8. 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

    2016-03-28

    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

  9. 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.

  10. 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)

  11. 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.

  12. Pressure Effect on Electronic Band Structure of NiAs-Type CrTe

    NASA Astrophysics Data System (ADS)

    Takagaki, Masafumi; Kawakami, Takuya; Tanaka, Norikazu; Shirai, Masafumi; Motizuki, Kazuko

    1998-03-01

    Pressure influence on the electronic band structure of NiAs-type CrTe is studied for non-magnetic, ferromagnetic and antiferromagnetic states by using a self-consistent LAPW method. The total energy is calculated as a function of the lattice spacing a, keeping the ratio c/a as the observed value. The ferromagnetic state is stable energetically among three states for a>3.83 A. For a<3.83 A, the energy of antiferromagnetic state becomes lower than that of ferromagnetic state. Therefore pressure-induced ferromagnetic→antiferromagnetic transition is expected at about 20 GP. For the ferromagnetic state, which is realized below T C=340 K, the theoretical lattice spacing a is obtained as 4.180 A, which agrees fairly well with the observed one (a obs=3.981). The magnetic moment arises from mainly Cr-site and it is remarkably reduced by the pressure as observed. A small magnetic moment is induced at Te-site in the direction antiparallel to the moment at Cr-site.

  13. Electronic band structure effects in the stopping of protons in copper

    NASA Astrophysics Data System (ADS)

    Quashie, Edwin E.; Saha, Bidhan C.; Correa, Alfredo A.

    2016-10-01

    We present an ab initio study of the electronic stopping power of protons in copper over a wide range of proton velocities v =0.02 -10 a .u . where we take into account nonlinear effects. Time-dependent density functional theory coupled with molecular dynamics is used to study electronic excitations produced by energetic protons. A plane-wave pseudopotential scheme is employed to solve the time-dependent Kohn-Sham equations for a moving ion in a periodic crystal. The electronic excitations and the band structure determine the stopping power of the material and alter the interatomic forces for both channeling and off-channeling trajectories. Our off-channeling results are in quantitative agreement with experiments, and at low velocity they unveil a crossover region of superlinear velocity dependence (with a power of ˜1.5 ) in the velocity range v =0.07 -0.3 a .u . , which we associate to the copper crystalline electronic band structure. The results are rationalized by simple band models connecting two separate regimes. We find that the limit of electronic stopping v →0 is not as simple as phenomenological models suggest and it is plagued by band-structure effects.

  14. 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.

  15. 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.

  16. Observations of Multi-band Structures in Double Star TC-1 PEACE Electron and HIA Ion Data

    NASA Astrophysics Data System (ADS)

    Mohan Narasimhan, K.; Fazakerley, A. N.; Grimald, S.; Dandouras, I. S.; Mihaljcic, B.; Kistler, L. M.; Owen, C. J.

    2015-12-01

    Several authors have reported inner magnetosphere observations of proton distributions confined to narrow energy bands in the range 1 - 25 keV (Smith and Hoffman (1974), etc). These structures have been described as "nose structures", with reference to their appearance in energy-time spectrograms and are also known as "bands" if they occur for extended periods of time. Multi-nose structures have been observed if 2 or more noses appear at the same time (Vallat et al., 2007). Gaps between "noses" (or "bands") have been explained in terms of the competing corotation, convection and magnetic gradient drifts. Charge exchange losses in slow drift paths for steady state scenarios and the role of substorm injections have also been considered (Li et al., 2000; Ebihara et al., 2004). We analyse observations of electron and ion multi-band structures frequently seen in Double-Star TC1 PEACE and HIA data. We present results from statistical surveys conducted using data from the duration of the mission. Furthermore, using a combination of both statistics and simulations, we test previous theories as to possible formation mechanisms and explore other possible explanations.

  17. 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

  18. 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.

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

    DOE PAGES

    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

  20. 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.

  1. 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

  2. Electronic and geometric structures of oligothiophenes studied by UPS and MNDO: π-band evolution and effect of disorder

    NASA Astrophysics Data System (ADS)

    Fujimoto, H.; Nagashima, U.; Inokuchi, H.; Seki, K.; Nakahara, N.; Nakayama, J.; Hoshino, M.; Fukuda, K.

    1990-01-01

    Ultraviolet photoelectron spectroscopy (UPS) has been applied to the investigation of the electronic structure of oligothiophenes with 4-8 thiophene ring. In a series of α-linked oligomers (αn, with the number of rings n = 4-8), a systematic evolution of the π band forming levels are observed in the region of 0.7-3eV below the Fermi level (EF) and the bandwidth becomes broader with n. The non-bonding π band is observed at 3.5eV below EF and its energy is almost independent of n. UPS spectra of α7 and α8 are fairly similar to the spectra of polythiophene, showing that these oligomers are good model compounds of the polymer. The effect of irregularity on the π-electron system was also studied by using oligomers which contain a β linkage or a vinylene group in the middle of the molecule. The UPS spectra showed that the β linkages significantly affect the electronic structure of polythiophene, but vinylene does not. In order to analyze the UPS spectra and to investigate the electronic structures of oligomers, the orbital energies and the geometry of these oligomers are calculated by the semi-empirical modified neglect of diatomic overlap self-consistent field molecular orbital (MNDO-SCF-MO) method. The calculated spectra using the obtained orbital energies agree well with the observed ones, particularly in the π region. It is shown from the optimized geometry that (1) αn's have planar structures and π electrons can be delocalized, (2) the oligomer with β-linkages have nonplanar structure leading to limited delocalization of π-electrons, and (3) the oligomers with a vinylene group are almost planar and the disturbance by the vinylene group on the delocalization is small.

  3. 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.

  4. 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.

  5. 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.

  6. Impurity-to-band activation energy in phosphorus doped diamond

    NASA Astrophysics Data System (ADS)

    Stenger, I.; Pinault-Thaury, M.-A.; Kociniewski, T.; Lusson, A.; Chikoidze, E.; Jomard, F.; Dumont, Y.; Chevallier, J.; Barjon, J.

    2013-08-01

    The value of the impurity-to-band activation energy EA of a dopant is a basic feature of the electrical conductivity of semiconductors. Various techniques were used to determine EA in n-type diamond doped with phosphorus, giving values of EA varying from 0.43 eV to 0.63 eV, the value EA of 0.6 eV being commonly accepted for the ionization energy of phosphorus donors in diamond. Nevertheless, up to now, the dispersion of the experimental values of EA remains unexplained. In this work, we investigate the electrical properties of a set of n-type diamond homoepitaxial films with different phosphorus concentrations by Hall effect measurements in order to deduce EA and to understand the evolution of this energy with the dopant concentration. We show that, below 2 × 1019 cm-3 phosphorus, the decrease of EA is mainly controlled by the concentration of ionized defects resulting from the donor compensation. The role of ionized defects in the decrease of EA is analyzed on the basis of existing models adapted to the case of diamond. The proposed model provides a correct description of the experimental data. It can be used to quantitatively predict the activation energy of phosphorus in n-type diamond for given donor and compensating acceptor concentrations.

  7. 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.

  8. Calibration of imaging plate for high energy electron spectrometer

    NASA Astrophysics Data System (ADS)

    Tanaka, Kazuo A.; Yabuuchi, Toshinori; Sato, Takashi; Kodama, Ryosuke; Kitagawa, Yoneyoshi; Takahashi, Teruyoshi; Ikeda, Toshiji; Honda, Yoshihide; Okuda, Shuuichi

    2005-01-01

    A high energy electron spectrometer has been designed and tested using imaging plate (IP). The measurable energy range extends from 1to100MeV or even higher. The IP response in this energy range is calibrated using electrons from L-band and S-band LINAC accelerator at energies 11.5, 30, and 100MeV. The calibration has been extended to 0.2MeV using an existing data and Monte Carlo simulation Electron Gamma Shower code. The calibration results cover the energy from 0.2to100MeV and show almost a constant sensitivity for electrons over 1MeV energy. The temperature fading of the IP shows a 40% reduction after 80min of the data taken at 22.5°C. Since the fading is not significant after this time we set the waiting time to be 80min. The oblique incidence effect has been studied to show that there is a 1/cosθ relation when the incidence angle is θ.

  9. Electron Attachment to Molecules at Low Electron Energies

    NASA Technical Reports Server (NTRS)

    Chutjian, A.; Garscadden, A.; Wadehra, J. M.

    1994-01-01

    One of the most efficient ways of producing negative ions is by the process of dissociative electron attachment to molecules. Here, a diatomic or polyatomic molecule dissociates, by the impact of a low energy electron, into component atoms (or smaller molecular species) while the incident electron attaches itself to one of the dissociating fragments.

  10. 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.

  11. The two dimensional electron system as a nanoantenna in the microwave and terahertz bands

    NASA Astrophysics Data System (ADS)

    Iñarrea, Jesús

    2011-12-01

    We study the magnetoresistance of two-dimensional electron systems under several radiation sources of different frequencies for moderate power. We use the model of radiation-driven electron orbits extended to this regime. First, we consider the case of two different radiations and we find a regime of superposition or interference of harmonic motions, i.e., a modulated magnetoresistance response with pulses and beats. Finally, we consider a multiple photoexcitation case where we propose the two-dimensional electron system as a potential nanoantenna device or ultrasensitive detector for the microwave and terahertz bands. Thus, these results could be of special interest in nanophotonics and nanoelectronics.

  12. 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.

  13. 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.

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

    DOE PAGES

    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

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. Influence of variations in the electron-electron interaction on the ground state metric space "band structure" of a two-electron magnetic system

    NASA Astrophysics Data System (ADS)

    Sharp, P. M.; D'Amico, I.

    2016-02-01

    We consider a model system of two electrons confined in a two-dimensional harmonic oscillator potential, with the electrons interacting via an α / r2 potential, and subject to a magnetic field applied perpendicular to the plane of confinement. Our results show that variations in the strength of the electron-electron interaction generate a "band structure" in ground state metric spaces, which shares many characteristics with those generated as a result of varying the confinement potential. In particular, the metric spaces for wavefunctions, particle densities, and paramagnetic current densities all exhibit distinct "bands" and "gaps". The behavior of the polar angle of the bands also shares traits with that obtained by varying the confinement potential, but the behavior of the arc lengths of the bands on the metric space spheres can be seen to be different for the two cases and opposite for a large range of angular momentum values. The findings here and in Refs. [1,2] demonstrate that the "band structure" that arises in ground state metric spaces when a magnetic field is applied is a robust feature.

  2. Electronic Band Structures and Native Point Defects of Ultrafine ZnO Nanocrystals.

    PubMed

    Zeng, Yu-Jia; Schouteden, Koen; Amini, Mozhgan N; Ruan, Shuang-Chen; Lu, Yang-Fan; Ye, Zhi-Zhen; Partoens, Bart; Lamoen, Dirk; Van Haesendonck, Chris

    2015-05-20

    Ultrafine ZnO nanocrystals with a thickness down to 0.25 nm are grown by a metalorganic chemical vapor deposition method. Electronic band structures and native point defects of ZnO nanocrystals are studied by a combination of scanning tunneling microscopy/spectroscopy and first-principles density functional theory calculations. Below a critical thickness of ∼1 nm ZnO adopts a graphitic-like structure and exhibits a wide band gap similar to its wurtzite counterpart. The hexagonal wurtzite structure, with a well-developed band gap evident from scanning tunneling spectroscopy, is established for a thickness starting from ∼1.4 nm. With further increase of the thickness to 2 nm, VO-VZn defect pairs are easily produced in ZnO nanocrystals due to the self-compensation effect in highly doped semiconductors. PMID:25923131

  3. Probing bulk defect energy bands using generalized charge pumping method

    NASA Astrophysics Data System (ADS)

    Masuduzzaman, Muhammad; Weir, Bonnie; Alam, Muhammad Ashraful

    2012-04-01

    The multifrequency charge pumping (CP) technique has long been used to probe the density of defects at the substrate-oxide interface, as well as in the bulk of the oxide of MOS transistors. However, profiling the energy levels of the defects has been more difficult due to the narrow scanning range of the voltage of a typical CP signal, and the uncertainty associated with the defect capture cross-section. In this paper, we discuss a generalized CP method that can identify defect energy bands within a bulk oxide, without requiring separate characterization of the defect capture cross-section. We use the new technique to characterize defects in both fresh and stressed samples of various dielectric compositions. By quantifying the way defects are generated as a function of time, we gain insight into the nature of defect generation in a particular gate dielectric. We also discuss the relative merits of voltage, time, and other variables of CP to probe bulk defect density, and compare the technique with related characterization approaches.

  4. 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

  5. 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.

  6. Interlayer interaction and π-band electron occupation on top layers of freshly cleaved bulk HOPG investigated with N(E) C KVV Auger electron spectroscopy

    NASA Astrophysics Data System (ADS)

    Dementjev, A. P.; Ivanov, K. E.; Tsyvkunova, E. A.

    2015-12-01

    N(E) C KVV Auger spectra (V = σsσpπ) were used for measurement of the π-band electron occupation of five outer layers on freshly cleaved bulk HOPG. The π-band electron occupation of the 1-5 graphene layers was measured relative to the electron concentration in the σp-band. In-depth π-band profiles were obtained by means of variation of the Auger electron takeoff angle within the range of 15-90°. Differences in the π-band electron occupation of the 1-5 graphene layers were determined. The π-band electron occupation varies from 0 at the top graphene layer to that of the π-band electron occupation typical for bulk HOPG at the 5th graphene layer counted from the outer surface. These results are discussed on the basis of the π-band formation under the interlayer interaction of the pz-electrons.

  7. 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).

  8. 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).

  9. 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.

  10. 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

  11. Attainment of Electron Beam Suitable for Medium Energy Electron Cooling

    SciTech Connect

    Seletskiy, Sergei M.

    2005-01-01

    Electron cooling of charged particle beams is a well-established technique at electron energies of up to 300 keV. However, up to the present time the advance of electron cooling to the MeV-range energies has remained a purely theoretical possibility. The electron cooling project at Fermilab has recently demonstrated the ¯rst cooling of 8.9 GeV/c antiprotons in the Recycler ring, and therefore, has proved the validity of the idea of relativistic electron cool- ing. The Recycler Electron Cooler (REC) is the key component of the Teva- tron Run II luminosity upgrade project. Its performance depends critically on the quality of electron beam. A stable electron beam of 4.3 MeV car- rying 0.5 A of DC current is required. The beam suitable for the Recycler Electron Cooler must have an angular spread not exceeding 200 ¹rad. The full-scale prototype of the REC was designed, built and tested at Fermilab in the Wideband laboratory to study the feasibility of attaining the high-quality electron beam. In this thesis I describe various aspects of development of the Fermilab electron cooling system, and the techniques used to obtain the electron beam suitable for the cooling process. In particular I emphasize those aspects of the work for which I was principally responsible.

  12. Microstructural evolution in adiabatic shear bands of copper at high strain rates: Electron backscatter diffraction characterization

    SciTech Connect

    Tang Lin; Chen Zhiyong; Zhan Congkun; Yang Xuyue; Liu Chuming; Cai Hongnian

    2012-02-15

    The microstructural evolution of adiabatic shear bands in annealed copper with different large strains at high strain rates has been investigated by electron backscatter diffraction. The results show that mechanical twinning can occur with minimal contribution to shear localization under dynamic loading. Elongated ultrafine grains with widths of 100-300 nm are observed during the evolution of the adiabatic shear bands. A rotational dynamic recrystallization mechanism is proposed to explain the formation of the elongated ultrafine grains. - Highlights: Black-Right-Pointing-Pointer The microstructural evolution of ASB is studied by electron backscatter diffraction. Black-Right-Pointing-Pointer Twinning can occur in ASB while the contribution to shear localization is slight. Black-Right-Pointing-Pointer Elongated ultrafine grains are observed during the evolution process of ASB. Black-Right-Pointing-Pointer A possible mechanism is proposed to explain the microstructure evolution of ASB.

  13. Room-Temperature Electron Spin Relaxation of Triarylmethyl Radicals at X- and Q-bands

    PubMed Central

    Krumkacheva, Olesya A.; Strizhakov, Rodion K.; Rogozhnikova, Olga Yu.; Troitskaya, Tatiana I.

    2016-01-01

    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 tri-ester derivatives of Finland-D36 trityl, deuterated form of OX63, 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 magnetic field: room-temperature Tm values are ~1.5-2.5 times smaller at Q-band (34 GHz, 1.2 T) compared to 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 Q-band. In agreement with this, while T1~Tm at X-band, we observe T1>Tm at Q-band due to increased contributions from incomplete motional averaging of g-anisotropy. In addition, the viscosity dependence shows that (1/Tm-1/T1) is proportional to the tumbling correlation time of trityls. Based on the analysis of previous data and results of the present work, we conclude that in general situation where spin label is at least partly mobile, X-band is most suitable for application of trityls for room-temperature pulsed EPR distance measurements. PMID:26001103

  14. 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.

  15. 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

  16. Band offset formation at semiconductor heterojunctions through density-based minimization of interface energy

    NASA Astrophysics Data System (ADS)

    Tung, Raymond T.; Kronik, Leeor

    2016-08-01

    It is well known that the magnitude of band offset (BO) at any semiconductor heterojunction is directly derivable from the distribution of charge at that interface and that the latter is decided by a minimization of total energy. However, the fact that BO formation is governed by energy minimization has not been explicitly used in theoretical BO models, likely because the equilibrium charge densities at heterojunction interfaces appear difficult to predict, except via explicit calculation. In this paper, electron densities at a large number of (100), (110), and (111) oriented heterojunctions between lattice-matched, isovalent semiconductors with the zinc blende (ZB) structure have been calculated by first-principles methods and analyzed in detail for possible common characteristics among energy-minimized densities. Remarkably, the heterojunction electron density was found to largely depend only on the immediate, local atomic arrangement. In fact, it is so much so that a juxtaposition of local electron-densities generated in oligo-cells (LEGOs) accurately reproduced the charge densities that minimize the energy for the heterojunctions. Furthermore, the charge distribution for each bulk semiconductor was found to display a striking separability of its electrostatic effect into two neutral parts, associated with the cation and the anion, which are approximately transferrable among semiconductors. These discoveries form the basis of a neutral polyhedra theory (NPT) that approximately predicts the equilibrium charge density and BO of relaxed heterojunctions from the energy minimization requirement. Well-known experimentally observed characteristics of heterojunctions, such as the insensitivity of BO to heterojunction orientation and the identity of interface bonds, the transitivity rule, etc., are all in good agreement with the NPT. Therefore, energy minimization, which essentially decides the electronic properties of all other solid and molecular systems, also governs

  17. Low energy kink in the band dispersions of Sr2 RuO 4 studied by ARPES

    NASA Astrophysics Data System (ADS)

    Kim, Chul; Kim, Choonghyun; Koh, Y. Y.; Yu, Jaejun; Arita, M.; Shimada, K.; Yoshida, Y.; Kim, C.

