Comparison and fit of the two and six band k.p models for the band edge structure of Pbsub(1-x)Snsub(x)Te

International Nuclear Information System (INIS)

Weissman, Y.

1975-10-01

The band edge structure of Pbsub(1-x)Snsub(x)Te is derived in detail using a two band ellipsoidal model and compared with a more rigorous calculation based on six bands. A quantitative comparison is made for two values of the energy gap, corresponding to the cases where x=0 and x=0.17. It was found that, for the occupied states in nondegenerate materials, both models are practically equivalent. Discrepancies may occur only in high degeneracies or deep inversion layers. The agreement between both models was significantly improved by introducing an effective energy gap in the two band model. It is suggested that the use of the effective energy gap may improve the agreement between the two band model and experiment whenever the details of the band edge structure enter the interpretation of the experimental results. (author)

Electronic and magnetic properties of MoSe2 armchair nanoribbons controlled by the different edge structures

Science.gov (United States)

Zhang, Hui; Zhao, Xu; Gao, Yonghui; Wang, Haiyang; Wang, Tianxing; Wei, Shuyi

2018-03-01

Tow-dimensional materials obviously have potential applications in next-generation nanodevices because of their extraordinary physical and chemical properties and the demands of the market. Using first-principle calculation based on density functional theory, we explore electronic and magnetic properties of the different nanoribbons with various edge structures, namely, with hydrogenation or not. In addition, we also calculate the binding energy to analyze the stability of the nanoribbon. Our calculations tell us that the passivated nanoribbons have the positive binding energies, which indicates the passivated nanoribbons are relative stable and hydrogenation can improve the stability of the bare nanoribbons due to the reduction of the dangling bonds. Among of them, full hydrogenation has the highest stability. We find all the nanoribbons with full and without hydrogenation are nonmagnetic semiconductors. It is worth mentioning that hydrogenation can induce the bare nanoribbons to transform gradually from indirect band gap semiconductor to direct band gap semiconductor, even to half-metal. In addition, the magnetic moment of the bare nanoribbon change bit by bit as the rate of hydrogenation increases. When the edge atoms are fully hydrogenated, the magnetic moment return to zero. What's more, our research results still confirm that electronic and magnetic properties of the nanorribons without and with different edge passivation are mainly contributed by the atoms at the edges. These studies about MoSe2 nanoribbons will shed light on the further development of the relevant nanodevices in versatile applications, such as spintronics and energy harvesting.

Defect induced structural inhomogeneity, ultraviolet light emission and near-band-edge photoluminescence broadening in degenerate In2O3 nanowires

Science.gov (United States)

Mukherjee, Souvik; Sarkar, Ketaki; Wiederrecht, Gary P.; Schaller, Richard D.; Gosztola, David J.; Stroscio, Michael A.; Dutta, Mitra

2018-04-01

We demonstrate here defect induced changes on the morphology and surface properties of indium oxide (In2O3) nanowires and further study their effects on the near-band-edge (NBE) emission, thereby showing the significant influence of surface states on In2O3 nanostructure based device characteristics for potential optoelectronic applications. In2O3 nanowires with cubic crystal structure (c-In2O3) were synthesized via carbothermal reduction technique using a gold-catalyst-assisted vapor-liquid-solid method. Onset of strong optical absorption could be observed at energies greater than 3.5 eV consistent with highly n-type characteristics due to unintentional doping from oxygen vacancy ({V}{{O}}) defects as confirmed using Raman spectroscopy. A combination of high resolution transmission electron microscopy, x-ray photoelectron spectroscopy and valence band analysis on the nanowire morphology and stoichiometry reveals presence of high-density of {V}{{O}} defects on the surface of the nanowires. As a result, chemisorbed oxygen species can be observed leading to upward band bending at the surface which corresponds to a smaller valence band offset of 2.15 eV. Temperature dependent photoluminescence (PL) spectroscopy was used to study the nature of the defect states and the influence of the surface states on the electronic band structure and NBE emission has been discussed. Our data reveals significant broadening of the NBE PL peak consistent with impurity band broadening leading to band-tailing effect from heavy doping.

Strong band edge luminescence from InN films grown on Si substrates by electron cyclotron resonance-assisted molecular beam epitaxy

International Nuclear Information System (INIS)

Yodo, Tokuo; Yona, Hiroaki; Ando, Hironori; Nosei, Daiki; Harada, Yoshiyuki

2002-01-01

We observed strong band edge luminescence at 8.5-200 K from 200-880 nm thick InN films grown on 10 nm thick InN buffer layers on Si(001) and Si(111) substrates by electron cyclotron resonance-assisted molecular beam epitaxy. The InN film on the Si(001) substrate exhibited strong band edge photoluminescence (PL) emission at 1.814 eV at 8.5 K, tentatively assigned as donor to acceptor pair [DAP (α-InN)] emission from wurtzite-InN (α-InN) crystal grains, while those on Si(111) showed other stronger band edge PL emissions at 1.880, 2.081 and 2.156 eV, tentatively assigned as donor bound exciton [D 0 X(α-InN)] from α-InN grains, DAP (β-InN) and D 0 X (β-InN) emissions from zinc blende-InN (β-InN) grains, respectively

Conduction band-edge d-states in high-k dielectrics due to Jahn-Teller term splittings

International Nuclear Information System (INIS)

Lucovsky, G.; Fulton, C.C.; Zhang, Y.; Luning, J.; Edge, L.; Whitten, J.L.; Nemanich, R.J.; Schlom, D.G.; Afanase'v, V.V.

2005-01-01

X-ray absorption spectroscopy (XAS) is used to study conduction band edge electronic structure of high-k transition metal (TM) and trivalent lanthanide series rare earth (RE) oxide dielectrics. Empty TM/RE d-states are studied by intra-atomic transitions originating in core level spin-orbit split p-states, and conduction band states are studied in inter-atomic transitions which originate in the oxygen atom 1s core level state. In non-crystalline Zr and Hf silicate alloys, the local bonding symmetry, or crystal field splits these d-states into doubly and triply degenerate features. In nano-crystalline oxides, there are additional d-state splittings due to contributions of more distant neighbors that completely remove d-state degeneracies via the Jahn-Teller effect mechanism. This gives rise to highly localized band edge states that are electronically active in photoconductivity, internal photoemission, and act as bulk traps in metal oxide semiconductor (MOS) devices

Degenerate band edge laser

Science.gov (United States)

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

2018-05-01

We propose a class of lasers based on a fourth-order exceptional point of degeneracy (EPD) referred to as the degenerate band edge (DBE). EPDs have been found in parity-time-symmetric photonic structures that require loss and/or gain; here we show that the DBE is a different kind of EPD since it occurs in periodic structures that are lossless and gainless. Because of this property, a small level of gain is sufficient to induce single-frequency lasing based on a synchronous operation of four degenerate Floquet-Bloch eigenwaves. This lasing scheme constitutes a light-matter interaction mechanism that leads also to a unique scaling law of the laser threshold with the inverse of the fifth power of the laser-cavity length. The DBE laser has the lowest lasing threshold in comparison to a regular band edge laser and to a conventional laser in cavities with the same loaded quality (Q ) factor and length. In particular, even without mirror reflectors the DBE laser exhibits a lasing threshold which is an order of magnitude lower than that of a uniform cavity laser of the same length and with very high mirror reflectivity. Importantly, this novel DBE lasing regime enforces mode selectivity and coherent single-frequency operation even for pumping rates well beyond the lasing threshold, in contrast to the multifrequency nature of conventional uniform cavity lasers.

Electronic structure and magnetic properties of zigzag blue phosphorene nanoribbons

Energy Technology Data Exchange (ETDEWEB)

Hu, Tao; Hong, Jisang, E-mail: hongj@pknu.ac.kr [Department of Physics, Pukyong National University, Busan 608-737 (Korea, Republic of)

2015-08-07

We investigated the electronic structure and magnetism of zigzag blue phosphorene nanoribbons (ZBPNRs) using first principles density functional theory calculations by changing the widths of ZBPNRs from 1.5 to 5 nm. In addition, the effect of H and O passivation was explored as well. The ZBPNRs displayed intra-edge antiferromagnetic ground state with a semiconducting band gap of ∼0.35 eV; and this was insensitive to the edge structure relaxation effect. However, the edge magnetism of ZBPNRs disappeared with H-passivation. Moreover, the band gap of H-passivated ZBPNRs was greatly enhanced because the calculated band gap was ∼1.77 eV, and this was almost the same as that of two-dimensional blue phosphorene layer. For O-passivated ZBPNRs, we also found an intra-edge antiferromagnetic state. Besides, both unpassivated and O-passivated ZBPNRs preserved almost the same band gap. We predict that the electronic band structure and magnetic properties can be controlled by means of passivation. Moreover, the edge magnetism can be also modulated by the strain. Nonetheless, the intrinsic physical properties are size independent. This feature can be an advantage for device applications because it may not be necessary to precisely control the width of the nanoribbon.

Photonic band edge assisted spontaneous emission enhancement from all Er3+ 1-D photonic band gap structure

Science.gov (United States)

Chiasera, A.; Meroni, C.; Varas, S.; Valligatla, S.; Scotognella, F.; Boucher, Y. G.; Lukowiak, A.; Zur, L.; Righini, G. C.; Ferrari, M.

2018-06-01

All Er3+ doped dielectric 1-D Photonic Band Gap Structure was fabricated by rf-sputtering technique. The structure was constituted by of twenty pairs of SiO2/TiO2 alternated layers doped with Er3+ ions. The scanning electron microscopy was used to check the morphology of the structure. Transmission measurements put in evidence the stop band in the range 1500 nm-1950 nm. The photoluminescence measurements were obtained by optically exciting the sample and detecting the emitted light in the 1.5 μm region at different detection angles. Luminescence spectra and luminescence decay curves put in evidence that the presence of the stop band modify the emission features of the Er3+ ions.

Structural, electronic and magnetic properties of transition-metal embedded zigzag-edged graphene nanoribbons

International Nuclear Information System (INIS)

Yu Guodong; Lü Xiaoling; Jiang Liwei; Gao Wenzhu; Zheng Yisong

2013-01-01

By means of ab initio calculations within density-functional theory, the structural, electronic and magnetic properties of a zigzag-edged graphene nanoribbon (ZGNR) with 3d transition-metal atoms (TMAs) (Sc–Zn) embedded in the periodically distributed single vacancies are systematically studied. Different from the pristine ZGNR, all of these composite structures show the subband structures with nontrivial spin polarizations, regardless of the type and the embedding position of the TMA. Embedding one kind of these atoms (V, Cr, Ni, Cu or Zn) near one ribbon edge can cause a notable edge distortion. Except for the cases of Sc, Fe and Co doping, other kinds of TMAs embedded near an edge of the ribbon can suppress the inherent magnetism of the zigzag edge. By further analysis, we find that two effects are responsible for the suppression of edge magnetism. One is the variation of the occupied spin-polarized subbands due to the hybridization of the edge state of the ZGNR and 3d atomic states of the dopant. The other is the delocalization of the edge state caused by the exotic TMA. The unilateral magnetism of these TMA-embedded ZGNRs can be utilized to realize the spin-polarized electronic transport, which is the key electronic property in the context of spintronics applications of carbon-based materials. (paper)

Electronic band structures of binary skutterudites

Energy Technology Data Exchange (ETDEWEB)

Khan, Banaras [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Aliabad, H.A. Rahnamaye [Department of Physics, Hakim Sabzevari University, Sabzevar (Iran, Islamic Republic of); Saifullah [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Jalali-Asadabadi, S. [Department of Physics, Faculty of Science, University of Isfahan (UI), 81744 Isfahan (Iran, Islamic Republic of); Khan, Imad [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Ahmad, Iftikhar, E-mail: ahma5532@gmail.com [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan)

2015-10-25

The electronic properties of complex binary skutterudites, MX{sub 3} (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures.

Electronic band structures of binary skutterudites

International Nuclear Information System (INIS)

Khan, Banaras; Aliabad, H.A. Rahnamaye; Saifullah; Jalali-Asadabadi, S.; Khan, Imad; Ahmad, Iftikhar

2015-01-01

The electronic properties of complex binary skutterudites, MX 3 (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures

Mapping Catalytically Relevant Edge Electronic States of MoS2

Science.gov (United States)

2018-01-01

Molybdenum disulfide (MoS2) is a semiconducting transition metal dichalcogenide that is known to be a catalyst for both the hydrogen evolution reaction (HER) as well as for hydro-desulfurization (HDS) of sulfur-rich hydrocarbon fuels. Specifically, the edges of MoS2 nanostructures are known to be far more catalytically active as compared to unmodified basal planes. However, in the absence of the precise details of the geometric and electronic structure of the active catalytic sites, a rational means of modulating edge reactivity remain to be developed. Here we demonstrate using first-principles calculations, X-ray absorption spectroscopy, as well as scanning transmission X-ray microscopy (STXM) imaging that edge corrugations yield distinctive spectroscopic signatures corresponding to increased localization of hybrid Mo 4d states. Independent spectroscopic signatures of such edge states are identified at both the S L2,3 and S K-edges with distinctive spatial localization of such states observed in S L2,3-edge STXM imaging. The presence of such low-energy hybrid states at the edge of the conduction band is seen to correlate with substantially enhanced electrocatalytic activity in terms of a lower Tafel slope and higher exchange current density. These results elucidate the nature of the edge electronic structure and provide a clear framework for its rational manipulation to enhance catalytic activity. PMID:29721532