    2011-03-01

    In Sr 2 Ru O4 , incommensurate antiferromagnetic fluctuations (IAF) were reported to have 4 - 10 meV energy with {q} = (0.6 π , 0.6 π) while the lowest optical phonon is at 12meV. If an electron is coupled to AIF in Sr 2 Ru O4 , the electronic band dispersions will kink below 10meV. Then, one can attribute the low energy kinks below 10meV to the electron-IAF coupling. In spite of the fact that multiple kink energies were recently reported in Sr 2 Ru O4 , kinks below 10meV has not been observed. To look for the so far unobserved electron-IAF coupling in Sr 2 Ru O4 , we performed ultra high resolution angle resolved photoemission (ARPES) experiments on Sr 2 Ru O4 with clean surfaces. In the results, we observe kinks in the band dispersions at energies below 10 meV which show strong momentum dependence. To elucidate the origin of these new kinks, we compare ARPES results with inelastic neutron scattering and band calculation results.

  18. 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

  19. Quantitative measurements of Kikuchi bands in diffraction patterns of backscattered electrons using an electrostatic analyzer.

    PubMed

    Went, M R; Winkelmann, A; Vos, M

    2009-09-01

    Diffraction patterns of backscattered electrons can provide important crystallographic information with high spatial resolution. Recently, the dynamical theory of electron diffraction was applied to reproduce in great detail backscattering patterns observed in the scanning electron microscope (SEM). However, a fully quantitative comparison of theory and experiment requires angle-resolved measurements of the intensity and the energy of the backscattered electrons, which is difficult to realize in an SEM. This paper determines diffraction patterns of backscattered electrons using an electrostatic analyzer, operating at energies up to 40 keV with sub-eV energy resolution. Measurements are done for different measurement geometries and incoming energies. Generally a good agreement is found between theory and experiment. This spectrometer also allows us to test the influence of the energy loss of the detected electron on the backscattered electron diffraction pattern. It is found that the amplitude of the intensity variation decreases only slowly with increasing energy loss from 0 to 60 eV.

  20. Downfolded Self-Energy of Many-Electron Systems

    NASA Astrophysics Data System (ADS)

    Aryasetiawan, F.; Tomczak, J. M.; Miyake, T.; Sakuma, R.

    2009-05-01

    Starting from the full many-body Hamiltonian of interacting electrons the effective self-energy acting on electrons residing in a subspace of the full Hilbert space is derived. This subspace may correspond to, for example, partially filled narrow bands, which often characterize strongly correlated materials. The formalism delivers naturally the frequency-dependent effective interaction (the Hubbard U) and provides a general framework for constructing theoretical models based on the Green’s function language. It also furnishes a general scheme for first-principles calculations of complex systems in which the main correlation effects are concentrated on a small subspace of the full Hilbert space.

  1. 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

  2. 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.

  3. 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

  4. 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

    2015-12-11

    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.

  5. 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.

  6. 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.

  7. 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.

  8. The hybridizations of cobalt 3 d bands with the electron band structure of the graphene/cobalt interface on a tungsten substrate

    NASA Astrophysics Data System (ADS)

    Hwang, Jinwoong; Hwang, Choongyu; Chung, Nak-Kwan; N'Diaye, A. D.; Schmid, A. K.; Denlinger, Jonathan

    2016-08-01

    The interface between graphene and a ferromagnetic substrate has attracted recent research interests due to its potential for spintronic applications. We report an angle-resolved photoemission spectroscopy study on the interface between graphene and cobalt epitaxially grown on a tungsten substrate. We find that the electron band structure of the interface exhibits clear discontinuities at the crossing points with cobalt 3 d bands. These observations indicate strong hybridizations between the electronic states in the interface and provide an important clue to understand the intriguing electromagnetic properties of the graphene/ferromagnet interface.

  9. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2014-08-01

    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.

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

    PubMed

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

    2014-08-07

    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.

  12. A New Q-Band EPR Probe for Quantitative Studies of Even Electron Metalloproteins

    NASA Astrophysics Data System (ADS)

    Petasis, D. T.; Hendrich, M. P.

    1999-02-01

    Existing Q-band (35 GHz) EPR spectrometers employ cylindrical cavities for more intense microwave magnetic fields B1, but are so constructed that only one orientation between the external field B and B1is allowed, namely the B ⊥ B1orientation, thus limiting the use of the spectrometer to measurements on Kramers spin systems (odd electron systems). We have designed and built a Q-band microwave probe to detect EPR signals in even electron systems, which operates in the range 2 K ≤ T ≤ 300 K for studies of metalloprotein samples. The cylindrical microwave cavity operates in the TE011mode with cylindrical wall coupling to the waveguide, thus allowing all orientations of the external magnetic field B relative to the microwave field B1. Such orientations allow observation of EPR transitions in non-Kramers ions (even electron) which are either forbidden or significantly weaker for B ⊥ B1. Rotation of the external magnetic field also permits easy differentiation between spin systems from even and odd electron oxidation states. The cavity consists of a metallic helix and thin metallic end walls mounted on epoxy supports, which allows efficient penetration of the modulation field. The first quantitative EPR measurements from a metalloprotein (Hemerythrin) at 35 GHz with B1‖ B are presented.

  13. 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.

  14. 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…

  15. Asymmetric band profile of the Soret band of deoxymyoglobin is caused by electronic and vibronic perturbations of the heme group rather than by a doming deformation

    NASA Astrophysics Data System (ADS)

    Schweitzer-Stenner, Reinhard; Gorden, John Paul; Hagarman, Andrew

    2007-10-01

    We measured the Soret band of deoxymyoglobin (deoxyMb), myoglobin cyanide (MbCN), and aquo-metmyoglobin (all from horse heart) with absorption and circular dichroism (CD) spectroscopies. A clear non-coincidence was observed between the absorption and CD profiles of deoxyMb and MbCN, with the CD profiles red- and blueshifted with respect to the absorption band position, respectively. On the contrary, the CD and absorption profiles of aquametMb were nearly identical. The observed noncoincidence indicates a splitting of the excited B state due to heme-protein interactions. CD and absorption profiles of deoxyMb and MbCN were self-consistently analyzed by employing a perturbation approach for weak vibronic coupling as well as the relative intensities and depolarization ratios of seven bands in the respective resonance Raman spectra measured with B-band excitation. The respective By component was found to dominate the observed Cotton effect of both myoglobin derivatives. The different signs of the noncoincidences between CD and absorption bands observed for deoxyMb and MbCN are due to different signs of the respective matrix elements of A1g electronic interstate coupling, which reflects an imbalance of Gouterman's 50:50 states. The splitting of the B band reflects contributions from electronic and vibronic perturbations of B1g symmetry. The results of our analysis suggest that the broad and asymmetric absorption band of deoxyMb results from this band splitting rather than from its dependence on heme doming. Thus, we are able to explain recent findings that the temperature dependences of CO rebinding to myoglobin and the Soret band profile are uncorrelated[Ormos et al., Proc. Natl. Acad. Sci U.S.A. 95, 6762 (1998)].

  16. Tailoring the conduction band of titanium oxide by doping tungsten for efficient electron injection in a sensitized photoanode.

    PubMed

    Cant, Alex M; Huang, Fuzhi; Zhang, Xiao Li; Chen, Yang; Cheng, Yi-Bing; Amal, Rose

    2014-04-01

    Aiming to overcome the current limits for dye-sensitized solar cells (DSSC) to reach a higher solar energy conversion efficiency, this work set out to investigate the feasibility of combining a variety of preparation techniques that can finely tailor the optical and electrochemical properties of the photoanode material. The obtained tungsten doped mesoporous titania spheres exhibited significant enhancements of photocurrent and open-circuit voltage leading to an over 15% increase in cell efficiency. With a single layer 12 μm film, the W-doped photoanode reached a solar energy conversion efficiency of 8.9% which is far greater than a 5.7% efficiency obtained by the photoanode film prepared from Degussa P25 TiO2 nanoparticles. This was greatly attributed to the superior light scattering effect from the mesostructure and the increased electron injection driving-force from the down-shifted conduction band after doping.

  17. Energy efficiency of electron plasma emitters

    SciTech Connect

    Zalesski, V. G.

    2011-12-15

    Electron emission influence from gas-discharge plasma on plasma emitter energy parameters is considered. It is shown, that electron emission from plasma is accompanied by energy contribution redistribution in the gas-discharge from plasma emitter supplies sources-the gas-discharge power supply and the accelerating voltage power supply. Some modes of electron emission as a result can be realized: 'a probe measurements mode,' 'a transitive mode,' and 'a full switching mode.'.

  18. 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.

  19. 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 .

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

    NASA Astrophysics Data System (ADS)

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

    2014-08-01

    Impact of Bi incorporation into (Ga,Mn)As layers on their electronic- and band-structures as well as their magnetic and structural properties has been studied. Homogenous (Ga,Mn)(Bi,As) layers of high structural perfection have been grown by the low-temperature molecular-beam epitaxy technique. Post-growth annealing treatment of the layers results in an improvement of their structural and magnetic properties and an increase in the hole concentration in the layers. The modulation photoreflectance spectroscopy results are consistent with the valence-band model of hole-mediated ferromagnetism in the layers. This material combines the properties of (Ga,Mn)As and Ga(Bi,As) ternary compounds and offers the possibility of tuning its electrical and magnetic properties by controlling the alloy composition.

  1. Electronic Properties of ZnO: Band Structure and Directional Compton Profiles

    NASA Astrophysics Data System (ADS)

    Sharma, G.; Mishra, M. C.; Dhaka, M. S.; Kothari, R. K.; Joshi, K. B.; Sharma, B. K.

    2013-12-01

    The electronic band structure and directional Compton profiles (DCPs) of ZnO are studied in this work. Calculations are performed considering a set of three schemes based on density functional theory (DFT), the Hartree-Fock (HF) method, and a hybrid scheme. All band structures predict direct bandgaps. The best agreement with experiment is, however, shown by the hybrid scheme. The three schemes are also applied to compute DCPs along [100], [110], and [001] directions. These are compared with measurements made on single crystals of ZnO employing a 59.54 keV gamma-ray Compton spectrometer. Calculations overestimate the momentum density in the low-momentum region while underestimate the anisotropies. Positions of extremes in anisotropies deduced from calculations are well reproduced by the measured anisotropies in some cases. Within the experimental limits, the DCPs from the HF method are in better agreement with the measurements compared with DFT.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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

  10. 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.

  11. Electronic Spectroscopy of [FePAH](+) Complexes in the Region of the Diffuse Interstellar Bands: Multireference Wave Function Studies on [FeC6H6](+).

    PubMed

    Lanza, Mathieu; Simon, Aude; Ben Amor, Nadia

    2015-06-11

    The low-energy states and electronic spectrum in the near-infrared-visible region of [FeC6H6](+) are studied by theoretical approaches. An exhaustive exploration of the potential energy surface of [FeC6H6](+) is performed using the density functional theory method. The ground state is found to be a (4)A1 state. The structures of the lowest energy states ((4)A2 and (4)A1) are used to perform multireference wave function calculations by means of the multistate complete active space with perturbation at the second order method. Contrary to the density functional theory results ((4)A1 ground state), multireference perturbative calculations show that the (4)A2 state is the ground state. The vertical electronic spectrum is computed and compared with the astronomical diffuse interstellar bands, a set of near-infrared-visible bands detected on the extinction curve in our and other galaxies. Many transitions are found in this domain, corresponding to d → d, d → 4s, or d → π* excitations, but few are allowed and, if they are, their oscillation strengths are small. Even though some band positions could match some of the observed bands, the relative intensities do not fit, making the contribution of the [Fe-C6H6](+) complexes to the diffuse interstellar bands questionable. This work, however, lays the foundation for the studies of polycyclic aromatic hydrocarbons (PAHs) complexed to Fe cations that are more likely to possess d → π* and π → π* transitions in the diffuse interstellar bands domain. PAH ligands indeed possess a larger number of π and π* orbitals, respectively, higher and lower in energy than those of C6H6, which are expected to lead to lower energy d → π* and π → π* transitions in [FePAH](+) than in [FeC6H6](+) complexes.

  12. Electronic Spectroscopy of [FePAH](+) Complexes in the Region of the Diffuse Interstellar Bands: Multireference Wave Function Studies on [FeC6H6](+).

    PubMed

    Lanza, Mathieu; Simon, Aude; Ben Amor, Nadia

    2015-06-11

    The low-energy states and electronic spectrum in the near-infrared-visible region of [FeC6H6](+) are studied by theoretical approaches. An exhaustive exploration of the potential energy surface of [FeC6H6](+) is performed using the density functional theory method. The ground state is found to be a (4)A1 state. The structures of the lowest energy states ((4)A2 and (4)A1) are used to perform multireference wave function calculations by means of the multistate complete active space with perturbation at the second order method. Contrary to the density functional theory results ((4)A1 ground state), multireference perturbative calculations show that the (4)A2 state is the ground state. The vertical electronic spectrum is computed and compared with the astronomical diffuse interstellar bands, a set of near-infrared-visible bands detected on the extinction curve in our and other galaxies. Many transitions are found in this domain, corresponding to d → d, d → 4s, or d → π* excitations, but few are allowed and, if they are, their oscillation strengths are small. Even though some band positions could match some of the observed bands, the relative intensities do not fit, making the contribution of the [Fe-C6H6](+) complexes to the diffuse interstellar bands questionable. This work, however, lays the foundation for the studies of polycyclic aromatic hydrocarbons (PAHs) complexed to Fe cations that are more likely to possess d → π* and π → π* transitions in the diffuse interstellar bands domain. PAH ligands indeed possess a larger number of π and π* orbitals, respectively, higher and lower in energy than those of C6H6, which are expected to lead to lower energy d → π* and π → π* transitions in [FePAH](+) than in [FeC6H6](+) complexes. PMID:25850680

  13. 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

    ... 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...

  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. Impact of Mg concentration on energy-band-depth profile of Mg-doped InN epilayers analyzed by hard X-ray photoelectron spectroscopy

    SciTech Connect

    Imura, M.; Tsuda, S.; Nagata, T.; Takeda, H.; Liao, M. Y.; Koide, Y.; Yang, A. L.; Yamashita, Y.; Yoshikawa, H.; Kobayashi, K.; Kaneko, M.; Uematsu, N.; Wang, K.; Araki, T.; Nanishi, Y.

    2013-10-14

    The electronic structures of Mg-doped InN (Mg-InN) epilayers with the Mg concentration, [Mg], ranging from 1 × 10{sup 19} to 5 × 10{sup 19} cm{sup −3} were systematically investigated by soft and hard X-ray photoelectron spectroscopies. The angle-resolved results on the core-level and valence band photoelectron spectra as a function of [Mg] revealed that the energy band of Mg-InN showed downward bending due to the n{sup +} surface electron accumulation and p type layers formed in the bulk. With an increase in [Mg], the energy-band changed from monotonic to two-step n{sup +}p homojunction structures. The oxygen concentration rapidly increased at the middle-bulk region (∼4.5 to ∼7.5 nm) from the surface, which was one of the reasons of the transformation of two-step energy band.

  16. Co-axial Ka-band Free Electron Maser Using Two-dimensional Feedback

    SciTech Connect

    Phelps, A. D. R.; Konoplev, I. V.; McGrane, P.; Cross, A. W.; He, W.; Whyte, C. G.; Ronald, K.; Thumm, M. K.; Ginzburg, N. S.; Peskov, N. Yu.; Sergeev, A. S.

    2006-01-03

    The first successful experimental studies of microwave radiation from a co-axial Free-Electron Maser (FEM) based on two-dimensional (2D) distributed feedback have been recently conducted. This paper contains a description of the experimental set-up and the results obtained. The high-power pulsed power supply and high-current accelerator (HCA) developed and used to drive the FEM are discussed. The results of the experimental study of the FEM operating in the Ka frequency band are presented and compared with theoretical predictions.

  17. 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.

  18. Compressive straining of bilayer phosphorene leads to extraordinary electron mobility at a new conduction band edge.

    PubMed

    Morgan Stewart, Henry; Shevlin, Stephen A; Catlow, C Richard A; Guo, Zheng Xiao

    2015-03-11

    By means of hybrid DFT calculations and the deformation potential approximation, we show that bilayer phosphorene under slight compression perpendicular to its surface exhibits extraordinary room temperature electron mobility of order 7 × 10(4) cm(2) V(-1) s(-1). This is approximately 2 orders of magnitude higher than is widely reported for ground state phosphorenes and is the result of the emergence of a new conduction band minimum that is decoupled from the in-plane acoustic phonons that dominate carrier scattering.

  19. 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.