Electronic band structure in porous silicon studied by photoluminescence and photoluminescence excitation spectroscopy

International Nuclear Information System (INIS)

Lee, Ki-Won; Kim, Young-You

2004-01-01

In this research, we used photoluminescence (PL) and photoluminescence excitation (PLE) to visualize the electronic band structure in porous silicon (PS). From the combined results of the PLE measurements at various PL emission energies and the PL measurements under excitation at various PLE absorption energies, we infer that three different electronic band structures, originating from different luminescent origins, give rise to the PL spectrum. Through either thermal activation or diffusive transfer, excited carriers are moved to each of the electronic band structures.

Effect of the van der Waals interaction on the electron energy-loss near edge structure theoretical calculation.

Science.gov (United States)

Katsukura, Hirotaka; Miyata, Tomohiro; Tomita, Kota; Mizoguchi, Teruyasu

2017-07-01

The effect of the van der Waals (vdW) interaction on the simulation of the electron energy-loss near edge structure (ELNES) by a first-principles band-structure calculation is reported. The effect of the vdW interaction is considered by the Tkatchenko-Scheffler scheme, and the change of the spectrum profile and the energy shift are discussed. We perform calculations on systems in the solid, liquid and gaseous states. The transition energy shifts to lower energy by approximately 0.1eV in the condensed (solid and liquid) systems by introducing the vdW effect into the calculation, whereas the energy shift in the gaseous models is negligible owing to the long intermolecular distance. We reveal that the vdW interaction exhibits a larger effect on the excited state than the ground state owing to the presence of an excited electron in the unoccupied band. Moreover, the vdW effect is found to depend on the local electron density and the molecular coordination. In addition, this study suggests that the detection of the vdW interactions exhibited within materials is possible by a very stable and high resolution observation. Copyright © 2016 Elsevier B.V. All rights reserved.

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

Science.gov (United States)

Hai, Kuo; Yu, Ning; Jia, Jiangping

2018-06-01

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

Effects of side-chain and electron exchange correlation on the band structure of perylene diimide liquid crystals: a density functional study.

Science.gov (United States)

Arantes, J T; Lima, M P; Fazzio, A; Xiang, H; Wei, Su-Huai; Dalpian, G M

2009-04-23

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.

The effect of spin-orbit coupling in band structure and edge states of bilayer graphene

Energy Technology Data Exchange (ETDEWEB)

Sahdan, Muhammad Fauzi; Darma, Yudi, E-mail: yudi@fi.itb.ac.id [Department of Physics, InstitutTeknologi Bandung, Jalan Ganesa 10, Bandung 40132 (Indonesia)

2015-04-16

Topological insulators are predicted to be useful ranging from spintronics to quantum computation. Graphene was first predicted to be the precursor of topological insulator by Kane-Mele. They developed a Hamiltonian model to describe the gap opening in graphene. In this work, we investigate the band structure of bilayer grapheme and also its edge states by using this model with analytical approach. The results of our calculation show that the gap opening occurs at K and K’ point in bilayer graphene.In addition, a pair of gapless edge modes occurs both in the zigzag and arm-chair configurations are no longer exist. There are gap created at the edge even though thery are very small.

Strain-activated edge reconstruction of graphene nanoribbons

KAUST Repository

Cheng, Yingchun

2012-02-17

The edge structure and width of graphene nanoribbons (GNRs) are crucial factors for the electronic properties. A combination of experiment and first-principles calculations allows us to determine the mechanism of the hexagon-hexagon to pentagon-heptagon transformation. GNRs thinner than 2 nm have been fabricated by bombardment of graphene with high-energetic Au clusters. The edges of the GNRs are modified in situ by electron irradiation. Tensile strain along the edge decreases the transformation energy barrier. Antiferromagnetism and a direct band gap are found for a zigzag GNR, while a fully reconstructed GNR shows an indirect band gap. A GNR reconstructed on only one edge exhibits ferromagnetism. We propose that strain is an effective method to tune the edge and, therefore, the electronic structure of thin GNRs for graphene-based electronics.

Strain-activated edge reconstruction of graphene nanoribbons

KAUST Repository

Cheng, Yingchun; Han, Yu; Schwingenschlö gl, Udo; Wang, H. T.; Zhang, Xixiang; Zhu, Y. H.; Zhu, Zhiyong

2012-01-01

The edge structure and width of graphene nanoribbons (GNRs) are crucial factors for the electronic properties. A combination of experiment and first-principles calculations allows us to determine the mechanism of the hexagon-hexagon to pentagon-heptagon transformation. GNRs thinner than 2 nm have been fabricated by bombardment of graphene with high-energetic Au clusters. The edges of the GNRs are modified in situ by electron irradiation. Tensile strain along the edge decreases the transformation energy barrier. Antiferromagnetism and a direct band gap are found for a zigzag GNR, while a fully reconstructed GNR shows an indirect band gap. A GNR reconstructed on only one edge exhibits ferromagnetism. We propose that strain is an effective method to tune the edge and, therefore, the electronic structure of thin GNRs for graphene-based electronics.

Electronic structure characterization and bandgap engineeringofsolar hydrogen materials

Energy Technology Data Exchange (ETDEWEB)

Guo, Jinghua

2007-11-01

Bandgap, band edge positions as well as the overall band structure of semiconductors are of crucial importance in photoelectrochemical and photocatalytic applications. The energy position of the band edge level can be controlled by the electronegativity of the dopants, the pH of the solution (flatband potential variation of 60 mV per pH unit), as well as by quantum confinement effects. Accordingly, band edges and bandgap can be tailored to achieve specific electronic, optical or photocatalytic properties. Synchrotron radiation with photon energy at or below 1 keV is giving new insight into such areas as condensed matter physics and extreme ultraviolet optics technology. In the soft x-ray region, the question tends to be, what are the electrons doing as they migrated between the atoms. In this paper, I will present a number of soft x-ray spectroscopic study of nanostructured 3d metal compounds Fe{sub 2}O{sub 3} and ZnO.

New Kronig-Penney equation emphasizing the band edge conditions

International Nuclear Information System (INIS)

Szmulowicz, Frank

2008-01-01

The Kronig-Penney problem is a textbook example for discussing band dispersions and band gap formation in periodic layered media. For example, in photonic crystals, the behaviour of bands next to the band edges is important for further discussions of such effects as inhibited light emission, slow light and negative index of refraction. However, the standard Kronig-Penney equation does not explicitly state the band edge conditions. This paper derives a new solution for the Kronig-Penney problem that explicitly displays the band edge conditions as well as contains all other essential physics of band formation. Therefore, the present exposition should show the student that the band edge conditions are not simply special cases of the familiar Kronig-Penney equation but, instead, are an integral part of the band theory. For the computationally minded student, the new equation is particularly convenient for calculating the positions of closely spaced band edges. The present results can be taught alongside the Kronig-Penney equation in advanced undergraduate or beginning graduate quantum mechanics, solid state theory and photonics courses dealing with wave propagation through periodic layered media

Band structure and optical properties of sinusoidal superlattices: ZnSe1-xTex

International Nuclear Information System (INIS)

Yang, G.; Lee, S.; Furdyna, J. K.

2000-01-01

This paper examines the band structure and optical selection rules in superlattices with a sinusoidal potential profile. The analysis is motivated by the recent successful fabrication of high quality ZnSe 1-x Te x superlattices in which the composition x varies sinusoidally along the growth direction. Although the band alignment in the ZnSe 1-x Te x sinusoidal superlattices is staggered (type II), they exhibit unexpectedly strong photoluminescence, thus suggesting interesting optical behavior. The band structure of such sinusoidal superlattices is formulated in terms of the nearly-free-electron (NFE) approximation, in which the superlattice potential is treated as a perturbation. The resulting band structure is unique, characterized by a single minigap separating two wide, free-electron-like subbands for both electrons and holes. Interband selection rules are derived for optical transitions involving conduction and valence-band states at the superlattice Brillouin-zone center, and at the zone edge. A number of transitions are predicted due to wave-function mixing of different subband states. It should be noted that the zone-center and zone-edge transitions are especially easy to distinguish in these superlattices because of the large width of the respective subbands. The results of the NFE approximation are shown to hold surprisingly well over a wide range of parameters, particularly when the period of the superlattice is short. (c) 2000 The American Physical Society

Defect induced structural inhomogeneity, ultraviolet light emission and near-band-edge photoluminescence broadening in degenerate In ₂ O ₃ nanowires

Energy Technology Data Exchange (ETDEWEB)

Mukherjee, Souvik; Sarkar, Ketaki; Wiederrecht, Gary P.; Schaller, Richard D.; Gosztola, David J.; Stroscio, Michael A.; Dutta, Mitra

2018-03-01

We demonstrate here defect induced changes on the morphology and surface properties of indium oxide (In2O3) nanowires and further study their effects on the near-band-edge (NBE) emission, thereby showing the significant influence of surface states on In2O3 nanostructure based device characteristics for potential optoelectronic applications. In2O3 nanowires with cubic crystal structure (c-In2O3) were synthesized via carbothermal reduction technique using a gold-catalyst-assisted vapor–liquid–solid method. Onset of strong optical absorption could be observed at energies greater than 3.5 eV consistent with highly n-type characteristics due to unintentional doping from oxygen vacancy (VO) defects as confirmed using Raman spectroscopy. A combination of high resolution transmission electron microscopy, x-ray photoelectron spectroscopy and valence band analysis on the nanowire morphology and stoichiometry reveals presence of high-density of VO defects on the surface of the nanowires. As a result, chemisorbed oxygen species can be observed leading to upward band bending at the surface which corresponds to a smaller valence band offset of 2.15 eV. Temperature dependent photoluminescence (PL) spectroscopy was used to study the nature of the defect states and the influence of the surface states on the electronic band structure and NBE emission has been discussed. Our data reveals significant broadening of the NBE PL peak consistent with impurity band broadening leading to band-tailing effect from heavy doping.

Fermi-edge superfluorescence from a quantum-degenerate electron-hole gas

Science.gov (United States)

Kim, Ji-Hee; , G. Timothy Noe, II; McGill, Stephen A.; Wang, Yongrui; Wójcik, Aleksander K.; Belyanin, Alexey A.; Kono, Junichiro

2013-11-01

Nonequilibrium can be a source of order. This rather counterintuitive statement has been proven to be true through a variety of fluctuation-driven, self-organization behaviors exhibited by out-of-equilibrium, many-body systems in nature (physical, chemical, and biological), resulting in the spontaneous appearance of macroscopic coherence. Here, we report on the observation of spontaneous bursts of coherent radiation from a quantum-degenerate gas of nonequilibrium electron-hole pairs in semiconductor quantum wells. Unlike typical spontaneous emission from semiconductors, which occurs at the band edge, the observed emission occurs at the quasi-Fermi edge of the carrier distribution. As the carriers are consumed by recombination, the quasi-Fermi energy goes down toward the band edge, and we observe a continuously red-shifting streak. We interpret this emission as cooperative spontaneous recombination of electron-hole pairs, or superfluorescence (SF), which is enhanced by Coulomb interactions near the Fermi edge. This novel many-body enhancement allows the magnitude of the spontaneously developed macroscopic polarization to exceed the maximum value for ordinary SF, making electron-hole SF even more ``super'' than atomic SF.

Electronic structure characterization and bandgap engineering of solar hydrogen materials

International Nuclear Information System (INIS)

Guo, Jinghua

2007-01-01

Bandgap, band edge positions as well as the overall band structure of semiconductors are of crucial importance in photoelectrochemical and photocatalytic applications. The energy position of the band edge level can be controlled by the electronegativity of the dopants, the pH of the solution (flatband potential variation of 60 mV per pH unit), as well as by quantum confinement effects. Accordingly, band edges and bandgap can be tailored to achieve specific electronic, optical or photocatalytic properties. Synchrotron radiation with photon energy at or below 1 keV is giving new insight into such areas as condensed matter physics and extreme ultraviolet optics technology. In the soft x-ray region, the question tends to be, what are the electrons doing as they migrated between the atoms. In this paper, I will present a number of soft x-ray spectroscopic study of nanostructured 3d metal compounds Fe 2 O 3 and ZnO

Band Structure Analysis of La0.7Sr0.3MnO3 Perovskite Manganite Using a Synchrotron

Directory of Open Access Journals (Sweden)

Hong-Sub Lee

2015-01-01

Full Text Available Oxide semiconductors and their application in next-generation devices have received a great deal of attention due to their various optical, electric, and magnetic properties. For various applications, an understanding of these properties and their mechanisms is also very important. Various characteristics of these oxides originate from the band structure. In this study, we introduce a band structure analysis technique using a soft X-ray energy source to study a La0.7Sr0.3MnO3 (LSMO oxide semiconductor. The band structure is formed by a valence band, conduction band, band gap, work function, and electron affinity. These can be determined from secondary electron cut-off, valence band spectrum, O 1s core electron, and O K-edge measurements using synchrotron radiation. A detailed analysis of the band structure of the LSMO perovskite manganite oxide semiconductor thin film was established using these techniques.