  20. Electronic structure and electron energy-loss spectroscopy of ZrO2 zirconia

    NASA Astrophysics Data System (ADS)

    Dash, L. K.; Vast, Nathalie; Baranek, Philippe; Cheynet, Marie-Claude; Reining, Lucia

    2004-12-01

    The atomic and electronic structures of zirconia are calculated within density functional theory, and their evolution is analyzed as the crystal-field symmetry changes from tetrahedral [cubic (c-ZrO2) and tetragonal (t-ZrO2) phases] to octahedral (hypothetical rutile ZrO2 ), to a mixing of these symmetries (monoclinic phase, m-ZrO2 ). We find that the theoretical bulk modulus in c-ZrO2 is 30% larger than the experimental value, showing that the introduction of yttria in zirconia has a significant effect. Electronic structure fingerprints which characterize each phase from their electronic spectra are identified. We have carried out electron energy-loss spectroscopy experiments at low momentum transfer and compared these results to the theoretical spectra calculated within the random phase approximation. We show a dependence of the valence and 4p ( N2,3 edge) plasmons on the crystal structure, the dependence of the latter being brought into the spectra by local-field effects. Last, we attribute low energy excitations observed in EELS of m-ZrO2 to defect states 2eV above the top of the intrinsic valence band, and the EELS fundamental band gap value is reconciled with the 5.2 or 5.8eV gaps determined by vacuum ultraviolet spectroscopy.

  1. Electronic energy loss spectra from mono-layer to few layers of phosphorene

    NASA Astrophysics Data System (ADS)

    Mohan, Brij; Thakur, Rajesh; Ahluwalia, P. K.

    2016-05-01

    Using first principles calculations, electronic and optical properties of few-layers phosphorene has been investigated. Electronic band structure show a moderate band gap of 0.9 eV in monolayer phosphorene which decreases with increasing number of layers. Optical properties of few-layers of phosphorene in infrared and visible region shows tunability with number of layers. Electron energy loss function has been plotted and huge red shift in plasmonic behaviours is found. These tunable electronic and optical properties of few-layers of phosphorene can be useful for the applications of optoelectronic devices.

  2. 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

  3. 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.

  4. 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.

  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

    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.

  7. 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.

  8. 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.

  9. Coherent phonon spectroscopy characterization of electronic bands at buried semiconductor heterointerfaces

    NASA Astrophysics Data System (ADS)

    Ishioka, Kunie; Brixius, Kristina; Beyer, Andreas; Rustagi, Avinash; Stanton, Christopher J.; Stolz, Wolfgang; Volz, Kerstin; Höfer, Ulrich; Petek, Hrvoje

    2016-02-01

    We demonstrate an all-optical approach to probe electronic band structure at buried interfaces involving polar semiconductors. Femtosecond optical pulses excite coherent phonons in epitaxial GaP films grown on Si(001) substrate. We find that the coherent phonon amplitude critically depends on the film growth conditions, specifically in the presence of antiphase domains, which are independently characterized by transmission electron microscopy. We determine the Fermi levels at the buried interface of GaP/Si from the coherent phonon amplitudes and demonstrate that the internal electric fields are created in the nominally undoped GaP films as well as the Si substrates, possibly due to the carrier trapping at the antiphase boundaries and/or at the interface.

  10. Low-energy electron interactions with biomolecules

    NASA Astrophysics Data System (ADS)

    Winstead, Carl

    2012-06-01

    Low-energy electron interactions with biomolecules have been the focus of sustained attention over the past decade. The demonstration by Sanche and coworkers that even subexcitation and subionization electrons can induce strand breaks in DNA opened a new frontier in understanding radiation damage to living systems. Many studies of DNA subunits and their analogues, both experimental and theoretical, have elucidated likely mechanisms by which slow electrons attach to and disrupt DNA, although the full picture is far from clear and some elements of it remain controversial. Increasing attention is also being given to low-energy electron collisions with amino acids in order to explore possible mechanisms of electron-mediated radiation damage to proteins. In a completely different context, electron-biomolecule collisions are fundamental to spark ignition and cumbustion of biofuels such as methanol and ethanol. Not to be overlooked, either, is the simplest but most ubiquitous biomolecule of all, water, whose low-energy electron cross sections remain surprisingly ill-characterized. This talk will survery recent ab initio computational studies using the Schwinger multichannel method of DNA- and protein-related molecules, alcohols, and water. Much of the work to be presented was carried out in collaboration with experimentalists who undertook complementary measurements, allowing for useful comparisons to be made. Although the primary focus will be on electronically elastic collisions relevant to dissociative attachment and electron transport, electron-impact excitation cross sections for water will be presented and discussed.

  11. Crystal field splitting of the 4f 5d electronic configuration of Pr 3+ ions in wide band gap fluoride dielectric crystals

    NASA Astrophysics Data System (ADS)

    Sarantopoulou, E.; Kollia, Z.; Cefalas, A. C.; Semashko, V. V.; Yu. Abdulsabirov, R.; Naumov, A. K.; Korableva, S. L.; Szczurek, T.; Kobe, S.; McGuiness, P. J.

    2002-07-01

    The absorption and the laser-induced fluorescence spectra of Pr 3+ ion in YF 3, LaF 3, KY 3 F 10 and LiLuF 4, single crystal hosts were obtained in the vacuum ultraviolet region of the spectrum. The energy position and the spacing of the levels of the 4f 5d electronic configuration depend on the host matrix. In addition, strong vacuum ultraviolet emission bands were observed, following crystal excitation at 157 nm with the molecular fluorine laser. The emission bands were due to the interconfigurational 4 f 5 d→4 f2 dipole-allowed transitions in Pr 3+ ions, and they were assigned to the transitions between the edge of the lowest Stark component of the 4f 5d electronic configuration and the levels of the 4f 2 electronic configuration. The VUV spectra can be interpreted by applying the crystal field model, and taking into consideration that lanthanide contraction of the 4f n-1 5d electronic configurations of the rare earth ions, and shielding of the positive ion charge from the electrons in the 4f n electronic configuration is taking place. Finally, a new method for monitoring the concentration of the rare earth ions in wide band gap fluoride dielectric crystals in a non-destructive way, by measuring magnetic dipole moments with the vibrating sample magnetometer (VSM) method, is presented for the first time to our knowledge for this type of crystals.

  12. 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.

  13. Development of high power THz-TDS system based on S-band compact electron linac

    NASA Astrophysics Data System (ADS)

    Kuroda, R.; Sei, N.; Oka, T.; Yasumoto, M.; Toyokawa, H.; Ogawa, H.; Koike, M.; Yamada, K.; Sakai, F.

    2008-10-01

    The high power terahertz (THz)-time domain spectroscopy (TDS) system has been designed based on S-band compact electron linac at Advanced Industrial Science and Technology (AIST). The THz pulse is expected to have the peak power of about 25 kW with frequency range 0.1-2 THz using the 40 MeV electron beam which has about 1 nC bunch charge with 300 fs bunch length (rms). The aptitude discussion of the EO sampling method with ZnTe crystal was accomplished to apply to our THz-TDS system. The preliminary experiment of the absorption measurements of P-PPV on the Si wafer has been successfully demonstrated using the 0.1 THz coherent synchrotron radiation (CSR) pulse and W-band rf detector. It is confirmed that the intense of the THz pulse is enough to perform the THz-TDS analysis of the sample on the Si wafer. In near future, the investigation of the un-researched materials will be started in the frequency range 0.1-2 THz with our high power THz-TDS system.

  14. 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)

  15. Design, realization and test of C-band accelerating structures for the SPARC_LAB linac energy upgrade

    NASA Astrophysics Data System (ADS)

    Alesini, D.; Bellaveglia, M.; Biagini, M. E.; Boni, R.; Brönnimann, M.; Cardelli, F.; Chimenti, P.; Clementi, R.; Di Pirro, G.; Di Raddo, R.; Ferrario, M.; Ficcadenti, L.; Gallo, A.; Kalt, R.; Lollo, V.; Palumbo, L.; Piersanti, L.; Schilcher, T.

    2016-11-01

    The energy upgrade of the SPARC_LAB photo-injector at LNF-INFN (Frascati, Italy) has been originally conceived replacing one low gradient (13 MV/m) 3 m long SLAC type S-band traveling wave (TW) section with two 1.4 m long C-band accelerating sections. Due to the higher gradients reached by such structures, a higher energy beam can be obtained within the same accelerator footprint length. The use of C-band structures for electron acceleration has been adopted in a few FEL linacs in the world, among others, the Japanese Free Electron Laser at SPring-8 and the SwissFEL at Paul Scherrer Institute (PSI). The C-band sections are traveling wave, constant impedance structures with symmetric input and output axial couplers. Their design has been optimized for the operation with a SLED RF pulse compressor. In this paper we briefly review their design criteria and we focus on the construction, tuning, low and high-power RF tests. We also illustrate the design and realization of the dedicated low level RF system that has been done in collaboration with PSI in the framework of the EU TIARA project. Preliminary experimental results appear to confirm the operation of such structures with accelerating gradients larger than 35 MV/m.

  16. 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.

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

    NASA Technical Reports Server (NTRS)

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

    1985-01-01

    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.

  18. 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)

  19. Atomic electron binding energies in fermium

    SciTech Connect

    Das, M.P.

    1981-02-01

    Calculations of the binding energies of electrons in fermium by using a relativistic local-density functional theory are reported. It is found that relaxation effects are nonnegligible for inner core orbitals. Calculated orbital binding energies are compared with those due to nonlocal Dirac-Fock calculations and also with those determined experimentally from conversion electron spectroscopy. Finally the usefulness of the local-density approximation for the study of heavy atomic and condensed systems is discussed.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Tokomak disruption runaway electron beam energy deposition

    NASA Astrophysics Data System (ADS)

    Lei, Yian

    2012-10-01

    Disruption is one of the major concerns in magnetic confinement fusion (MCF) research. People believe the energetic runaway electron beam can damage the first wall by depositing most of its energy to certain region as heat, melting the wall. However, as the energy of the beam electron is very high (up to 50 MeV), most of the beam energy should be converted as gamma radiation and escape, and the fraction of thermal energy deposition is relatively small. We will calculate the runaway electron energy deposition in typical first wall configurations in ITER disruption scenario, and give the temperature profile of the wall. We will also calculate the bremsstrahlung gamma ray spectra of the beam and discuss the consequences.

  5. Energy Bands and Thermoelectricity of Filled Skutterudite EuRu4As_{12}

    NASA Astrophysics Data System (ADS)

    Shankar, A.; Rai, D. P.; Sandeep; Khenata, R.; Thapa, R. K.; Mandal, P. K.

    2016-11-01

    Density functional theory-based calculations of the elastic and electronic properties with magnetic moments of the filled skutterudite EuRu4As_{12} have been performed in its ferromagnetic ground state. The full-potential linearized augmented plane wave (FP-LAPW) method has been used for the study presented here. The numerical values of the elastic parameters are estimated within the framework of the Voigt-Reuss-Hill approximations. The energy band structure calculation performed near the Fermi energy level shows the metallic nature of the material with a high value of Seebeck coefficient ( S). The presence of an exchange splitting of Eu-4 f states suggests their appreciable contribution toward the magnetic behavior. The analysis of the thermal transport properties confirms the result obtained from the electronic structure calculation with Seebeck coefficient of 118 μ{V/K} and the figure of merit ( ZT) value of 0.51, at room temperature. The estimated values of S and ZT indicate the possibility of the thermoelectric applications of the sample material.

  6. 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.

  7. 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

  8. 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

  9. 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).

  10. Electron Emission Sites on Carbon Nanotubes and the Energy Spectra

    NASA Astrophysics Data System (ADS)

    Oshima, Chuhei; Matsuda, Kohei; Kona, Takayuki; Mogami, Yuhta; Komaki, Masashi; Murata, Yoshitaka; Yamashita, Tetsutane; Saito, Yahachi; Hata, Koichi; Takakura, Akihiro

    2001-11-01

    Two kinds of electron emission sites on carbon nanotubes have been clarified; one is a nanoprotrusion exhibiting deformed honeycomb structures composed of carbon hexagons,pentagons and possibly heptagons. The other is either an edged species or adsorbates. The emission spectra show two characteristic features; a broad main peak as compared with theoretical curves based on Fowler-Nordheim theory, and an additional shoulder at about 0.5 eV from EF, of which the features are observed independent of the emission direction. The broad main peak may indicate that energy band bending occurs near the emission sites.

  11. 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…

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Temperature dependence of Q-band electron paramagnetic resonance spectra of nitrosyl heme proteins.

    PubMed Central

    Flores, M; Wajnberg, E; Bemski, G

    1997-01-01

    The Q-band (35 GHz) electron paramagnetic resonance (EPR) spectra of nitrosyl hemoglobin (HbNO) and nitrosyl myoglobin (MbNO) were studied as a function of temperature between 19 K and 200 K. The spectra of both heme proteins show two classes of variations as a function of temperature. The first one has previously been associated with the existence of two paramagnetic species, one with rhombic and the other with axial symmetry. The second one manifests itself in changes in the g-factors and linewidths of each species. These changes are correlated with the conformational substates model and associate the variations of g-values with changes in the angle of the N(his)-Fe-N(NO) bond in the rhombic species and with changes in the distance between Fe and N of the proximal (F8) histidine in the axial species. PMID:9414233

  20. Pressure-induced transition from localized electron toward band antiferromagnetism in LaMnO(3).

    PubMed

    Zhou, J-S; Goodenough, J B

    2002-08-19

    The temperature dependence of the ac susceptibility under pressure has been used to track the Néel temperature T(N) of the Mott insulators LaMnO3, CaMnO3, and YCrO3. Bloch's rule relating T(N) to volume V, viz., alpha=dlog(T(N)/dlog(V=-3.3, is obeyed in YCrO3 and CaMnO3; it fails in LaMnO3. This breakdown is interpreted to be due to a sharp increase in the factor [U(-1)+(2Delta)(-1)] entering the superexchange perturbation formula. A first-order change at 7 kbar indicates that the transition from localized-electron to band magnetism is not smooth.

  1. A Local-Density Band Theory for the Fermi Surface of the Heavy-Electron Compound CeRu2Si2

    NASA Astrophysics Data System (ADS)

    Yamagami, Hiroshi; Hasegawa, Akira

    1993-02-01

    On the basis of the itinerant-electron model for the 4f electrons, the energy band structure and the Fermi surface are calculated for the metamagnetic heavy-electron compound CeRu2Si2 having the low-temperature electronic specific heat coefficient γ of 350 mJ/K2 mol. by a self-consistent symmetrized relativistic APW method with the exchange and correlation potential in a local-density approximation. The main Fermi surface consists of a large closed hole sheet and a complicated electron sheet like a jungle gym. The Fermi surface topology is consistent with the experimental result for the high-field magneto-resistance. By comparison with the electronic structure of LaRu2Si2, effects of the 4f bands on the Bloch states on the Fermi surface in CeRu2Si2 are investigated in detail. Strong evidences for existence of the electron sheet are found in available experimental de Haas-van Alphen frequencies. The enhancement factor for γ is estimated as 38.

  2. Electronic structure of Pt based topological Heusler compounds with C1{sub b} structure and 'zero band gap'

    SciTech Connect

    Ouardi, Siham; Shekhar, Chandra; Fecher, Gerhard H.; Kozina, Xeniya; Stryganyuk, Gregory; Felser, Claudia; Ueda, Shigenori; Kobayashi, Keisuke

    2011-05-23

    Besides of their well-known wide range of properties it was recently shown that many of the heavy Heusler semiconductors with 1:1:1 composition and C1{sub b} structure exhibit a zero band gap behavior and are topological insulators induced by their inverted band structure. In the present study, the electronic structure of the Heusler compounds PtYSb and PtLaBi was investigated by bulk sensitive hard x-ray photoelectron spectroscopy. The measured valence band spectra are clearly resolved and in well agreement to the first-principles calculations of the electronic structure of the compounds. The experimental results give clear evidence for the zero band gap state.

  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. 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.

  5. Image simulation for electron energy loss spectroscopy

    DOE PAGES

    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

  6. 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.

  7. Improved cache performance in Monte Carlo transport calculations using energy banding

    NASA Astrophysics Data System (ADS)

    Siegel, A.; Smith, K.; Felker, K.; Romano, P.; Forget, B.; Beckman, P.

    2014-04-01

    We present an energy banding algorithm for Monte Carlo (MC) neutral particle transport simulations which depend on large cross section lookup tables. In MC codes, read-only cross section data tables are accessed frequently, exhibit poor locality, and are typically too much large to fit in fast memory. Thus, performance is often limited by long latencies to RAM, or by off-node communication latencies when the data footprint is very large and must be decomposed on a distributed memory machine. The proposed energy banding algorithm allows maximal temporal reuse of data in band sizes that can flexibly accommodate different architectural features. The energy banding algorithm is general and has a number of benefits compared to the traditional approach. In the present analysis we explore its potential to achieve improvements in time-to-solution on modern cache-based architectures.

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. An electron energy-loss study of picene and chrysene based charge transfer salts

    NASA Astrophysics Data System (ADS)

    Müller, Eric; Mahns, Benjamin; Büchner, Bernd; Knupfer, Martin

    2015-05-01

    The electronic excitation spectra of charge transfer compounds built from the hydrocarbons picene and chrysene, and the strong electron acceptors F4TCNQ (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.

  14. An electron energy-loss study of picene and chrysene based charge transfer salts.

    PubMed

    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 F4TCNQ (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.

  15. 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.

  16. Longitudinal spin relaxation of donor-bound electrons in direct band-gap semiconductors

    NASA Astrophysics Data System (ADS)

    Linpeng, Xiayu; Karin, Todd; Durnev, M. V.; Barbour, Russell; Glazov, M. M.; Sherman, E. Ya.; Watkins, S. P.; Seto, Satoru; Fu, Kai-Mei C.

    2016-09-01

    We measure the donor-bound electron longitudinal spin-relaxation time (T1) as a function of magnetic field (B ) in three high-purity direct band-gap semiconductors: GaAs, InP, and CdTe, observing a maximum T1 of 1.4, 0.4, and 1.2 ms, respectively. In GaAs and InP at low magnetic field, up to ˜2 T, the spin-relaxation mechanism is strongly density and temperature dependent and is attributed to the random precession of the electron spin in hyperfine fields caused by the lattice nuclear spins. In all three semiconductors at high magnetic field, we observe a power-law dependence T1∝B-ν with 3 ≲ν ≲4 . Our theory predicts that the direct spin-phonon interaction is important in all three materials in this regime in contrast to quantum dot structures. In addition, the "admixture" mechanism caused by Dresselhaus spin-orbit coupling combined with single-phonon processes has a comparable contribution in GaAs. We find excellent agreement between high-field theory and experiment for GaAs and CdTe with no free parameters, however a significant discrepancy exists for InP.

  17. Electronic Bands of ScC in the Region 620 - 720 NM

    NASA Astrophysics Data System (ADS)

    Chen, Chiao-Wei; Merer, Anthony; Hsu, Yen-Chu

    2016-06-01

    ScC molecules have been observed by laser-induced fluorescence, following the reaction of laser-ablated scandium metal with acetylene under supersonic jet-cooled conditions. Rotational analyses have been carried out for about 40 bands of Sc{}12C and Sc{}13C in the region 14000 - 16000 cm-1. Two lower states are found, with Ω = 3/2 and 5/2, indicating that the ground state is ^4Π_i or ^2Δ. As yet we cannot distinguish between these alternatives, but note that the ground state of the isoelectronic YC molecule is ^4Π_i. The ground state bond length in ScC is 1.95{}_5 Å, and the vibrational frequency is 712 cm-1. At least eight electronic transitions occur in the region studied, the majority obeying the selection rule ΔΩ = +1. Rotational perturbations are widespread, consistent with a high density of excited electronic states. B. Simard, P.A. Hackett and W.J. Balfour, Chem. Phys. Lett., 230, 103 (1994).

  18. On Puthoff's Semiclassical Electron and Vacuum Energy

    NASA Astrophysics Data System (ADS)

    Pereira, N. R.

    2016-09-01

    A possible connection between a point electron and vacuum energy was recently claimed by Puthoff (Int. J. Theor. Phys. 46, 3005 (2007)). He envisions a point electron as an ideally conducting spherical shell with a distributed charge on the surface, in equilibrium with the radiation pressure from electromagnetic vacuum fluctuations on the outside, and claims that his analysis demonstrates the reality of high-energy-density vacuum fluctuation fields. The present paper finds, instead, that the analysis is meaningless without specific knowledge on the cutoff frequency that is a free parameter in the model.

  19. 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.

  20. An electric field tunable energy band gap at silicene/(0001) ZnS interfaces.

    PubMed

    Houssa, M; van den Broek, B; Scalise, E; Pourtois, G; Afanas'ev, V V; Stesmans, A

    2013-03-21

    The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V Å(-1), and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices.

  1. 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.

  2. Low-energy electron-atom bremsstrahlung

    NASA Technical Reports Server (NTRS)

    Gould, R. J.

    1986-01-01

    This paper extends recent work providing an elementary calculation of bremsstrahlung and opacity associated with the scattering of low-energy electrons by neutral atoms and molecules. The method applies when the scattering potential is 'hard' or when the collision time is short, applying the classical soft-photon emission probability formula for arbitrary bremsstrahlung photon energy. However, now, in addition to correcting the probability factor for finite bremsstrahlung photon energy, another factor corrects for the reduced phase space available to the outgoing electron. The bremsstrahlung cross section and opacity are then computed directly from the elastic scattering cross section, determined experimentally or calculated; a small (approximately 10 percent) correction is computed from the anisotropic term in the elastic scattering cross section. The opacity is evaluated for electron scattering by H, He, and H2 using experimentally determined values for the elastic scattering cross section, and is compared with more elaborate calculations. The agreement is good (within 10 percent), indicating an accuracy for the general method comparable to variations among the results of different elaborate theoretical computations. The agreement seems to validate the basic approximation of short collision time even at large bremsstrahlung photon energy for electron energies and temperatures up to a few eV.

  3. 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.

  4. 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.

  5. Emittance and Energy Measurements of Low-Energy Electron Beam Using Optical Transition Radiation Techniques

    NASA Astrophysics Data System (ADS)

    Sakamoto, Fumito; Iijima, Hokuto; Dobashi, Katsuhiro; Imai, Takayuki; Ueda, Toru; Watanabe, Takahiro; Uesaka, Mitsuru

    2005-03-01

    Emittance and energy of an electron beam in the range of 8 to 22 MeV were measured via optical transition radiation (OTR) techniques. The beam divergence effect on observations of the far-field OTR image at low energies was studied by means of numerical analysis. The numerical analysis indicates that if the beam divergence is under 1.5 mrad, a simultaneous single-shot measurement of emittance and energy is possible. The results of the single-shot experiment agree with independent measurements conducted using the quadrupole scan method and an electron spectrometer. The experiments were performed with an S-band linac at the Nuclear Engineering Research Laboratory, The University of Tokyo (UTNL).

  6. 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

  7. Comprehensive studies of the electronic structure of pristine and potassium doped chrysene investigated by electron energy-loss spectroscopy.

    PubMed

    Roth, Friedrich; Mahns, Benjamin; Schönfelder, Ronny; Hampel, Silke; Nohr, Markus; Büchner, Bernd; Knupfer, Martin

    2012-09-21

    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 K(2.7)chrysene. 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. 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.

  9. 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.

  10. Energy Band and Josephson Dynamics of Spin-Orbit Coupled Bose-Einstein Condensates

    NASA Astrophysics Data System (ADS)

    Zhang, Xin; Yu, Zi-Fa; Xue, Ju-Kui

    2015-10-01

    We theoretically investigate the energy band structure and Josephson dynamics of a spin-orbit coupled Bose-Einstein condensate in a double-well potential. We study the energy band structure and the corresponding tunneling dynamics of the system by properly adjusting the SO coupling, Raman coupling, Zeeman field and atomic interactions. The coupled effects of SO coupling, Raman coupling, Zeeman field and atomic interactions lead to the appearance of complex energy band structure including the loop structure. Particularly, the emergence of the loop structure in energy band also depends on SO coupling, Raman coupling, Zeeman field and atomic interactions. Correspondingly, the Josephson dynamics of the system are strongly related to the energy band structure. Especially, the emergence of the loop structure results in complex tunneling dynamics, including suppression-revival transitions and self-trapping of atoms transfer between two spin states and two wells. This engineering provides a possible means for studying energy level and corresponding dynamics of two-species SO coupled BECs. Supported by the National Natural Science Foundation of China under Grant Nos. 11274255 and 11305132, by Specialized Research Fund for the Doctoral Program of Higher Education of China under Grant No. 20136203110001, by the Natural Science Foundation of Gansu province under Grant No. 2011GS04358, and by Creation of Science and Technology of Northwest Normal University under Grant Nos. NWNU-KJCXGC-03-48, NWNU-LKQN-12-12

  11. 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.

  12. TOF Electron Energy Analyzer for Spin and Angular Resolved Photoemission Spectroscopy

    NASA Astrophysics Data System (ADS)

    Lebedev, Gennadi; Jozwiak, Chris; Andresen, Nord; Hussain, Zahid; Lanzara, Alessandra

    2007-03-01

    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 a TOF Electron Energy Analyzer for photoemission spectroscopy. The electron optical scheme of the analyzer includes an electrostatic objective lens, three columns of transport lenses and a 90 degree energy band pass filter (BPF). High efficiency exchange scattering based spin polarimeter [1] is used for electron spin detection. The analyzer support two modes of operation: Spectrometer Mode allowing the entire spectrum to be measured, and Monochromator Mode in which the BPF passes a specified energy window inside the scope of the electron energy spectrum. [1] J. Graf, C. Jozwiak, A. K. Schmid, Z. Hussain, and A. Lanzara, Physical. Rev. B 71, 144429 (2005)

  13. 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.

  14. 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.

  15. 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.

  16. K-edge imaging with quasi-monochromatic LCS X-ray source on the basis of S-band compact electron linac

    NASA Astrophysics Data System (ADS)

    Kuroda, R.; Taira, Y.; Yasumoto, M.; Toyokawa, H.; Yamada, K.

    2014-07-01

    A quasi-monochromatic hard X-ray source via laser Compton scattering (LCS) was developed on the basis of an S-band compact electron linac at AIST. The total number of photons generated and the maximum X-ray energy were ∼107 photons/s and 41 keV, respectively, when a 42-MeV electron beam was collided with an 800-nm Ti:sapphire laser at a 15° collision angle. We successfully demonstrated K-edge imaging using these LCS X-rays for the high-contrast observation of a human phantom with barium sulfate-concentrated blood vessels. In this paper, we describe the results of the K-edge imaging and analytical estimates of the contrast enhancement effect for the energy range ∼37 keV, which corresponds to the K-edge energy of barium.

  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.

    PubMed

    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. 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.

  20. Electronic Band Structure and Optical Characteristics of Quantum-Size Cadmium Telluride Crystals in Glass Films

    NASA Astrophysics Data System (ADS)

    Potter, Barrett George, Jr.

    Low-dimensional semiconductor structures now occupy a position of central importance with regard to the understanding and application of the basic physics of quantum confinement. Isolated II-VI semiconductor crystals embedded in transparent, insulating matrices represent a convenient medium for the study of quantum-size effects on the electronic and optical properties of compound semiconductors. The present study simultaneously examines finite crystal size-related shifts in the energies of optical transitions originating from states located at two different critical points of the zincblende Brillouin zone of CdTe. Using a versatile, dual source, R.F.-sputtering technique, CdTe-glass composite thin films have been produced possessing average crystal sizes ranging from 24 to 125 A in films containing 5 vol% semiconductor as determined by cross-sectional, transmission electron microscopy. Previously unattainable control over such microstructural characteristics as volume fraction and crystalline phase distribution throughout the matrix have been demonstrated using the sequential sputtering process. Analysis of quantum-size induced transition energy shifts, monitored by optical absorption, indicates the persistence of significant Coulomb interactions between carriers at the T-point of CdTe in crystallite sizes 0.3 times the size of the bulk exciton. L-point transition energy shifts support the existence of two-dimensional bound electron-hole pair states whose center-of-mass motion is confined within the potential well. The influence of finite crystal size distribution width on the interpretation of quantum confinement effects in these materials was also analyzed using a numerical integration technique. Findings substantiate the relative dominance of inhomogeneous broadening effects over homogeneous broadening in determining the observed absorption lineshape of the polydisperse collection of crystallites. This does not, however, explain an apparent saturation of the

  1. 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.

  2. Energy Band Structure and Optical Response Function of Icosahedral B12As2: A Spectroscopic Ellipsometry and First-principles Calculational Study

    SciTech Connect

    Bakalova, S.; Gong, Y; Cobet, C; Esser, N; Zhang, Y; Edgar, J; Zhang, Y; Dudley, M; Kuball, M

    2010-01-01

    An experimental and theoretical study on the dielectric-response function of icosahedral B{sub 12}As{sub 2} in the spectral region between 1.24 and 9.8 eV is presented. Comprehensive experimental information on the energy band structure from the analysis of features in the optical dispersion was complemented by spin-orbit first-principles calculations. The lowest indirect band gap width is 3.2 eV; the two lowest direct interband transitions are at 3.46 and 3.9 eV. High-energy critical points are assigned to specific electron transitions in the Brillouin zone and their dimensionality was determined. The static dielectric constant of B{sub 12}As{sub 2} is uniaxially anisotropic with values of 7.84 and 9.02 for polarization perpendicular and parallel to the trigonal axis. Hole and electron effective masses are derived from the band dispersions.

  3. 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.

  4. 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.

  5. 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.

  6. Low-energy rotational bands in the nucleus155Eu

    NASA Astrophysics Data System (ADS)

    Katajanheimo, R.; Liljavirta, H.; Siivola, A.; Hammarén, E.; Liukkonen, E.

    1984-02-01

    Excited states in the nucleus155Eu have been produced during in-beam bombardments of a154Sm target with3He beams at 22 and 27 MeV. Decay gamma rays were detected using coincidence equipment optimized for low-energy photons. The level scheme is based on the observed γγ-coincidence relationships combined with the information on relative intensities. Tentatively suggested spin assignments follow from the apparent rotational character of the nucleus. Experimental observations are compared with predictions calculated from a particle-rotor model with a nonspheroidal Woods-Saxon potential.

  7. 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

  8. 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).

  9. 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…

  10. 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.

  11. 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).

  12. 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)

  13. Low Energy Electron Scattering from Fuels

    NASA Astrophysics Data System (ADS)

    Lopes, M. Cristina A.

    2012-06-01

    We report an investigation of processes that occur during the ignition of the plasma and its consequences in post-discharge time for an internal combustion engine, in order to find the appropriate parameters to be used in cars that operate with lean mixtures air-fuel. The relevance of this theme has attracted much attention, and has been one of the subjects of collaboration between experimental and theoretical groups in the USA and Brazil. We have produced some basic information necessary to modeling spark ignition in alcohol- fuelled engines. Total cross sections of electron scattering by methanol and ethanol molecules were obtained, using the linear transmission method based on the Beer-Lambert law to first approximation. Measurements and calculations of differential cross sections for low-energy (rotationally unresolved) electron scattering were also obtained, for scattering angles of 5 --130 . The measurements were taken 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. Additionally to these, computer simulation studies of electronic discharge in mixtures of ethanol were performed, using a Zero-Dimensional Plasma Kinetic solver. Previous reported models for combustion of ethanol and cross sections data for momentum transfer of electron collisions with ethanol were used. The time evolutions of the main species densities are reported and the ignition time delay discussed.

  14. 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.

  15. 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.

  16. Toxicity of metal oxide nanoparticles in Escherichia coli correlates with conduction band and hydration energies.

    PubMed

    Kaweeteerawat, Chitrada; Ivask, Angela; Liu, Rong; Zhang, Haiyuan; Chang, Chong Hyun; Low-Kam, Cecile; Fischer, Heidi; Ji, Zhaoxia; Pokhrel, Suman; Cohen, Yoram; Telesca, Donatello; Zink, Jeffrey; Mädler, Lutz; Holden, Patricia A; Nel, Andre; Godwin, Hilary

    2015-01-20

    Metal oxide nanoparticles (MOx NPs) are used for a host of applications, such as electronics, cosmetics, construction, and medicine, and as a result, the safety of these materials to humans and the environment is of considerable interest. A prior study of 24 MOx NPs in mammalian cells revealed that some of these materials show hazard potential. Here, we report the growth inhibitory effects of the same series of MOx NPs in the bacterium Escherichia coli and show that toxicity trends observed in E. coli parallel those seen previously in mammalian cells. Of the 24 materials studied, only ZnO, CuO, CoO, Mn2O3, Co3O4, Ni2O3, and Cr2O3 were found to exert significant growth inhibitory effects; these effects were found to relate to membrane damage and oxidative stress responses in minimal trophic media. A correlation of the toxicological data with physicochemical parameters of MOx NPs revealed that the probability of a MOx NP being toxic increases as the hydration enthalpy becomes less negative and as the conduction band energy approaches those of biological molecules. These observations are consistent with prior results observed in mammalian cells, revealing that mechanisms of toxicity of MOx NPs are consistent across two very different taxa. These results suggest that studying nanotoxicity in E. coli may help to predict toxicity patterns in higher organisms. PMID:25563693

  17. 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.

  18. 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.

  19. Microscopic mechanism of 1/f noise in graphene: role of energy band dispersion.

    PubMed

    Pal, Atindra Nath; Ghatak, Subhamoy; Kochat, Vidya; Sneha, E S; Sampathkumar, Arjun; Raghavan, Srinivasan; Ghosh, Arindam

    2011-03-22

    A distinctive feature of single-layer graphene is the linearly dispersive energy bands, which in the case of multilayer graphene become parabolic. A simple electrical transport-based probe to differentiate between these two band structures will be immensely valuable, particularly when quantum Hall measurements are difficult, such as in chemically synthesized graphene nanoribbons. Here we show that the flicker noise, or the 1/f noise, in electrical resistance is a sensitive and robust probe to the band structure of graphene. At low temperatures, the dependence of noise magnitude on the carrier density was found to be opposite for the linear and parabolic bands. We explain our data with a comprehensive theoretical model that clarifies several puzzling issues concerning the microscopic origin of flicker noise in graphene field-effect transistors (GraFET). PMID:21332148

  20. 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.

  1. 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.

  2. 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.

  3. Low-energy electron scattering from cyanamide

    NASA Astrophysics Data System (ADS)

    Wang, Kedong; Guo, Shuangcheng; Meng, Ju; Huang, Xiaotian; Wang, Yongfeng

    2016-09-01

    The low-energy electron collisions with cyanamide molecule are investigated by using the UK molecular R -matrix codes for electron energies ranging from 0.01 eV to 10 eV. Three models including static-exchange, static-exchange plus polarization, and close-coupling (CC) approximations are employed to reveal the dynamic interaction. Elastic (integrated and differential), momentum-transfer, and excitation cross sections from the ground state to the three low-lying electron excited states have been presented. Two shape resonances, two core-excited resonances, and two Feshbach resonances are detected in the CC approximation. The role of active space in the target and scattering problem including the resonances is discussed. The precise resonance parameters are found to be sensitive to the treatment of polarization effects employed. These resonances may be responsible for the fragments observed in a recent experiment of the dissociative electron attachments to cyanamide. Since the cyanamide molecule has a large permanent dipole moment, a Born closure procedure is used to account for the contribution of partial waves higher than l =4 to obtain converged cross sections.

  4. 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.

  5. Elevated temperature dependence of energy band gap of ZnO thin films grown by e-beam deposition

    SciTech Connect

    Rai, R. C.; Guminiak, M.; Wilser, S.; Cai, B.; Nakarmi, M. L.

    2012-04-01

    We report the surface, structural, electronic, and optical properties of the epitaxial ZnO thin films grown on (0001) sapphire substrate at 600 deg. C by an electron-beam deposition technique. ZnO thin films have been deposited in an oxygen environment and post-deposition annealed to improve the stoichiometry and the crystal quality. In order to investigate the free exciton binding energy and the temperature dependence of the energy bandgap, we carried out variable temperature (78-450 K) transmittance measurements on ZnO thin films. The absorption data below the energy bandgap have been modeled with the Urbach tail and a free exciton, while the data above the gap have been modeled with the charge transfer excitations. The exciton binding energy is measured to be E{sub 0}= 64 {+-} 7 meV, and the energy band gaps of the ZnO film are measured to be E{sub g}-tilde 3.51 and 3.48 eV at 78 and 300 K, respectively. The temperature dependence of the energy gap has been fitted with the Varshni model to extract the fitting parameters {alpha}= 0.00020 {+-} 0.00002 eV/K, {beta}= 325 {+-} 20 K, and E{sub g} (T = 0 K) = 3.516 {+-} 0.0002 eV.