Electronic structure and optical properties of CdS{sub x}Se{sub 1−x} solid solution nanostructures from X-ray absorption near edge structure, X-ray excited optical luminescence, and density functional theory investigations

Energy Technology Data Exchange (ETDEWEB)

Murphy, M. W. [DESY (Deutsches Elektronen-Synchrotron), FS-PEX, Notkestrasse 85, 22607 Hamburg (Germany); Yiu, Y. M., E-mail: yyiu@uwo.ca; Sham, T. K. [Department of Chemistry, University of Western Ontario, London, ON N6A5B7 (Canada); Ward, M. J. [Cornell High Energy Synchrotron Source (CHESS), Cornell University, Ithaca, NY 14853 (United States); Liu, L. [Institute of Functional Nano and Soft Materials (FUNSOM) and Soochow University-Western University Center for Synchrotron Radiation Research, Soochow University, Suzhou, Jiangsu, 215123 (China); Hu, Y. [Canadian Light Source, University of Saskatchewan, Saskatoon, SK S7N2V3 (Canada); Zapien, J. A. [Center Of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR (China); Liu, Yingkai [Institute of Physics and Electronic Information, Yunnan Normal University, Kunming, Yunnan, 650500 (China)

2014-11-21

The electronic structure and optical properties of a series of iso-electronic and iso-structural CdS{sub x}Se{sub 1−x} solid solution nanostructures have been investigated using X-ray absorption near edge structure, extended X-ray absorption fine structure, and X-ray excited optical luminescence at various absorption edges of Cd, S, and Se. It is found that the system exhibits compositions, with variable local structure in-between that of CdS and CdSe accompanied by tunable optical band gap between that of CdS and CdSe. Theoretical calculation using density functional theory has been carried out to elucidate the observations. It is also found that luminescence induced by X-ray excitation shows new optical channels not observed previously with laser excitation. The implications of these observations are discussed.

Band structure and unconventional electronic topology of CoSi

Science.gov (United States)

Pshenay-Severin, D. A.; Ivanov, Y. V.; Burkov, A. A.; Burkov, A. T.

2018-04-01

Semimetals with certain crystal symmetries may possess unusual electronic structure topology, distinct from that of the conventional Weyl and Dirac semimetals. Characteristic property of these materials is the existence of band-touching points with multiple (higher than two-fold) degeneracy and nonzero Chern number. CoSi is a representative of this group of materials exhibiting the so-called ‘new fermions’. We report on an ab initio calculation of the electronic structure of CoSi using density functional methods, taking into account the spin-orbit interactions. The linearized \

Tunable electronic properties of partially edge-hydrogenated armchair boron-nitrogen-carbon nanoribbons.

Science.gov (United States)

Alaal, Naresh; Medhekar, Nikhil; Shukla, Alok

2018-04-18

We employ a first-principles calculations based density-functional-theory (DFT) approach to study the electronic properties of partially and fully edge-hydrogenated armchair boron-nitrogen-carbon (BNC) nanoribbons (ABNCNRs), with widths between 0.85 nm to 2.3 nm. Due to the partial passivation of edges, the electrons, which do not participate in the bonding, form new energy states located near the Fermi-level. Because of these additional bands, some ABNCNRs exhibit metallic behavior, which is quite uncommon in armchair nanoribbons. Our calculations reveal that metallic behavior is observed for the following passivation patterns: (i) when the B atom from one edge and the N atom from another edge are unpassivated. (ii) when the N atoms from both the edges are unpassivated. (iii) when the C atom from one edge and the N atom from another edge are unpassivated. Furthermore, spin-polarization is also observed for certain passivation schemes, which is also quite uncommon for armchair nanoribbons. Thus, our results suggest that the ABNCNRs exhibit a wide range of electronic and magnetic properties in that the fully edge-hydrogenated ABNCNRs are direct band gap semiconductors, while the partially edge-hydrogenated ones are either semiconducting, or metallic, while simultaneously exhibiting spin polarization, based on the nature of passivation. We also find that the ribbons with larger widths are more stable as compared to the narrower ones.

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

Science.gov (United States)

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

2014-03-01

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

Wild Band Edges: The Role of Bandgap Grading and Band-Edge Fluctuations in High-Efficiency Chalcogenide Devices: Preprint

Energy Technology Data Exchange (ETDEWEB)

Repins, Ingrid; Mansfield, Lorelle; Kanevce, Ana; Jensen, Soren A.; Kuciauskas, Darius; Glynn, Stephen; Barnes, Teresa; Metzger, Wyatt; Burst, James; Jiang, Chun-Sheng; Dippo, Patricia; Harvey, Steve; Teeter, Glenn; Perkins, Craig; Egaas, Brian; Zakutayev, Andriy; Alsmeier, J.-H.; Lussky, T.; Korte, L.; Wilks, R. G.; Bar, M.; Yan, Y.; Lany, Stephan; Zawadzki, Pawel; Park, Ji-Sang; Wei, Suhuai

2016-06-16

Band-edge effects -- including grading, electrostatic fluctuations, bandgap fluctuations, and band tails -- affect chalcogenide device efficiency. These effects now require more careful consideration as efficiencies increase beyond 20%. Several aspects of the relationships between band-edge phenomena and device performance for NREL absorbers are examined. For Cu(In,Ga)Se2 devices, recent increases in diffusion length imply changes to optimum bandgap profile. The origin, impact, and modification of electrostatic and bandgap fluctuations are also discussed. The application of the same principles to devices based on CdTe, kesterites, and emerging absorbers (Cu2SnS3, CuSbS2), considering differences in materials properties and defect formation energies, is examined.

High-energy band structure of gold

DEFF Research Database (Denmark)

Christensen, N. Egede

1976-01-01

The band structure of gold for energies far above the Fermi level has been calculated using the relativistic augmented-plane-wave method. The calculated f-band edge (Γ6-) lies 15.6 eV above the Fermi level is agreement with recent photoemission work. The band model is applied to interpret...