  6. 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.

  7. Polarization Effects of GaN and AlGaN: Polarization Bound Charge, Band Bending, and Electronic Surface States

    NASA Astrophysics Data System (ADS)

    Eller, Brianna S.; Yang, Jialing; Nemanich, Robert J.

    2014-12-01

    GaN-based devices are currently limited by reliability issues such as gate leakage and current collapse, where the mechanisms responsible for degradation are closely related to the electronic surface state configuration. Therefore, understanding the electronic surface state configuration of GaN-based materials will help improve device performance. Since GaN has an inherent polarization, these materials are also subject to a bound polarization charge, which influences the electronic state configuration. In this study, the surface band bending of N-face GaN, Ga-face GaN, and Ga-face AlGaN was measured with x-ray photoemission spectroscopy after various cleaning steps to investigate the effects of the polarization. Despite the different surface bound charge on these materials, similar band bending was observed regardless of the magnitude or direction of the charge. Specifically, the band bending varied from -0.1 eV to 0.9 eV on these samples, which supported the models of a Fermi level pinning state at ˜0.4 eV to 0.8 eV below the conduction band. Based on available literature, we suggest this pinning state is indirectly evident of a nitrogen vacancy or gallium-dangling bond.

  8. 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

  9. 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).

  10. 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

  11. 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.

  12. 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

    2016-03-01

    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.

  13. Simulation of high energy photoelectron diffraction using many-beam dynamical Kikuchi-band theory

    NASA Astrophysics Data System (ADS)

    Winkelmann, Aimo; Schröter, Bernd; Richter, Wolfgang

    2004-06-01

    We use the many-beam dynamical theory of electron diffraction for the calculation of x-ray photoelectron diffraction (XPD) patterns of the substrate emission. The reciprocity principle is used to apply a Bloch wave model for the diffraction of an incoming plane wave by a three-dimensional crystal. In this way, many-beam dynamical simulations of XPD in the context of Kikuchi-band theory can be carried out. This extends the results of the two-beam theory used so far and leads to quantitative descriptions of XPD patterns in the picture of photoelectrons reflected by lattice planes. The effects of forward scattering directions, substrate polarity, circular structures due to onedimensional diffraction, and emitter specific extinction of Kikuchi lines can be reproduced by Kikuchi-band theory. The results are compared with single scattering cluster calculations. In this way, the equivalence of the cluster approach and the Kikuchi-band picture can be demonstrated completely in both directions

  14. 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

  15. Energy band alignment in chalcogenide thin film solar cells from photoelectron spectroscopy

    NASA Astrophysics Data System (ADS)

    Klein, Andreas

    2015-04-01

    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

  16. 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.

  17. 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.

  18. Matrix elements of intraband transitions in quantum dot intermediate band solar cells: the influence of quantum dot presence on the extended-state electron wave-functions

    NASA Astrophysics Data System (ADS)

    Nozawa, Tomohiro; Arakawa, Yasuhiko

    2014-04-01

    The intraband transitions which are essential for quantum dot intermediate band solar cells (QD IBSCs) are theoretically investigated by estimating the matrix elements from a ground bound state, which is often regarded as an intermediate band (IB), to conduction band (CB) states for a structure with a quantum dot (QD) embedded in a matrix (a QD/matrix structure). We have found that the QD pushes away the electron envelope functions (probability densities) from the QD region in almost all quantum states above the matrix CB minimum. As a result, the matrix elements of the intraband transitions in the QD/matrix structure are largely reduced, compared to those calculated assuming the envelope functions of free electrons (i.e., plane-wave envelope functions) in a matrix structure as the final states of the intraband transitions. The result indicates the strong influence of the QD itself on the intraband transitions from the IB to the CB states in QD IBSC devices. This work will help in better understanding the problem of the intraband transitions and give new insight, that is, engineering of quantum states is indispensable for the realization of QD IBSCs with high solar energy conversion efficiencies.

  19. Exciton binding energies and the valence-band offset in mixed type-I--type-II strained-layer superlattices

    SciTech Connect

    Peyla, P.; Merle d'Aubigne, Y.; Wasiela, A.; Romestain, R.; Mariette, H. ); Sturge, M.D. ); Magnea, N.; Tuffigo, H. )

    1992-07-15

    Strained CdTe-Cd{sub 1{minus}{ital x}}Zn{sub {ital x}}Te superlattices are of mixed type: electrons and heavy holes are confined to the CdTe layers (type I) while light holes are confined to the Cd{sub 1{minus}{ital x}}Zn{sub {ital x}}Te layers (type II). In this paper we calculate the exciton binding energy (EBE) as a function of superlattice period for both type-I (spatially direct) and type-II (spatially indirect) excitons. For the heavy-hole (type-I) exciton the binding energy is larger than the bulk value, and varies only slowly with the period down to small periods, where the exciton acquires a three-dimensional character and our calculation breaks down. For the light-hole (type-II) exciton the binding energy at large period is much smaller, due to the spatial separation of electron and hole. As the period decreases, the binding energy increases steadily to reach its bulk value for vanishingly small period. Given the EBE's, we can fit the already published data on the exciton transition energies with a single adjustable parameter, the average valence-band offset'' (averaged over the heavy and light holes). This is the algebraic sum of the chemical-offset and the hydrostatic-strain contribution, and is found to be (2{plus minus}4)% of the difference in band gap between the barrier and well. This value lies in the range predicted theoretically.

  20. 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.

  1. Femtosecond electron beam generation by S-band laser photocathode RF gun and linac

    NASA Astrophysics Data System (ADS)

    Uesaka, M.; Kinoshita, K.; Watanabe, T.; Ueda, T.; Yoshii, K.; Harano, H.; Sugahara, J.; Nakajima, K.; Ogata, A.; Sakai, F.; Dewa, H.; Kando, M.; Kotaki, H.; Kondo, S.

    1999-07-01

    A laser photocathode RF electron gun was installed in the second linac of the S-hand twin linac system of Nuclear Engineering Research Laboratory (NERL) of University of Tokyo in August in 1997. Since then, the behavior of the new gun has been tested and the characteristic parameters have been evaluated. At the exit of the gun, the energy is 3.5 MeV, the charge per bunch 1˜2 nC, the pulse width is 10 ps(FWHM), respectively, for 6 MW RF power supply from a klystron. The electron bunch is accelerated up to 17 MeV and horizontal and vertical normalized emittances of 3 π mm.mrad are achieved. Then, the bunch is compressed to be 440 fs(FWHM) with 0.35 nC by the chicane-type magnetic pulse compressor. The linac with the gun and a new femto- and picosecond laser system is planned to be installed for femtosecond pulseradiolysis for radiation chemistry in 1999.

  2. Quasi-Electric Fields and Band Offsets: Teaching Electrons New Tricks

    NASA Astrophysics Data System (ADS)

    Kroemer, Herbert

    2001-03-01

    The unifying concept underlying all heterostructure physics is the idea that energy gap variations act as quasi-electric forces on the electrons and holes in the structure, even in the absence of a true electric field. They give the device designer a new degree of freedom in designing structures exhibiting phenomena fundamentally unobtainable in homostructures. The most dramatic example of a "real" device (not just a physics research structure) that is unobtainable without heterostructures, is the double-heterostructure laser. It has become the backbone of optoelectronic technology, ranging from compact discs, to fiber optics communication, to new traffic lights, and it is likely ultimately to replace the tungsten filament light bulb. Heterostructure-based transistors, both bipolar and field-effect, form another class of important devices, playing a central role in current communications electronics, for example in cell phones. A useful classification of heterostructures is by lineup type, distinguishing straddling, staggered, and broken-gap lineups. Examples of each type are discussed. The possible combinations of two or more semiconductors into a heterostructure are constrained by bonding considerations, both with regard to bond length compatibility (lattice matching) and valence compatibility.

  3. 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.

  4. 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.

  5. Energy band engineering and controlled p-type conductivity of CuAlO2 thin films by nonisovalent Cu-O alloying

    NASA Astrophysics Data System (ADS)

    Yao, Z. Q.; He, B.; Zhang, L.; Zhuang, C. Q.; Ng, T. W.; Liu, S. L.; Vogel, M.; Kumar, A.; Zhang, W. J.; Lee, C. S.; Lee, S. T.; Jiang, X.

    2012-02-01

    The electronic band structure and p-type conductivity of CuAlO2 films were modified via synergistic effects of energy band offset and partial substitution of less-dispersive Cu+ 3d10 with Cu2+ 3d9 orbitals in the valence band maximum by alloying nonisovalent Cu-O with CuAlO2 host. The Cu-O/CuAlO2 alloying films show excellent electronic properties with tunable wide direct bandgaps (˜3.46-3.87 eV); Hall measurements verify the highest hole mobilities (˜11.3-39.5 cm2/Vs) achieved thus far for CuAlO2 thin films and crystals. Top-gate thin film transistors constructed on p-CuAlO2 films were presented, and the devices showed pronounced performance with Ion/Ioff of ˜8.0 × 102 and field effect mobility of 0.97 cm2/Vs.

  6. 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.

  7. 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.

  8. Energies of 4f^N and 4f^N-15d States Relative to Host Bands in Rare-earth-doped Fluorides

    NASA Astrophysics Data System (ADS)

    Thiel, C. W.; Joubert, M.-F.; Tkachuk, A.

    2005-03-01

    Energies of 4f^N states relative to crystal band states were measured for rare-earth ions in the optical host materials LiYF4, Na0.4Y0.6F2.2, and LaF3 using x-ray photoemission spectroscopy. Spectra were modeled to determine the valence band maximum and 4f^ electron binding energies in each material. These results were combined with 4f^N to 4f^N-15d transition energies to determine 5d binding energies for the lowest levels of excited 4f^N-15d configurations. While 4f^N ground-state energies vary within several eV of the valence band maximum for different rare-earth ions in each host, the lowest 4f^N-15d states have similar energies and are several eV below the bottom of the conduction band. A simple model accurately described 4f^N and 4f^N-15d binding energies across the entire series of rare-earth ions. These results improve the understanding of optical materials for lasers, phosphors, and spectral hole burning applications for optical signal processing and data storage.

  9. 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.

  10. 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.

  11. 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.

  12. 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)

  13. 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.

  14. The electronic band character of Ru dichalcogenides and its significance for the photoelectrolysis of water

    NASA Astrophysics Data System (ADS)

    Kühne, H.-M.; Jaegermann, W.; Tributsch, H.

    1984-11-01

    Electrodes of Ru dichalcogenides show different electrochemical behavior in contact with aqeuous electrolytes. Whereas RuS 2 is most stable, considerable anodic corrosion occurs at RuSe 2 and RuTe 2. XPS measurements performed to analyse surface species, formed after electrochemical treatment, and to identify the band character of the compounds. A correlation between variations in valence band character and the kinetics of the dissolution reaction is suggested.

  15. Electronic structure of KCa2Nb3O10 as envisaged by density functional theory and valence electron energy loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Virdi, Kulpreet Singh; Kauffmann, Yaron; Ziegler, Christian; Ganter, Pirmin; Lotsch, Bettina V.; Kaplan, Wayne D.; Blaha, Peter; Scheu, Christina

    2013-03-01

    KCa2Nb3O10 is a layered Dion-Jacobson-type perovskite important for a number of applications such as photocatalysis and as a building block for heteronanostructures. Despite this, some of its central electronic properties such as the band gap and dielectric function are not well understood. In this report we have attempted to determine the band gap and understand the electronic structure of KCa2Nb3O10 using density functional theory. Simultaneously, the band gap and loss function have been determined experimentally using valence electron energy loss spectroscopy. The theoretical results indicate that KCa2Nb3O10 is a direct band gap semiconductor with a sparse density of states close to the onset of the conduction band. The calculated band gap value of 3.1 eV is in excellent agreement with the 3.2±0.1 eV measured experimentally. The loss functions computed and experimentally determined show good agreement up to 20 eV, but the theoretical peak positions at higher energy do not agree with the experimental electron energy loss spectrum. These transitions originate from K-3p, Ca-3p, and Nb-4p semicore states and their positions are not well described by Kohn-Sham eigenvalues. After a scissors shift of transitions due to these states by about 2.5 eV to higher energies we obtain good agreement with the experimental loss function and can thus explain the origin of all the features seen in the experimental electron energy loss spectrum.

  16. 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.

  17. 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.

  18. High-energy radiation belt electrons from CRAND

    NASA Astrophysics Data System (ADS)

    Selesnick, R. S.

    2015-04-01

    A calculation of the inner radiation belt electron source from cosmic ray albedo neutron decay (CRAND) is described. High-energy electrons are included by Lorentz-transforming the β decay spectrum from the neutron rest frame to the Earth's rest frame and combining with the known high-energy albedo neutron energy spectrum. Balancing the electron source with energy loss to atmospheric neutral atoms and plasma, and with a decay lifetime representative of plasma wave scattering, then provides an estimate of trapped electron intensity. It is well below measured values for low energies, confirming that CRAND is not a significant source of those trapped electrons. For kinetic energies above the maximum β decay energy (E > 0.8 MeV) a power law energy spectrum ˜E-4 is predicted. For L = 1.5 and E ≳ 2 MeV the computed omnidirectional trapped electron intensity exceeds an extrapolation of the measured low-energy exponential energy spectrum.

  19. Compositional bowing of band energies and their deformation potentials in strained InGaAs ternary alloys: A first-principles study

    SciTech Connect

    Khomyakov, Petr A.; Luisier, Mathieu; Schenk, Andreas

    2015-08-10

    Using first-principles calculations, we show that the conduction and valence band energies and their deformation potentials exhibit a non-negligible compositional bowing in strained ternary semiconductor alloys such as InGaAs. The electronic structure of these compounds has been calculated within the framework of local density approximation and hybrid functional approach for large cubic supercells and special quasi-random structures, which represent two kinds of model structures for random alloys. We find that the predicted bowing effect for the band energy deformation potentials is rather insensitive to the choice of the functional and alloy structural model. The direction of bowing is determined by In cations that give a stronger contribution to the formation of the In{sub x}Ga{sub 1−x}As valence band states with x ≳ 0.5, compared to Ga cations.

  20. 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.

  1. 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.

  2. Low-charge, hard x-ray free electron laser driven with an X-band injector and accelerator

    NASA Astrophysics Data System (ADS)

    Sun, Yipeng; Adolphsen, Chris; Limborg-Deprey, Cecile; Raubenheimer, Tor; Wu, Juhao

    2012-03-01

    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.

  3. 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.

  4. Electronic Structures, Bonding Configurations, and Band-Gap-Opening Properties of Graphene Binding with Low-Concentration Fluorine

    DOE PAGES

    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

  5. 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.

  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. 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.

  8. High energy electron beams for ceramic joining

    SciTech Connect

    Turman, B.N.; Glass, S.J.; Halbleib, J.A.; Helmich, D.R.; Loehman, R.E.; Clifford, J.R.

    1994-12-31

    Joining of structural ceramics is possible using high melting point metals such as Mo and Pt that are heated with a high energy electron beam, with the potential for high temperature joining. A 10 MeV electron beam can penetrate through 1 cm of ceramic, offering the possibility of buried interface joining. Because of transient heating and the lower heat capacity of the metal relative to the ceramic, a pulsed high power beam has the potential for melting the metal without decomposing or melting the ceramic. We have demonstrated the feasibility of the process with a series of 10 MeV, 1 kW electron beam experiments. Shear strengths up to 28 MPa have been measured. This strength is comparable to that reported in the literature for bonding silicon nitride to molybdenum with copper-silver-titanium braze, but weaker than that reported for Si{sub 3}N{sub 4}-Si{sub 3}N{sub 4} with gold-nickel braze. The bonding mechanism appears to be a thin silicide layer.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. Energy-angle correlation of electrons accelerated by laser beam in vacuum

    SciTech Connect

    Chen, Z.; Ho, Y.K.; Xie, Y.J.; Zhang, S.Y.; Yan, Z.; Xu, J.J.; Lin, Y.Z.; Hua, J.F.

    2004-09-27

    The correlation between the outgoing energy and the scattering angle of electrons accelerated by a laser beam in vacuum has been investigated. Essentially, the single-valued function of the correlation, derived from classical electrodynamics Compton scattering for a plane wave, is broadened to a band. It means electrons with the same outgoing energy will have an angular spread. An equation to describe this correlation has been derived. Dependence of the spread width of scattering angle on laser beam parameters is examined, and physical explanations of these features are given. The results are found to be consistent with the simulation results for a proposed vacuum laser acceleration scheme: the capture and acceleration scenario.

  14. 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.

  15. Design characterization of an electronic steerable Ka-band antenna using liquid crystal phase shifters

    NASA Astrophysics Data System (ADS)

    Hoehn, A.; Hager, P. B.; Harder, J. T.

    Modern high data rate satellite communication systems increasingly utilize the Ka-band due to its ability to support higher bandwidth. Prior research work presented a copper-galvanically produced Ka-band horn array antenna and associated waveguide distribution network, mounted on a two axes mechanical steerable mechanism (LISAMS) for use aboard fast, low earth orbiting satellites. The current project, LISAES, investigates the feasibility of a similar horn array antenna, but fitted with liquid crystal phase shifters in the transmission path of each horn, which now allow steering of the antenna boresight through beam forming without the use of mechanically moving parts.

  16. 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.

  17. 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.

  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.

    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.

  20. 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.

  1. 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

  2. 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.

  3. 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

  4. 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

  5. Band Coupling Model of Electron and Hole Mediated Ferromagnetism in Semiconductors: The Case of GaN

    SciTech Connect

    Wei, S. H.; Dalpian, G. M.