Effect of the van der Waals interaction on the electron energy-loss near edge structure theoretical calculation

Energy Technology Data Exchange (ETDEWEB)

Katsukura, Hirotaka; Miyata, Tomohiro; Tomita, Kota; Mizoguchi, Teruyasu, E-mail: teru@iis.u-tokyo.ac.jp

2017-07-15

The effect of the van der Waals (vdW) interaction on the simulation of the electron energy-loss near edge structure (ELNES) by a first-principles band-structure calculation is reported. The effect of the vdW interaction is considered by the Tkatchenko-Scheffler scheme, and the change of the spectrum profile and the energy shift are discussed. We perform calculations on systems in the solid, liquid and gaseous states. The transition energy shifts to lower energy by approximately 0.1 eV in the condensed (solid and liquid) systems by introducing the vdW effect into the calculation, whereas the energy shift in the gaseous models is negligible owing to the long intermolecular distance. We reveal that the vdW interaction exhibits a larger effect on the excited state than the ground state owing to the presence of an excited electron in the unoccupied band. Moreover, the vdW effect is found to depend on the local electron density and the molecular coordination. In addition, this study suggests that the detection of the vdW interactions exhibited within materials is possible by a very stable and high resolution observation. - Highlights: • Effect of van der Waals (vdW) interaction in ELNES calculation is investigated. • The vdW interaction influences more to the excited state owing to the presence of excited electron. • The vdW interaction makes spectral shift to lower energy side by 0.1–0.01 eV. • The vdW interaction is negligible in gaseous materials due to long intermolecular distance.

Electronic structure of lanthanum calcium oxoborate LaCa4O(BO3)3

International Nuclear Information System (INIS)

Nelson, A.J.; Buuren, T. van; Willey, Trevor M.; Bostedt, C.; Adams, J.J.; Schaffers, K.I.; Terminello, Lou; Callcott, T.A.

2004-01-01

Lanthanum calcium oxoborate (LaCOB) is a nonlinear optical (NLO) material that belongs to the calcium-rare-earth (R) oxoborate family, with general composition Ca 4 RO(BO 3 ) 3 (R 3+ =La, Sm, Gd, Lu, Y). X-ray photoemission, photoabsorption, and resonant fluorescence were applied to study the electronic structure of this material. High resolution photoemission measurements on the valence band (VB) electronic structure and La 3d and 4d, Ca 2p, B 1s, and O 1s core lines were used to evaluate the surface and near surface chemistry. Element specific density of unoccupied electronic states in LaCOB were probed by X-ray absorption spectroscopy (XAS) at the La 3d (M 4,5 -edge), B 1s, and O 1s (K-edges) absorption edges. Soft X-ray fluorescence was used to further examine valence band states associated with spectral differences noted in the absorption measurements. These results provide the first measurements of the electronic structure and surface chemistry of this rare-earth oxoborate

Band structure of semiconductors

CERN Document Server

Tsidilkovski, I M

2013-01-01

Band Structure of Semiconductors provides a review of the theoretical and experimental methods of investigating band structure and an analysis of the results of the developments in this field. The book presents the problems, methods, and applications in the study of band structure. Topics on the computational methods of band structure; band structures of important semiconducting materials; behavior of an electron in a perturbed periodic field; effective masses and g-factors for the most commonly encountered band structures; and the treatment of cyclotron resonance, Shubnikov-de Haas oscillatio

Non-Dirac Chern insulators with large band gaps and spin-polarized edge states.

Science.gov (United States)

Xue, Y; Zhang, J Y; Zhao, B; Wei, X Y; Yang, Z Q

2018-05-10

Based on first-principles calculations and k·p models, we demonstrate that PbC/MnSe heterostructures are a non-Dirac type of Chern insulator with very large band gaps (244 meV) and exotically half-metallic edge states, providing the possibilities of realizing very robust, completely spin polarized, and dissipationless spintronic devices from the heterostructures. The achieved extraordinarily large nontrivial band gap can be ascribed to the contribution of the non-Dirac type electrons (composed of px and py) and the very strong atomic spin-orbit coupling (SOC) interaction of the heavy Pb element in the system. Surprisingly, the band structures are found to be sensitive to the different exchange and correlation functionals adopted in the first-principles calculations. Chern insulators with various mechanisms are acquired from them. These discoveries show that the predicted nontrivial topology in PbC/MnSe heterostructures is robust and can be observed in experiments at high temperatures. The system has great potential to have attractive applications in future spintronics.

Strain-Dependent Edge Structures in MoS2 Layers.

Science.gov (United States)

Tinoco, Miguel; Maduro, Luigi; Masaki, Mukai; Okunishi, Eiji; Conesa-Boj, Sonia

2017-11-08

Edge structures are low-dimensional defects unavoidable in layered materials of the transition metal dichalcogenides (TMD) family. Among the various types of such structures, the armchair (AC) and zigzag (ZZ) edge types are the most common. It has been predicted that the presence of intrinsic strain localized along these edges structures can have direct implications for the customization of their electronic properties. However, pinning down the relation between local structure and electronic properties at these edges is challenging. Here, we quantify the local strain field that arises at the edges of MoS 2 flakes by combining aberration-corrected transmission electron microscopy (TEM) with the geometrical-phase analysis (GPA) method. We also provide further insight on the possible effects of such edge strain on the resulting electronic behavior by means of electron energy loss spectroscopy (EELS) measurements. Our results reveal that the two-dominant edge structures, ZZ and AC, induce the formation of different amounts of localized strain fields. We also show that by varying the free edge curvature from concave to convex, compressive strain turns into tensile strain. These results pave the way toward the customization of edge structures in MoS 2 , which can be used to engineer the properties of layered materials and thus contribute to the optimization of the next generation of atomic-scale electronic devices built upon them.

Reconstruction of Band Structure Induced by Electronic Nematicity in an FeSe Superconductor

Science.gov (United States)

Nakayama, K.; Miyata, Y.; Phan, G. N.; Sato, T.; Tanabe, Y.; Urata, T.; Tanigaki, K.; Takahashi, T.

2014-12-01

We have performed high-resolution angle-resolved photoemission spectroscopy on an FeSe superconductor (Tc˜8 K ), which exhibits a tetragonal-to-orthorhombic structural transition at Ts˜90 K . At low temperature, we found splitting of the energy bands as large as 50 meV at the M point in the Brillouin zone, likely caused by the formation of electronically driven nematic states. This band splitting persists up to T ˜110 K , slightly above Ts, suggesting that the structural transition is triggered by the electronic nematicity. We have also revealed that at low temperature the band splitting gives rise to a van Hove singularity within 5 meV of the Fermi energy. The present result strongly suggests that this unusual electronic state is responsible for the unconventional superconductivity in FeSe.