    2008-01-01

    Transition metal (TM) doped diluted magnetic semiconductors (DMSs) have many unique physical properties that can be used for magneto-optical and spintronic applications. The DMSs exhibit a wide range of magnetic ordering behavior. For example, Mn doped GaN can be either ferromagnetic or antiferromagnetic, depending on the Mn concentration, carrier density, or pressure. A unified band coupling model based on the p-d and d-d level repulsions between the TM and host elements are developed to explain the hole-induced ferromagnetism. We show that kinetic s-d coupling can be introduced through chemical ordering and strain, thus leading to electron-mediated ferromagnetism. Moreover, by using rare-earth elements (e.g., Gd) as magnetic dopants, the symmetry-allowed s-f coupling can also lead to a large splitting at the conduction band edge, producing electron-mediated ferromagnetism. Our model, therefore, provides a simple guideline for future band structure engineering of magnetic semiconductors.

  6. Ultrafast electronic and vibrational dynamics in brominated aluminum corroles: Energy relaxation and triplet formation.

    PubMed

    Stensitzki, T; Yang, Y; Berg, A; Mahammed, A; Gross, Z; Heyne, K

    2016-07-01

    We combined femtosecond (fs) VIS pump-IR probe spectroscopy with fs VIS pump-supercontinuum probe spectroscopy to characterize the photoreaction of the hexacoordinated Al(tpfc-Br8)(py)2 in a comprehensive way. Upon fs excitation at ∼400 nm in the Soret band, the excitation energy relaxes with a time constant of (250 ± 80) fs to the S2 and S1 electronic excited states. This is evident from the rise time of the stimulated emission signal in the visible spectral range. On the same time scale, narrowing of broad infrared signals in the C=C stretching region around 1500 cm(-1) is observed. Energy redistribution processes are visible in the vibrational and electronic dynamics with time constants between ∼2 ps and ∼20 ps. Triplet formation is detected with a time constant of (95 ± 3) ps. This is tracked by the complete loss of stimulated emission. Electronic transition of the emerging triplet absorption band overlaps considerably with the singlet excited state absorption. In contrast, two well separated vibrational marker bands for triplet formation were identified at 1477 cm(-1) and at 1508 cm(-1). These marker bands allow a precise identification of triplet dynamics in corrole systems. PMID:27226980

  7. Ultrafast electronic and vibrational dynamics in brominated aluminum corroles: Energy relaxation and triplet formation

    PubMed Central

    Stensitzki, T.; Yang, Y.; Berg, A.; Mahammed, A.; Gross, Z.; Heyne, K.

    2016-01-01

    We combined femtosecond (fs) VIS pump–IR probe spectroscopy with fs VIS pump–supercontinuum probe spectroscopy to characterize the photoreaction of the hexacoordinated Al(tpfc-Br8)(py)2 in a comprehensive way. Upon fs excitation at ∼400 nm in the Soret band, the excitation energy relaxes with a time constant of (250 ± 80) fs to the S2 and S1 electronic excited states. This is evident from the rise time of the stimulated emission signal in the visible spectral range. On the same time scale, narrowing of broad infrared signals in the C=C stretching region around 1500 cm−1 is observed. Energy redistribution processes are visible in the vibrational and electronic dynamics with time constants between ∼2 ps and ∼20 ps. Triplet formation is detected with a time constant of (95 ± 3) ps. This is tracked by the complete loss of stimulated emission. Electronic transition of the emerging triplet absorption band overlaps considerably with the singlet excited state absorption. In contrast, two well separated vibrational marker bands for triplet formation were identified at 1477 cm−1 and at 1508 cm−1. These marker bands allow a precise identification of triplet dynamics in corrole systems. PMID:27226980

  8. Wide energy electron precipitations and their impact on the middle atmosphere associated with the pulsating aurora

    NASA Astrophysics Data System (ADS)

    Miyoshi, Y.; Oyama, S. I.; Saito, S.; Turunen, E. S.; Kurita, S.; Kero, A.; Verronen, P. T.; Kataoka, R.; Ebihara, Y.; Kletzing, C.; Reeves, G. D.; Santolik, O.; Clilverd, M. A.; Rodger, C. J.; Tsuchiya, F.

    2015-12-01

    The pulsating aurora is caused by intermittent precipitations of tens keV electrons. It is also expected that not only tens keV electrons but also sub-relativistic/relativistic electrons precipitate simultaneously into the polar ionosphere owing to whistler-mode wave-particle interactions. We analyzed a pulsating aurora event in November 2012 using several ground-based observation data from EISCAT radar, riometer, sub-ionospheric radio wave receivers, and the Van Allen Probes satellite. The electron density profile obtained from EISCA Tromsø VHF radar identifies electron density enhancements at >68 km altitudes. The electron energy spectrum derived from the Markov Chain Monte Carlo (MCMC) method indicates the wide energy electron precipitations from 10 - 200 keV, suggesting precipitation of the population from the outer belt. The riometer and network of sub-ionospheric radio wave observations also show energetic electron precipitations coinciding with the electron density enhancements at 68 km altitude. During this period, footprint of the Van Allen Probe-A satellite was very close to Tromsø, and the satellite observed rising tone emissions of the lower-band chorus (LBC) waves near the equatorial plane. Using the satellite-observed LBC and trapped electrons as an initial condition, we conducted a computer simulation of the wave-particle interactions. The simulation showed simultaneous precipitation of electrons at both tens of keV and a few hundred keV. This result is consistent with the energy spectrum estimated with the MCMC method. This result revealed that electrons with a wide energy range from the plasma sheet to the outer belt simultaneously precipitate into the polar ionosphere in association with the pulsating aurora. Using the Sodankylä Ion Chemistry (SIC) model that is a detailed coupled neutral and ion chemistry model of the upper atmosphere, we also discuss the possible impacts on the middle atmosphere due to precipitations of wide energy electrons.

  9. 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.

  10. 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.

  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. 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.

  13. Energy transformation in molecular electronic systems

    SciTech Connect

    Kasha, M.

    1985-07-25

    Our new optical pumping spectroscopy (steady state, and double-laser pulse) allows the production and study of the unstable rare tautomer in its ground and excited states, including picosecond dynamic studies. Molecules under study here included 7-azaindole (model for biological purines), 3-hydroxyflavone (model for plant flavones), lumichrome, and other heterocyclics. New detailed molecular mechanisms for proton transfer are derived, especially with catalytic assisting molecules. A new proton-transfer laser of extraordinary efficiency has become a side dividend, possibly worth of industrial development. The excited and highly reactive singlet molecular oxygen species /sup 1/..delta../sub g/) has proven to be ubiquitous in chemical peroxide systems and in physically excited sensitizer-oxygen systems. Hyperbaric oxygen mechanisms in biology probably involve singlet oxygen. We have undertaken a spectroscopic study of tris - dibenzoylmethane chelates of Al, Gd, Eu, and Yb trivalent ions. These chelates offer a variety of electronic behaviors, from Z-effects on ..pi..-electron spin-orbital coupling (Al, Gd) to Weissman intramolecular energy transfer to 4f mestable levels (Eu, Gd). Elegant new spectroscopic resolution at 77K permits separation of tautomeric, parasitic self-absorption, dissociation, and cage effects to be resolved. 18 refs., 4 figs.

  14. Energy transformation in molecular electronic systems

    NASA Astrophysics Data System (ADS)

    Kasha, M.

    1985-07-01

    Our new optical pumping spectroscopy allows the production and study of the unstable rate tautomer in its ground and excited states, including picosecond dynamic studies. Molecules under study here included 7-azaindole 3-hydroxyflavone, lumichrome, and other heterocyclics. New detailed molecular mechanisms for proton transfer are derived, especially with catalytic assisting molecules. A new proton-transfer laser of extraordinary efficiency has become a side dividend, possibly worthy of industrial development. The excited and highly reactive singlet molecular oxygen species (1) DELTA sub g has proven to be ubiquitous in chemical peroxide systems and in physically excited sensitizer-oxygen systems. Hyperbaric oxygen mechanisms in biology probably involve singlet oxygen. We have undertaken a spectroscopic study of trisdibenzoylmethane chelates of Al, Gd, Eu, and Yb trivalent ions. These chelates offer a variety of electronic behaviors, from Z-effects on (PI)--electron spin-orbital coupling (Al, Gd) to Weissman intramolecular energy transfer to 4f mestable levels (Eu, Gd). Elegant new spectroscopic resolution at 77K permits separation of tautomeric, parasitic self-absorption, dissociation, and cage effects to be resolved.

  15. Modified electron acoustic field and energy applied to observation data

    NASA Astrophysics Data System (ADS)

    Abdelwahed, H. G.; El-Shewy, E. K.

    2016-08-01

    Improved electrostatic acoustic field and energy have been debated in vortex trapped hot electrons and fluid of cold electrons with pressure term plasmas. The perturbed higher-order modified-Korteweg-de Vries equation (PhomKdV) has been worked out. The effect of trapping and electron temperatures on the electro-field and energy properties in auroral plasmas has been inspected.

  16. Imaging electronic motions in atoms by energy-resolved ultrafast electron diffraction

    NASA Astrophysics Data System (ADS)

    Shao, Hua-Chieh; Starace, Anthony F.

    2014-09-01

    We propose energy-resolved ultrafast electron diffraction as a means of directly imaging target electronic motions whose space, time, and energy information can be simultaneously retrieved from time-resolved diffraction measurements. The energy-resolved diffraction images are simulated for breathing, wiggling, and hybrid modes of electronic motion in the H atom. The simulations demonstrate the capabilities of ultrafast electron diffraction to image and distinguish different kinds of electronic motion. The theoretical analysis of the scattering process identifies the requirements for time- and state-resolved imaging of electronic motion and provides interpretations of the results.

  17. Advancing Efficient All-Electron Electronic Structure Methods Based on Numeric Atom-Centered Orbitals for Energy Related Materials

    NASA Astrophysics Data System (ADS)

    Blum, Volker

    This talk describes recent advances of a general, efficient, accurate all-electron electronic theory approach based on numeric atom-centered orbitals; emphasis is placed on developments related to materials for energy conversion and their discovery. For total energies and electron band structures, we show that the overall accuracy is on par with the best benchmark quality codes for materials, but scalable to large system sizes (1,000s of atoms) and amenable to both periodic and non-periodic simulations. A recent localized resolution-of-identity approach for the Coulomb operator enables O (N) hybrid functional based descriptions of the electronic structure of non-periodic and periodic systems, shown for supercell sizes up to 1,000 atoms; the same approach yields accurate results for many-body perturbation theory as well. For molecular systems, we also show how many-body perturbation theory for charged and neutral quasiparticle excitation energies can be efficiently yet accurately applied using basis sets of computationally manageable size. Finally, the talk highlights applications to the electronic structure of hybrid organic-inorganic perovskite materials, as well as to graphene-based substrates for possible future transition metal compound based electrocatalyst materials. All methods described here are part of the FHI-aims code. VB gratefully acknowledges contributions by numerous collaborators at Duke University, Fritz Haber Institute Berlin, TU Munich, USTC Hefei, Aalto University, and many others around the globe.

  18. Theoretical analysis of [5.5.6]cyclacenes: electronic properties, strain energies and substituent effects.

    PubMed

    Esser, Birgit

    2015-03-21

    A novel class of cyclic conjugated molecules, composed of annelated five- and six-membered rings, is proposed and theoretically investigated using density functional theory and multireference methods with regards to their structures, strain energies, aromaticity (NICS values), electronic ground states, band gaps, and the effect of substituents. These [5.5.6]ncyclacenes are predicted to be low band gap materials (below 1 eV) with, depending on their size, closed-shell singlet ground states. The strain energies from n = 4 upwards lie in the range of the synthetically known [n]cycloparaphenylenes. An investigation of the effect of rim-substitution by methyl, alkynyl, thiomethyl or phenyl groups on the electronic ground states showed that thiomethyl-substitution leads to [5.5.6]ncyclacenes with closed-shell singlet ground states for all sizes n investigated. PMID:25700011

  19. Theoretical analysis of [5.5.6]cyclacenes: electronic properties, strain energies and substituent effects.

    PubMed

    Esser, Birgit

    2015-03-21

    A novel class of cyclic conjugated molecules, composed of annelated five- and six-membered rings, is proposed and theoretically investigated using density functional theory and multireference methods with regards to their structures, strain energies, aromaticity (NICS values), electronic ground states, band gaps, and the effect of substituents. These [5.5.6]ncyclacenes are predicted to be low band gap materials (below 1 eV) with, depending on their size, closed-shell singlet ground states. The strain energies from n = 4 upwards lie in the range of the synthetically known [n]cycloparaphenylenes. An investigation of the effect of rim-substitution by methyl, alkynyl, thiomethyl or phenyl groups on the electronic ground states showed that thiomethyl-substitution leads to [5.5.6]ncyclacenes with closed-shell singlet ground states for all sizes n investigated.

  20. Sterilization of foods with low-energy electrons (``soft-electrons'')

    NASA Astrophysics Data System (ADS)

    Hayashi, Toru; Takahashi, Yoko; Todoriki, Setsuko

    1998-06-01

    Electrons with an energy of 300 keV or lower were defined as "Soft-electrons", which showed several advantages over conventional irradiation with gamma-rays or high-energy electrons in decontamination of grains and spices. Energies of electrons necessary to reduce microbial loads to levels lower than 10 CFU/g were 60 keV for brown rice, 75 keV for wheat, 100 keV for white pepper, coriander and basil, 130 keV for buckwheat, 160 keV for rough rice, and 210 keV for black pepper. Electrons with such energies did not significantly influence the quality.

  1. Electron energy distribution function by using probe method in electron cyclotron resonance multicharged ion source

    SciTech Connect

    Kumakura, Sho Kurisu, Yosuke; Kimura, Daiju; Yano, Keisuke; Imai, Youta; Sato, Fuminobu; Kato, Yushi; Iida, Toshiyuki

    2014-02-15

    We are constructing a tandem type electron cyclotron resonance (ECR) ion source (ECRIS). High-energy electrons in ECRIS plasma affect electron energy distribution and generate multicharged ion. In this study, we measure electron energy distribution function (EEDF) of low energy region (≦100 eV) in ECRIS plasma at extremely low pressures (10{sup −3}–10{sup −5} Pa) by using cylindrical Langmuir probe. From the result, it is found that the EEDF correlates with the electron density and the temperature from the conventional probe analysis. In addition, we confirm that the tail of EEDF spreads to high energy region as the pressure rises and that there are electrons with high energy in ECR multicharged ion source plasma. The effective temperature estimated from the experimentally obtained EEDF is larger than the electron temperature obtained from the conventional method.

  2. Electron energy distribution function by using probe method in electron cyclotron resonance multicharged ion source.

    PubMed

    Kumakura, Sho; Kurisu, Yosuke; Kimura, Daiju; Yano, Keisuke; Imai, Youta; Sato, Fuminobu; Kato, Yushi; Iida, Toshiyuki

    2014-02-01

    We are constructing a tandem type electron cyclotron resonance (ECR) ion source (ECRIS). High-energy electrons in ECRIS plasma affect electron energy distribution and generate multicharged ion. In this study, we measure electron energy distribution function (EEDF) of low energy region (≦100 eV) in ECRIS plasma at extremely low pressures (10(-3)-10(-5) Pa) by using cylindrical Langmuir probe. From the result, it is found that the EEDF correlates with the electron density and the temperature from the conventional probe analysis. In addition, we confirm that the tail of EEDF spreads to high energy region as the pressure rises and that there are electrons with high energy in ECR multicharged ion source plasma. The effective temperature estimated from the experimentally obtained EEDF is larger than the electron temperature obtained from the conventional method.

  3. Band offsets of n-type electron-selective contacts on cuprous oxide (Cu{sub 2}O) for photovoltaics

    SciTech Connect

    Brandt, Riley E. E-mail: buonassisi@mit.edu; Lee, Yun Seog; Buonassisi, Tonio E-mail: buonassisi@mit.edu; Young, Matthew; Dameron, Arrelaine; Teeter, Glenn; Park, Helen Hejin; Chua, Danny; Gordon, Roy G.

    2014-12-29

    The development of cuprous oxide (Cu{sub 2}O) photovoltaics (PVs) is limited by low device open-circuit voltages. A strong contributing factor to this underperformance is the conduction-band offset between Cu{sub 2}O 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, TiO{sub 2}, CdS, and Ga{sub 2}O{sub 3}. 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 Cu{sub 2}O; the detrimental impact of this on open-circuit voltage (V{sub OC}) 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 Ga{sub 2}O{sub 3}, which both demonstrate slightly positive conduction-band offsets and high V{sub OC} 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. 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.

  5. Satellite observations of energy-banded ions during large geomagnetic storms: Event studies, statistics, and comparisons to source models

    NASA Astrophysics Data System (ADS)

    Colpitts, C. A.; Cattell, C. A.; Kozyra, J. U.; Thomsen, M. F.; Lavraud, B.

    2016-07-01

    Energy-banded ions from tens to ten thousands of eV are observed in the low-latitude auroral and subauroral zones during every large (minimum Dst < -150 nT) geomagnetic storm encountered by the FAST satellite. The banded ions persist for many FAST orbits, lasting up to 12 h, in both the northern and southern hemispheres. The energy-banded ions often have more than six distinct bands, and the O+, He+, and H+ bands are often observed at the same energies. The bands are extensive in latitude (~50-75° on the dayside, often extending to 45°) and magnetic local time, covering all magnetic local time over the data set of storms. The distributions are peaked in the perpendicular direction at the altitudes of the FAST satellite (~350-4175 km), although in some cases the precipitating component dominates for the lowest energy bands. At the same time, for some of the events studied in detail, long-lasting intervals of field-aligned energy dispersed ions from ~100 eV to 40 keV are seen in Los Alamos National Laboratory geosynchronous observations, primarily on the dayside and after magnetosheath encounters (i.e., highly compressed magnetosphere). We present both case and statistical studies of the banded ions. These bands are a new phenomenon associated with all large storms, which are distinctly different from other banded populations, and are not readily interpreted using previous models for particle sources, transport, and loss. The energy-banded ions are an energetically important component of the inner magnetosphere during the most intense magnetic storms.

  6. The role of solvents in framework dimensionality and their effect on band gap energy.

    PubMed

    Asha, K S; Kavyasree, P R; George, Anu; Mandal, Sukhendu

    2015-01-21

    The crystal growth rate and morphology can be modulated by tuning the ratio of the solvent in mixed solvents during synthesis. We present here a solvothermal method to synthesize a Cd-FDC based metal-organic framework with different morphologies by tuning the ratio of water in the DMF-water mixed solvent system without adding any other additives. With the increasing water volume ratio a series of crystals with different morphologies were synthesized. Among these we have isolated two single crystal structures, [Cd3(FDC)3(DMF)4(H2O)], and [DMA]2[Cd3(FDC)4]·2H2O, . Compound was synthesized from DMF with small amounts of water while was formed from 25 vol% of water in the DMF-water mixed solvent. Compound contains trimer clusters as building units, which are linked by the furan dicarboxylate ligand to form a two-dimensional structure. Compound also contains trimer clusters which are linked to each other to form a one-dimensional chain with the Cd-O-Cd linkage. This one-dimensional chain in turn is connected by the furan dicarboxylate ligand to form a three-dimensional structure. All these structures are characterized by SEM, XRD, TGA and IR. We have measured the band gap energy and measurements show that the values are decreasing from to . The lower band gap energy of may be due to the presence of infinite Cd-O-Cd linkages which split the states of the conduction band and reduces the band gap energy.

  7. 500 MW X-Band RF System of a 0.25 GeV Electron LINAC for Advanced Compton Scattering Source Application

    SciTech Connect

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

    2012-07-03

    A Mono-Energetic Gamma-Ray (MEGa-Ray) Compton scattering light source is being developed at LLNL in collaboration with the SLAC National Accelerator Laboratory. The electron beam for the Compton scattering interaction will be generated by a X-band RF gun and a X-band LINAC at the frequency of 11.424 GHz. High power RF in excess of 500 MW is needed to accelerate the electrons to energy of 250 MeV or greater for the interaction. Two high power klystron amplifiers, each capable of generating 50 MW, 1.5 msec pulses, will be the main high power RF sources for the system. These klystrons will be powered by state of the art solid-state high voltage modulators. A RF pulse compressor, similar to the SLED II pulse compressor, will compress the klystron output pulse with a power gain factor of five. For compactness consideration, we are looking at a folded waveguide setup. This will give us 500 MW at output of the compressor. The compressed pulse will then be distributed to the RF gun and to six traveling wave accelerator sections. Phase and amplitude control are located at the RF gun input and additional control points along the LINAC to allow for parameter control during operation. This high power RF system is being designed and constructed. In this paper, we will present the design, layout, and status of this RF system.

  8. 500 MW X-BAND RF SYSTEM OF A 0.25 GEV ELECTRON LINAC FOR ADVANCED COMPTON SCATTERING SOURCE APPLICATION

    SciTech Connect

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

    2010-05-12

    A Mono-Energetic Gamma-Ray (MEGa-Ray) Compton scattering light source is being developed at LLNL in collaboration with SLAC National Accelerator Laboratory. The electron beam for the Compton scattering interaction will be generated by a X-band RF gun and a X-band LINAC at the frequency of 11.424 GHz. High power RF in excess of 500 MW is needed to accelerate the electrons to energy of 250 MeV or greater for the interaction. Two high power klystron amplifiers, each capable of generating 50 MW, 1.5 msec pulses, will be the main high power RF sources for the system. These klystrons will be powered by state of the art solid-state high voltage modulators. A RF pulse compressor, similar to the SLED II pulse compressor, will compress the klystron output pulse with a power gain factor of five. For compactness consideration, we are looking at a folded waveguide setup. This will give us 500 MW at output of the compressor. The compressed pulse will then be distributed to the RF gun and to six traveling wave accelerator sections. Phase and amplitude control are located at the RF gun input and additional control points along the LINAC to allow for parameter control during operation. This high power RF system is being designed and constructed. In this paper, we will present the design, layout, and status of this RF system.

  9. The energy spectra of solar flare electrons

    NASA Technical Reports Server (NTRS)

    Evenson, P. A.; Hovestadt, D.; Meyer, P.; Moses, D.

    1985-01-01

    A survey of 50 electron energy spectra from .1 to 100 MeV originating from solar flares was made by the combination of data from two spectrometers onboard the International Sun Earth Explorer-3 spacecraft. The observed spectral shapes of flare events can be divided into two classes through the criteria of fit to an acceleration model. This standard two step acceleration model, which fits the spectral shape of the first class of flares, involves an impulsive step that accelerates particles up to 100 keV and a second step that further accelerates these particles up to 100 MeV by a single shock. This fit fails for the second class of flares that can be characterized as having excessively hard spectra above 1 MeV relative to the predictions of the model. Correlations with soft X-ray and meter radio observations imply that the acceleration of the high energy particles in the second class of flares is dominated by the impulsive phase of the flares.

  10. Boundary conditions at closed edge of bilayer graphene and energy bands of collapsed nanotubes

    NASA Astrophysics Data System (ADS)

    Nakanishi, Takeshi; Ando, Tsuneya

    2016-10-01

    Band structure is systematically studied in an effective-mass scheme in collapsed armchair and zigzag nanotubes based on the model in which collapsed tubes are regarded as bilayer ribbons with closed edges. Boundary conditions at closed edges, describing the connection of the envelope wave functions between the bottom and top layers, are derived. Among electronic states in bilayers, which change sensitively depending on the relative displacement of two layers, those having wave functions matching well with the obtained boundary conditions, i.e., unaffected by the presence of closed edges, constitute important states near the Fermi level in collapsed nanotubes.

  11. Effect of a phase transition on the electron energy spectrum in Ag{sub 2}S

    SciTech Connect

    Aliev, F. F. Jafarov, M. B.; Tairov, B. A.; Pashaev, G. P.; Saddinova, A. A.; Kuliev, A. A.

    2008-10-15

    Temperature dependences of electrical conductivity {sigma}, Hall coefficient R, and thermopower {alpha}{sub 0} in Ag{sub 2}S are reported. It is established that at T {approx} 435 {+-} 5 K, all kinetic parameters vary drastically, which is associated with a change in parameters of the conduction band. It is shown that the dispersion law of electron energy in {beta}-Ag{sub 2}S corresponds to the Kane model.

  12. Electron-helium and electron-neon scattering cross sections at low electron energies using a photoelectron source

    NASA Technical Reports Server (NTRS)

    Kumar, Vijay; Subramanian, K. P.; Krishnakumar, E.

    1987-01-01

    Absolute electron-helium and electron-neon scattering cross sections have been measured at low electron energies using the powerful technique of photoelectron spectroscopy. The measurements have been carried out at 17 electron energies varying from 0.7 to 10 eV with an accuracy of + or - 2.7 percent. The results obtained in the present work have been compared with other recent measurement and calculations.

  13. Oxide/Water Interfaces: How the Surface Chemistry Modifies the Electronic Energy Alignment

    NASA Astrophysics Data System (ADS)

    Sprik, Michiel

    2014-03-01

    The minimum of the d-electron conduction band of an aqueous transition metal oxide electrode is typically no more than a few 100 mV away from the standard hydrogen electrode (SHE). Because of this favourable alignment of the electronic energy levels (near) metallic transition metal oxides with partly filled d bands can be used as electrocatalysts while the compounds with finite electronic gap can be used as photocatalysts. However, because of their ionic character, transition metal-oxide surfaces also show amphiphilic acid-base activity. At low pH the basic sites are protonated and at high pH the acidic sites deprotonated creating an electrical double layer with corresponding surface potential. The alignment of the electronic energy levels, and by implication their redox activity, is therefore pH dependent. In fact, even in absence of protonic surface charge, the coordination with water molecules is already capable of shifting the electronic energy levels of the oxide by 1 eV or more. Computation of the electronic energies in transition metal oxide electrodes requires therefore a detailed modeling of their aqueous surface chemistry. The solvation energy of the proton is the common energy reference for both redox potentials on the SHE scale and acidity constants (pKa). Computation of the H+ solvation energy is therefore a key component in a unified treatment of redox and acid-base chemistry. In this talk we outline the Density Functional Theory based Molecular Dynamics (DFTMD) method we have developed for this purpose. The central tool of our approach is a method for reversible insertion of protons in the aqueous part of the DFTMD model system. As an illustration we discuss the application to the rutile TiO2/water and MnO2/water interface.

  14. Energy parameters of precipitating auroral electrons obtained by using photometric observations

    SciTech Connect

    Ono, Takayuki; Morishima, Kei )

    1994-02-15

    The authors present a ground based photometric method for measuring both the average energy and total energy flux for active discrete auroras. They make use of a multichannel photometer, with a narrow field of view. They monitor auroral emissions from atomic states and molecular bands, and by determining intensity ratios, are able to infer information relative to energy parameters of precipitating electrons in discrete arcs. They are able to look along magnetic axes. One observation is that there is a relationship between the energy flux and average energy, which can be considered ohmic in character, consistent with a model that precipitating electrons are accelerated along field lines by potential differences which can exist along these field lines.

  15. Space-frequency model of ultrawide-band interactions in free-electron lasers.

    PubMed

    Pinhasi, Y; Lurie, Yu; Yahalom, A

    2005-03-01

    The principle of operation of intense radiation devices such as microwave tubes, free-electron lasers, and masers, is based on a distributed interaction between an electron beam and electromagnetic radiation. Some of the effects emerging during the interaction involve a continuum of frequencies in their broadband spectrum. We developed a three-dimensional, space-frequency theory for the analysis and simulation of radiation excitation and propagation in electron devices and free-electron lasers operating in an ultrawide range of frequencies. The total electromagnetic field (radiation and space-charge waves) is presented in the frequency domain as an expansion in terms of transverse eigenmodes of the (cold) cavity, in which the field is excited and propagates. The mutual interaction between the electron beam and the electromagnetic field is fully described by coupled equations, expressing the evolution of mode amplitudes and electron beam dynamics. The approach is applied in a numerical particle code WB3D, simulating wideband interactions in free-electron lasers operating in the linear and nonlinear regimes.

  16. Observation of coherently enhanced tunable narrow-band terahertz transition radiation from a relativistic sub-picosecond electron bunch train

    SciTech Connect

    Piot, P.; Sun, Y. -E; Maxwell, T. J.; Ruan, J.; Lumpkin, A. H.; Rihaoui, M. M.; Thurman-Keup, R.

    2011-06-27

    We experimentally demonstrate the production of narrow-band (δf/f ~ =20% at f ~ = 0.5 THz) THz transition radiation with tunable frequency over [0.37, 0.86] THz. The radiation is produced as a train of sub-picosecond relativistic electron bunches transits at the vacuum-aluminum interface of an aluminum converter screen. In addition, we show a possible application of modulated beams to extend the dynamical range of a popular bunch length diagnostic technique based on the spectral analysis of coherent radiation.

  17. First Operation of an Ungated Diamond Field-Emission Array Cathode in a L-Band Radiofrequency Electron Source

    SciTech Connect

    Piot, P.; Brau, C. A.; Choi, B. K.; Blomberg, B.; Gabella, W. E.; Ivanov, B.; Jarvis, J.; Mendenhall, M. H.; Mihalcea, D.; Panuganti, S.; Prieto, P.; Reid, J.

    2014-06-30

    We report on the first successful operation of a field-emitter-array cathode in a conventional L-band radio-frequency electron source. The cathode consisted of an array of $\\sim 10^6$ diamond diamond tips on pyramids. Maximum current on the order of 15~mA were 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. Numerical simulations of the beam dynamics are also presented.

  18. Energy band structure tailoring of vertically aligned InAs/GaAsSb quantum dot structure for intermediate-band solar cell application by thermal annealing process.

    PubMed

    Liu, Wei-Sheng; Chu, Ting-Fu; Huang, Tien-Hao

    2014-12-15

    This study presents an band-alignment tailoring of a vertically aligned InAs/GaAs(Sb) quantum dot (QD) structure and the extension of the carrier lifetime therein by rapid thermal annealing (RTA). Arrhenius analysis indicates a larger activation energy and thermal stability that results from the suppression of In-Ga intermixing and preservation of the QD heterostructure in an annealed vertically aligned InAs/GaAsSb QD structure. Power-dependent and time-resolved photoluminescence were utilized to demonstrate the extended carrier lifetime from 4.7 to 9.4 ns and elucidate the mechanisms of the antimony aggregation resulting in a band-alignment tailoring from straddling to staggered gap after the RTA process. The significant extension in the carrier lifetime of the columnar InAs/GaAsSb dot structure make the great potential in improving QD intermediate-band solar cell application.

  19. Thermal electron energy distribution measurements in the ionosphere.

    NASA Technical Reports Server (NTRS)

    Hays, P. B.; Nagy, A. F.

    1973-01-01

    A recoverable payload instrumented for twilight airglow studies was launched by an Aerobee 150 from the White Sands Test Range on Feb. 8, 1971 at 13.56 UT. The payload included a low energy electron spectrometer (HARP) and a cylindrical Langmuir probe. The HARP electron spectrometer is a new device designed to make high resolution differential electron flux measurements. Measurements of ionospheric electron energy distribution in the range from about 0.2 to 4.0 eV are presented.

  20. Energy distribution asymmetry of electron precipitation signatures at Mars

    NASA Astrophysics Data System (ADS)

    Soobiah, Y. I. J.; Barabash, S.; Nilsson, H.; Stenberg, G.; Lundin, R.; Coates, A. J.; Winningham, J. D.; Frahm, R. A.

    2013-02-01

    The different types of asymmetry observed in the energy distributions of electrons and heavy-ions (M/Q=16-44) during signatures of electron precipitation in the Martian ionosphere have been classified. This has been achieved using the space plasma instrumentation of MEX ASPERA-3 from peri-centre altitude to 2200 km. ASPERA-3 ELS observes signatures of electron precipitation on 43.0% of MEX orbits. Unaccelerated electrons in the form of sudden electron flux enhancements are the most common type of electron precipitation signature at Mars and account for ∼70% of the events observed in this study. Electrons that form unaccelerated electron precipitation signatures are either local ionospheric electrons with enhanced density, or electrons transported from another region of ionosphere, solar wind or tail, or a combination of local and transported electrons. The heating of electrons has a strong influence on the shape of most electron energy spectra from accelerated precipitation signatures. On most occasions the general flow of heavy-ions away from Mars is unchanged during the precipitation of electrons, which is thought to be the result of the finite gyroradius effect of the heavy-ions on crustal magnetic field lines. Only ∼17% of events show some form of heavy-ion acceleration that is either concurrent or at the periphery of an electron precipitation signature. The most common combination of electron and heavy-ion energy distributions for signatures of electron precipitation involves electrons that visually have very little asymmetry or are isotropic and heavy-ions that have a upward net flux, and suggest the upward current associated with aurora. Due to a lack of reliable measurements of electrons travelling towards Mars, it is likely we miss further evidence of upward currents. The second most common combination of electron and heavy-ion energy distributions for signatures of electron precipitation, are those distributions of electrons that are asymmetric and

  1. Synthesis and energy band characterization of hybrid molecular materials based on organic–polyoxometalate charge-transfer salts

    SciTech Connect

    Tan, Chunxia; Bu, Weifeng

    2014-11-15

    A cationic amphiphilic molecule was synthesized and employed to encapsulate Lindqvist ([M{sub 6}O{sub 19}]{sup 2−}) and Keggin polyoxometalates ([SiM{sub 12}O{sub 40}]{sup 4−}, M=Mo, W) to form hybrid molecules through electrostatic interaction. The X-ray diffraction results illustrate that the former hybrids possess lamellar nanostructures in their solid states, while the latter hybrids show a cubic Im3m packing model with low intensities and poor long-range order. These hybrids have clear charge-transfer characters as shown in their deeper colors and UV–vis diffuse reflectance spectra. According to the reported reduction potentials of the POM acceptors and the band gaps deduced from their diffuse reflectance spectra, we have calculated the theoretical values of the lowest unoccupied molecular orbital (LUMO) position similar to the electron affinity (E{sub A}) of solid materials. Such energy level parameters are comparable to those of electroluminescence and electron-transport materials commonly used in organic electroluminescence devices. These organic–polyoxometalate charge-transfer salts have more advantages, such as higher decomposition temperatures, easier film fabrication and better electron affinities, which presumably would be used for electron-transport materials in the area of the electroluminescence. - Graphical abstract: Hybrid molecular materials with charge-transfer characters formed by a positively charged donor L and acceptors of the Lindqvist-type and Keggin-type POMs have lamellar and cubic structures in their solid state. - Highlights: • Charge-transfer salts are obtained by self-assembling POMs with an anthracene cation. • Their energy parameters are comparable to those of optoelectronic materials in OLEDs. • These POM-based hybrids could be applied in the area of optoelectronic devices.

  2. The magnetic toroidal sector: a broad-band electron-positron pair spectrometer

    NASA Astrophysics Data System (ADS)

    Hagmann, Siegbert; Hillenbrand, Pierre-Michel; Litvinov, Yuri; Spillmann, Uwe

    2016-05-01

    At the future relativistic storage-ring HESR at FAIR the study of electron-positron pairs from non-nuclear, atomic processes will be one of the goals of the experimental program with kinematically complete experiments focusing on momentum spectroscopy of coincident emission of electrons and positrons from free-free pairs and corresponding recoil ions. The underlying production mechanisms belong to central topics of QED in strong fields. We present first results on the electron-optical properties of a magnetic toroidal sector configuration enabling coincident detection of free-free electron-positron pairs; this spectrometer is suitable for implementation into a storage ring with a supersonic jet target and covering a wide range of lepton emission into the forward hemisphere. The simulation calculations are performed using the OPERA code.