Ab initio calculation of the electronic structure and spectroscopic properties of spinel γ-Sn3N4

International Nuclear Information System (INIS)

Ching, W. Y.; Rulis, Paul

2006-01-01

The electronic structure and physical properties of γ-Sn 3 N 4 in the spinel structure are investigated by first-principles calculations. The calculated band structure, electronic bonding, and optical properties are compared with two well-studied spinel nitrides γ-Si 3 N 4 and γ-Ge 3 N 4 . γ-Sn 3 N 4 is a semiconductor with a direct band gap of 1.40 eV and an attractive small electron effective mass of 0.17. Its optical properties are different from that of γ-Si 3 N 4 and γ-Ge 3 N 4 because of the difference in the conduction band minimum. The Sn K, Sn L 3 , Sn M 5 , and N K edges of the x-ray-absorption near-edge structure spectra in γ-Sn 3 N 4 are calculated using a supercell approach and are found to be rich in structures. These spectra are discussed in the context of the electronic structure of the unoccupied conduction band in the presence of the electron core-hole interaction. These calculated spectra can be used for the characterization of this novel compound

Edge-Induced Shear Banding in Entangled Polymeric Fluids.

Science.gov (United States)

Hemingway, Ewan J; Fielding, Suzanne M

2018-03-30

Despite decades of research, the question of whether solutions and melts of highly entangled polymers exhibit shear banding as their steady state response to a steadily imposed shear flow remains controversial. From a theoretical viewpoint, an important unanswered question is whether the underlying constitutive curve of shear stress σ as a function of shear rate γ[over ˙] (for states of homogeneous shear) is monotonic, or has a region of negative slope, dσ/dγ[over ˙]<0, which would trigger banding. Attempts to settle the question experimentally via velocimetry of the flow field inside the fluid are often confounded by an instability of the free surface where the sample meets the outside air, known as "edge fracture." Here we show by numerical simulation that in fact even only very modest edge disturbances-which are the precursor of full edge fracture but might well, in themselves, go unnoticed experimentally-can cause strong secondary flows in the form of shear bands that invade deep into the fluid bulk. Crucially, this is true even when the underlying constitutive curve is monotonically increasing, precluding true bulk shear banding in the absence of edge effects.

Electronic band structure of TiFese2 in ferromagnetic phase

International Nuclear Information System (INIS)

Jahangirli, Z.A.; Mimura, K.; Shim, Y.; Mamedov, N.T.; Wakita, K.; Orudzhev, G.S.; Jahangirli, Z.A.

2011-01-01

Electronic band structure of crystalline TiFeSe 2 has been calculated using full-potential method of Linear Augmented Plane Wave (LAPW) in density-functional approach with exchange-correlation potential taken in Generalized Gradient Approximation (GGA). The chemical bond in TiFeSe 2 is shown to be metallic because energies of 3d-electrons localized at iron atoms are close to Fermi energy level

Electronic Structure and I- V Characteristics of InSe Nanoribbons

Science.gov (United States)

Yao, A.-Long; Wang, Xue-Feng; Liu, Yu-Shen; Sun, Ya-Na

2018-04-01

We have studied the electronic structure and the current-voltage ( I-V) characteristics of one-dimensional InSe nanoribbons using the density functional theory combined with the nonequilibrium Green's function method. Nanoribbons having bare or H-passivated edges of types zigzag (Z), Klein (K), and armchair (A) are taken into account. Edge states are found to play an important role in determining their electronic properties. Edges Z and K are usually metallic in wide nanoribbons as well as their hydrogenated counterparts. Transition from semiconductor to metal is observed in hydrogenated nanoribbons HZZH as their width increases, due to the strong width dependence of energy difference between left and right edge states. Nevertheless, electronic structures of other nanoribbons vary with the width in a very limited scale. The I-V characteristics of bare nanoribbons ZZ and KK show strong negative differential resistance, due to spatial mismatch of wave functions in energy bands around the Fermi energy. Spin polarization in these nanoribbons is also predicted. In contrast, bare nanoribbons AA and their hydrogenated counterparts HAAH are semiconductors. The band gaps of nanoribbons AA (HAAH) are narrower (wider) than that of two-dimensional InSe monolayer and increase (decrease) with the nanoribbon width.

Effects of the edge shape and the width on the structural and electronic properties of silicene nanoribbons

International Nuclear Information System (INIS)

Song Yuling; Zhang Yan; Zhang Jianmin; Lu Daobang

2010-01-01

Under the generalized gradient approximation (GGA), the structural and electronic properties are studied for H-terminated silicene nanoribbons (SiNRs) with either zigzag edge (ZSiNRs) or armchair edge (ASiNRs) by using the first-principles projector-augmented wave potential within the density function theory (DFT) framework. The results show that the length of the Si-H bond is always 1.50 A, but the edge Si-Si bonds are shorter than the inner ones with identical orientation, implying a contraction relaxation of edge Si atoms. An edge state appears at the Fermi level E F in broader ZSiNRs, but does not appear in all ASiNRs due to their dimer Si-Si bond at edge. With increasing width of ASiNRs, the direct band gaps exhibit not only an oscillation behavior, but also a periodic feature of Δ 3n > Δ 3n+1 > Δ 3n+2 for a certain integer n. The charge density contours analysis shows that the Si-H bond is an ionic bond due to a relative larger electronegativity of H atom. However, all kinds of the Si-Si bonds display a typical covalent bonding feature, although their strength depends on not only the bond orientation but also the bond position. That is, the larger deviation of the Si-Si bond orientation from the nanoribbon axis as well as the closer of the Si-Si bond to the nanoribbon edge, the stronger strength of the Si-Si bond. Besides the contraction of the nanoribbon is mainly in its width direction especially near edge, the addition contribution from the terminated H atoms may be the other reason.

Influence of defects on the absorption edge of InN thin films: The band gap value

Science.gov (United States)

Thakur, J. S.; Danylyuk, Y. V.; Haddad, D.; Naik, V. M.; Naik, R.; Auner, G. W.

2007-07-01

We investigate the optical-absorption spectra of InN thin films whose electron density varies from ˜1017tõ1021cm-3 . The low-density films are grown by molecular-beam-epitaxy deposition while highly degenerate films are grown by plasma-source molecular-beam epitaxy. The optical-absorption edge is found to increase from 0.61to1.90eV as the carrier density of the films is increased from low to high density. Since films are polycrystalline and contain various types of defects, we discuss the band gap values by studying the influence of electron degeneracy, electron-electron, electron-ionized impurities, and electron-LO-phonon interaction self-energies on the spectral absorption coefficients of these films. The quasiparticle self-energies of the valence and conduction bands are calculated using dielectric screening within the random-phase approximation. Using one-particle Green’s function analysis, we self-consistently determine the chemical potential for films by coupling equations for the chemical potential and the single-particle scattering rate calculated within the effective-mass approximation for the electron scatterings from ionized impurities and LO phonons. By subtracting the influence of self-energies and chemical potential from the optical-absorption edge energy, we estimate the intrinsic band gap values for the films. We also determine the variations in the calculated band gap values due to the variations in the electron effective mass and static dielectric constant. For the lowest-density film, the estimated band gap energy is ˜0.59eV , while for the highest-density film, it varies from ˜0.60tõ0.68eV depending on the values of electron effective mass and dielectric constant.