  3. Renormalization of spin polarised itinerant electron bands in the normal state of a model ferromagnetic superconductor

    NASA Astrophysics Data System (ADS)

    Ma, Lei; Huang, Ai-Qun; Li, Jun

    2011-03-01

    This paper studies the normal state properties of itinerant electrons in a toy model, which is constructed according to the model for coexisting ferromagnetism and superconductivity proposed by Suhl [Suhl H 2001 Phys. Rev. Lett. 87 167007]. In this theory with ferromagnetic ordering based on localized spins, the exchange interaction J between conduction electrons and localized spin is taken as the pairing glue for s-wave superconductivity. It shows that this J term will first renormalize the normal state single conduction electron structures substantially. It finds dramatically enhanced or suppressed magnetization of itinerant electrons for positive or negative J. Singlet Cooper pairing can be ruled out due to strong spin polarisation in the J > 0 case while a narrow window for s-wave superconductivity is opened around some ferromagnetic J. Project supported by the National Natural Science Foundation of China (Grant No. 10574063).

  4. Intermediate-band photosensitive device with quantum dots embedded in energy fence barrier

    DOEpatents

    Forrest, Stephen R.; Wei, Guodan

    2010-07-06

    A plurality of layers of a first semiconductor material and a plurality of dots-in-a-fence barriers disposed in a stack between a first electrode and a second electrode. Each dots-in-a-fence barrier consists essentially of a plurality of quantum dots of a second semiconductor material embedded between and in direct contact with two layers of a third semiconductor material. Wave functions of the quantum dots overlap as at least one intermediate band. The layers of the third semiconductor material are arranged as tunneling barriers to require a first electron and/or a first hole in a layer of the first material to perform quantum mechanical tunneling to reach the second material within a respective quantum dot, and to require a second electron and/or a second hole in a layer of the first semiconductor material to perform quantum mechanical tunneling to reach another layer of the first semiconductor material.

  5. [The study on energy band structure of silicon nanowires with XPS].

    PubMed

    Fu, Zhong; Fu, Yan; Hu, Hui; Shao, Ming-Wang; Pan, Shi-Yan

    2007-09-01

    Silicon nanowires were obtained via oxide-assisted method, which was operated in a high temperature furnace at 1250 degrees C under 1000 Pa for 5 h using Ar as carrier gas. The silicon nanowires were etched with 5% HF aqueous solution for 5 min, and reacted with 1 X 10(-3) mol X L(-1) AuCL3 solution, and Au-modified silicon nanowires were obtained. The crystal structure of the products was characterized with XRD, and both of the patterns of Si and Au were observed. The morphology checked with SEM and TEM indicated large scale uniform silicon nanowires and Au particles on the surface of silicon nanowires. The average diameter of Au nanoparticls was 8 nm. The energy band structures obtained with XPS showed that gold nanoparticles are in negative charge and exist both at donor and acceptor levels. The Fermi level moved towards the top of valence band due to oxygen.

  6. Conduction-band electronic states of YbInCu{sub 4} studied by photoemission and soft x-ray absorption spectroscopies

    SciTech Connect

    Utsumi, Yuki; Kurihara, Hidenao; Maso, Hiroyuki; Tobimatsu, Komei; Sato, Hitoshi; Shimada, Kenya; Namatame, Hirofumi; Hiraoka, Koichi; Kojima, Kenichi; Ohkochi, Takuo; Fujimori, Shin-ichi; Takeda, Yukiharu; Saitoh, Yuji; Mimura, Kojiro; Ueda, Shigenori; Yamashita, Yoshiyuki; Yoshikawa, Hideki; Kobayashi, Keisuke; Oguchi, Tamio; Taniguchi, Masaki

    2011-09-15

    We have studied conduction-band (CB) electronic states of a typical valence-transition compound YbInCu{sub 4} by means of temperature-dependent hard x-ray photoemission spectroscopy (HX-PES) of the Cu 2p{sub 3/2} and In 3d{sub 5/2} core states taken at h{nu}=5.95 keV, soft x-ray absorption spectroscopy (XAS) of the Cu 2p{sub 3/2} core absorption region around h{nu}{approx}935 eV, and soft x-ray photoemission spectroscopy (SX-PES) of the valence band at the Cu 2p{sub 3/2} absorption edge of h{nu}=933.0 eV. With decreasing temperature below the valence transition at T{sub V}=42 K, we have found that (1) the Cu 2p{sub 3/2} and In 3d{sub 5/2} peaks in the HX-PES spectra exhibit the energy shift toward the lower binding-energy side by {approx}40 and {approx}30 meV, respectively, (2) an energy position of the Cu 2p{sub 3/2} main absorption peak in the XAS spectrum is shifted toward higher photon-energy side by {approx}100 meV, with an appearance of a shoulder structure below the Cu 2p{sub 3/2} main absorption peak, and (3) an intensity of the Cu L{sub 3}VV Auger spectrum is abruptly enhanced. These experimental results suggest that the Fermi level of the CB-derived density of states is shifted toward the lower binding-energy side. We have described the valence transition in YbInCu{sub 4} in terms of the charge transfer from the CB to Yb 4f states.

  7. Electron attachment to carbon dioxide clusters at very low electron energies

    SciTech Connect

    Stamatovic, A.; Leiter, K.; Ritter, W.; Stephan, K.; Maerk, T.D.

    1985-09-15

    Electron attachment to CO/sub 2/ clusters formed by nozzle expansion was investigated in a crossed molecular-beam--electron-impact--mass spectrometer system. In addition to cluster ions previously observed at 3--4 eV electron energy we observe presently cluster ions produced at around zero electron energy. Some of these ions are likely produced by a less dissociative production mechanism allowing the probing of cluster beams with better reliability than previously.

  8. An extension of the Eisberg-Resnick treatment for electron energies in many-electron atoms

    NASA Astrophysics Data System (ADS)

    Whitaker, M. A. B.; Bennett, I.

    1989-03-01

    Eisberg and Resnick present a simple argument for the energy of an electron in a multielectron atom using the concept of shielding from electrons in inner shells. The results of such a treatment are unfortunately confined so as to be out of range of experimental values. Here, the effect of electrons in outer shells is included, and, in the nonrelativistic region, energies are obtained for electrons in the first and second shells in reasonable agreement with experiment.

  9. Absence of a {open_quote}{open_quote}Threshold Effect{close_quote}{close_quote} in the Energy Loss of Slow Protons Traversing Large-Band-Gap Insulators

    SciTech Connect

    Eder, K.; Semrad, D.; Bauer, P.; Golser, R.; Maier-Komor, P.; Aumayr, F.; Penalba, M.; Arnau, A.; Ugalde, J.M.; Echenique, P.M.

    1997-11-01

    The electronic stopping cross section {var_epsilon} of slow hydrogen projectiles in large-band-gap insulators has been measured at energies of a few keV. Even at velocities as low as v{sub 0}/3 (v{sub 0}=c/137) , we find no influence of the band gap on the velocity dependence of {var_epsilon} , contrary to the case of gaseous targets with similar minimum excitation energy. The magnitude of {var_epsilon} and its essentially linear velocity dependence allow us to arrive at the following conclusion: Electron promotion processes contribute substantially to stopping due to formation of molecular orbitals. This points towards the existence of a bound electron state at a proton that moves slowly in an insulator. A simple model based on the calculation of molecular orbital correlation diagrams for the H/LiF collision system supports the idea of local reduction of the band gap of an insulating target. {copyright} {ital 1997} {ital The American Physical Society}

  10. An indirect method of studying band alignments in nBn photodetectors using off-axis electron holography

    SciTech Connect

    Shen, Xiao-Meng; He, Zhao-Yu; Liu, Shi; Lin, Zhi-Yuan; Zhang, Yong-Hang; Smith, David J.; McCartney, Martha R.

    2015-09-21

    Mid-wave and long-wave infrared nBn photodetectors with absorbers consisting of InAs/InAsSb superlattices and barriers consisting of InAs/AlGaSb(As) superlattices were grown using molecular beam epitaxy. High-resolution X-ray diffraction showing significant differences in Ga composition in the barrier layer, and different dark current behavior at 77 K, suggested the possibility of different types of band alignments between the barrier layer and the absorber for the mid- and long-wave infrared samples. Examination of the barrier layers using off-axis electron holography showed the presence of positive charge with an estimated density of 1.8 × 10{sup 17}/cm{sup 3} in the mid-wave sample as a result of a type-II band alignment, whereas negligible charge was detected in the long-wave sample, consistent with a type-I band alignment.

  11. Observation of an electron band above the Fermi level in FeTe₀.₅₅Se₀.₄₅ from in-situ surface doping

    SciTech Connect

    Zhang, P.; Richard, P.; Xu, N.; Xu, Y. -M.; Ma, J.; Qian, T.; Fedorov, A. V.; Denlinger, J. D.; Gu, G. D.; Ding, H.

    2014-10-27

    We used in-situ potassium (K) evaporation to dope the surface of the iron-based superconductor FeTe₀.₅₅Se₀.₄₅. The systematic study of the bands near the Fermi level confirms that electrons are doped into the system, allowing us to tune the Fermi level of this material and to access otherwise unoccupied electronic states. In particular, we observe an electron band located above the Fermi level before doping that shares similarities with a small three-dimensional pocket observed in the cousin, heavily-electron-doped KFe₂₋xSe₂ compound.

  12. Observation of an electron band above the Fermi level in FeTe₀.₅₅Se₀.₄₅ from in-situ surface doping

    DOE PAGES

    Zhang, P.; Richard, P.; Xu, N.; Xu, Y. -M.; Ma, J.; Qian, T.; Fedorov, A. V.; Denlinger, J. D.; Gu, G. D.; Ding, H.

    2014-10-27

    We used in-situ potassium (K) evaporation to dope the surface of the iron-based superconductor FeTe₀.₅₅Se₀.₄₅. The systematic study of the bands near the Fermi level confirms that electrons are doped into the system, allowing us to tune the Fermi level of this material and to access otherwise unoccupied electronic states. In particular, we observe an electron band located above the Fermi level before doping that shares similarities with a small three-dimensional pocket observed in the cousin, heavily-electron-doped KFe₂₋xSe₂ compound.

  13. Interaction of an ultrarelativistic electron bunch train with a W-band accelerating structure: High power and high gradient

    DOE PAGES

    Wang, D.; Antipov, S.; Jing, C.; Power, J. G.; Conde, M.; Wisniewski, E.; Liu, W.; Qiu, J.; Ha, G.; Dolgashev, V.; et al

    2016-02-05

    Electron beam interaction with high frequency structures (beyond microwave regime) has a great impact on future high energy frontier machines. We report on the generation of multimegawatt pulsed rf power at 91 GHz in a planar metallic accelerating structure driven by an ultrarelativistic electron bunch train. This slow-wave wakefield device can also be used for high gradient acceleration of electrons with a stable rf phase and amplitude which are controlled by manipulation of the bunch train. To achieve precise control of the rf pulse properties, a two-beam wakefield interferometry method was developed in which the rf pulse, due to themore » interference of the wakefields from the two bunches, was measured as a function of bunch separation. As a result, measurements of the energy change of a trailing electron bunch as a function of the bunch separation confirmed the interferometry method.« less

  14. Interaction of an Ultrarelativistic Electron Bunch Train with a W-Band Accelerating Structure: High Power and High Gradient.

    PubMed

    Wang, D; Antipov, S; Jing, C; Power, J G; Conde, M; Wisniewski, E; Liu, W; Qiu, J; Ha, G; Dolgashev, V; Tang, C; Gai, W

    2016-02-01

    Electron beam interaction with high frequency structures (beyond microwave regime) has a great impact on future high energy frontier machines. We report on the generation of multimegawatt pulsed rf power at 91 GHz in a planar metallic accelerating structure driven by an ultrarelativistic electron bunch train. This slow-wave wakefield device can also be used for high gradient acceleration of electrons with a stable rf phase and amplitude which are controlled by manipulation of the bunch train. To achieve precise control of the rf pulse properties, a two-beam wakefield interferometry method was developed in which the rf pulse, due to the interference of the wakefields from the two bunches, was measured as a function of bunch separation. Measurements of the energy change of a trailing electron bunch as a function of the bunch separation confirmed the interferometry method. PMID:26894715

  15. Electronic properties of InP (001)/HfO{sub 2} (001) interface: Band offsets and oxygen dependence

    SciTech Connect

    KC, Santosh; Dong, Hong; Longo, Roberto C.; Xiong, Ka; Wang, Weichao; Wallace, Robert M.; Cho, Kyeongjae

    2014-01-14

    Using ab-initio methods, atomic structures and electronic properties of InP (001)/HfO{sub 2} (001) interface are studied within the framework of density functional theory. We examine the InP/HfO{sub 2} model interface electronic structures under varying oxidation conditions. The effects of indium and phosphorous concentrations on interfacial bonding, defect states, band offsets, and the thermodynamic stability at the interface are also investigated. The origin of interfacial gap states in InP (001)/HfO{sub 2} (001) interface are proposed, mainly from the P-rich oxides, which is validated by our experimental work. This highlights the importance of surface passivation prior to high-κ deposition based on the in situ spectroscopic results of atomic layer deposition of HfO{sub 2} on InP.

  16. Electron polarimetry at low energies in Hall C at JLab

    NASA Astrophysics Data System (ADS)

    Gaskell, D.

    2013-11-01

    Although the majority of Jefferson Lab experiments require multi-GeV electron beams, there have been a few opportunities to make electron beam polarization measurements at rather low energies. This proceedings will discuss some of the practical difficulties encountered in performing electron polarimetry via Mo/ller scattering at energies on the order of a few hundred MeV. Prospects for Compton polarimetry at very low energies will also be discussed. While Mo/ller scattering is likely the preferred method for electron polarimetry at energies below 500 MeV, there are certain aspects of the polarimeter and experiment design that must be carefully considered.

  17. Commercialization of an S-band standing-wave electron accelerator for industrial applications

    NASA Astrophysics Data System (ADS)

    Moon, Jin-Hyeok; Kwak, Gyeong-Il; Han, Jae-Ik; Lee, Gyu-Baek; Jeon, Seong-Hwan; Kim, Jae-Young; Hwang, Cheol-Bin; Lee, Gi-Yong; Kim, Young-Man; Park, Sung-Ju

    2016-09-01

    An electron accelerator system has been developed for use in industrial, as well as possible medical, applications. Based on our experiences achieved during prototype system development and various electron beam acceleration tests, we have built a stable and compact system for sales purposes. We have integrated a self-developed accelerating cavity, an E-gun pulse driver, a radio-frequency (RF) power system, a vacuum system, a cooling system, etc. into a frame with a size of 1800 × 1000 × 1500 mm3. The accelerating structure is a side-coupled standing-wave type operating in the π/2 mode (tuned to~3 GHz). The RF power is provided by using a magnetron driven by a solid-state modulator. The electron gun is a triode type with a dispenser cathode (diameter of 11 mm). The system is capable of delivering a maximum 900-W average electron beam power with tight focusing at the target. Until now, we have performed various electron beam tests and X-ray beam tests after having built the system, have completed the beam assessment for commercializations, and have been preparing full-fledged sales activity. This article reports on our system development processes and on some of our early test results for commercializations.

  18. Gd3+ spin-lattice relaxation via multi-band conduction electrons in Y(1-x)Gd(x)In3: an electron spin resonance study.

    PubMed

    Cabrera-Baez, M; Iwamoto, W; Magnavita, E T; Osorio-Guillén, J M; Ribeiro, R A; Avila, M A; Rettori, C

    2014-04-30

    Interest in the electronic structure of the intermetallic compound YIn3 has been renewed with the recent discovery of superconductivity at T ∼ 1 K, which may be filamentary in nature. In this work we perform electron spin resonance (ESR) experiments on Gd(3+) doped YIn3 (Y1-xGdxIn3; 0.001 ⪅ x ⩽̸ 0.08), showing that the spin-lattice relaxation of the Gd(3+) ions, due to the exchange interaction between the Gd(3+) localized magnetic moment and the conduction electrons (ce), is processed via the presence of s-, p- and d-type ce at the YIn3 Fermi level. These findings are revealed by the Gd(3+) concentration dependence of the Korringa-like relaxation rate d(ΔH)/dT and g-shift (Δg = g - 1.993), that display bottleneck relaxation behavior for the s-electrons and unbottleneck behavior for the p- and d-electrons. The Korringa-like relaxation rates vary from 22(2) Oe/K for x ⪅ 0.001 to 8(2) Oe/K for x = 0.08 and the g-shift values change, respectively, from a positive Δg = +0.047(10) to a negative Δg = -0.008(4). Analysis in terms of a three-band ce model allows the extraction of the corresponding exchange interaction parameters Jfs, Jfp and Jfd.

  19. Below band-gap laser ablation of diamond for transmission electron microscopy

    NASA Technical Reports Server (NTRS)

    George, T.; Foote, M. C.; Vasquez, R. P.; Fortier, E. P.; Posthill, J. B.

    1993-01-01

    A 248 nm excimer laser was used to thin naturally occurring type 1a diamond substrates at normal and glancing (22 deg) incidence. Perforation of a 250-micron-thick substrate was achieved in about 15 min at normal incidence. While the substrate thinned at glancing incidence was found to have large electron-transparent areas, that thinned at normal incidence required additional argon-ion milling to achieve electron transparency. X-ray photoelectron spectroscopy of the back surface of the diamond failed to detect any graphite or glassy carbon, confirming that damage due to laser ablation occurs only at the incident surface. Samples prepared using this technique imaged in the transmission electron microscope were observed to have retained the nitrogen platelets characteristic of such type 1a diamonds.

  20. Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes

    DOE PAGES

    Zarkevich, Nikolai A.; Johnson, Duane D.

    2015-01-09

    The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with a serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, then C2-NEB finds it too. Improved stability of C2-NEB makes it suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS, but guarantees, by construction, that the climbing images approach it from the opposite sides along the MEP.more » In addition, C2-NEB provides an accuracy estimate from the three images: the highest-energy one and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and the generalized solid-state NEB.« less