Complex band structure and electronic transmission eigenchannels

DEFF Research Database (Denmark)

Jensen, Anders; Strange, Mikkel; Smidstrup, Soren

2017-01-01

and complex band structure, in this case individual eigenchannel transmissions and different complex bands. We present calculations of decay constants for the two most conductive states as determined by complex band structure and standard DFT Landauer transport calculations for one semi-conductor and two...

Electronic structure of metal clusters

International Nuclear Information System (INIS)

Wertheim, G.K.

1989-01-01

Photoemission spectra of valence electrons in metal clusters, together with threshold ionization potential measurements, provide a coherent picture of the development of the electronic structure from the isolated atom to the large metallic cluster. An insulator-metal transition occurs at an intermediate cluster size, which serves to define the boundary between small and large clusters. Although the outer electrons may be delocalized over the entire cluster, a small cluster remains insulating until the density of states near the Fermi level exceeds 1/kT. In large clusters, with increasing cluster size, the band structure approaches that of the bulk metal. However, the bands remain significantly narrowed even in a 1000-atom cluster, giving an indication of the importance of long-range order. The core-electron binding-energy shifts of supported metal clusters depend on changes in the band structure in the initial state, as well as on various final-state effects, including changes in core hole screening and the coulomb energy of the final-state charge. For cluster supported on amorphous carbon, this macroscopic coulomb shift is often dominant, as evidenced by the parallel shifts of the core-electron binding energy and the Fermi edge. Auger data confirm that final-state effects dominate in cluster of Sn and some other metals. Surface atom core-level shifts provide a valuable guide to the contributions of initial-state changes in band structure to cluster core-electron binding energy shifts, especially for Au and Pt. The available data indicate that the shift observed in supported, metallic clusters arise largely from the charge left on the cluster by photoemission. As the metal-insulator transition is approached from above, metallic screening is suppressed and the shift is determined by the local environment. (orig.)

Electronic band structure study of colossal magnetoresistance in Tl 2Mn 2O 7

Science.gov (United States)

Seo, D.-K.; Whangbo, M.-H.; Subramanian, M. A.

1997-02-01

The electronic structure of Tl 2Mn 2O 7 was examined by performing tight binding band calculations. The overlap between the Mn t 2g- and Tl 6 s-block bands results in a partial filling of the Tl 6 s-block bands. The associated Fermi surface consists of 12 cigar-shape electron pockets with each electron pocket about {1}/{1000} of the first Brillouin zone in size. The Tl 6 s-block bands have orbital contributions from the Mn atoms, and the carrier density is very low. These are important for the occurrence of a colossal magnetoresistance in Tl 2Mn 2O 7.

Enhancement of broadband optical absorption in photovoltaic devices by band-edge effect of photonic crystals.

Science.gov (United States)

Tanaka, Yoshinori; Kawamoto, Yosuke; Fujita, Masayuki; Noda, Susumu

2013-08-26

We numerically investigate broadband optical absorption enhancement in thin, 400-nm thick microcrystalline silicon (µc-Si) photovoltaic devices by photonic crystals (PCs). We realize absorption enhancement by coupling the light from the free space to the large area resonant modes at the photonic band-edge induced by the photonic crystals. We show that multiple photonic band-edge modes can be produced by higher order modes in the vertical direction of the Si photovoltaic layer, which can enhance the absorption on multiple wavelengths. Moreover, we reveal that the photonic superlattice structure can produce more photonic band-edge modes that lead to further optical absorption. The absorption average in wavelengths of 500-1000 nm weighted to the solar spectrum (AM 1.5) increases almost twice: from 33% without photonic crystal to 58% with a 4 × 4 period superlattice photonic crystal; our result outperforms the Lambertian textured structure.

Band-gap and band-edge engineering of multicomponent garnet scintillators from first principles

Czech Academy of Sciences Publication Activity Database

Yadav, S.K.; Uberuaga, B.P.; Nikl, Martin; Jiang, C.; Stanek, C.R.

2015-01-01

Roč. 4, č. 5 (2015), "054012-1"-"054012-9" ISSN 2331-7019 R&D Projects: GA ČR GAP204/12/0805 Institutional support: RVO:68378271 Keywords : scintillator * electronic band gap structure * garnets * band gap engineering Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.061, year: 2015

Atomic and electronic structures of divacancy in graphene nanoribbons

Energy Technology Data Exchange (ETDEWEB)

Zhao Jun [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China); Zeng Hui, E-mail: zenghui@yangtzeu.edu.cn [College of Physical Science and Technology, Yangtze University, Jingzhou, Hubei 434023 (China); Wei Jianwei [School of Mathematics and Physics, Chongqing University of Technology, Chongqing 400054 (China)

2012-01-15

First principles calculations have been performed to investigate the electronic structures and transport properties of defective graphene nanoribbons (GNRs) in the presence of pentagon-octagon-pentagon (5-8-5) defects. Electronic band structure results reveal that 5-8-5 defects in the defective zigzag graphene nanoribbon (ZGNR) is unfavorable for electronic transport. However, such defects in the defective armchair graphene nanoribbon (AGNR) give rise to smaller band gap than that in the pristine AGNR, and eventually results in semiconductor to metal-like transition. The distinct roles of 5-8-5 defects in two kinds of edged-GNR are attributed to the different coupling between {pi}{sup Low-Asterisk} and {pi} subbands influenced by the defects. Our findings indicate the possibility of a new route to improve the electronic transport properties of graphene nanoribbons via tailoring the atomic structures by ion irradiation.

Tight binding electronic band structure calculation of achiral boron nitride single wall nanotubes

International Nuclear Information System (INIS)

Saxena, Prapti; Sanyal, Sankar P

2006-01-01

In this paper we report the Tight-Binding method, for the electronic structure calculations of achiral single wall Boron Nitride nanotubes. We have used the contribution of π electron only to define the electronic band structure for the solid. The Zone-folding method is used for the Brillouin Zone definition. Calculation of tight binding model parameters is done by fitting them to available experimental results of two-dimensional hexagonal monolayers of Boron Nitride. It has been found that all the boron nitride nanotubes (both zigzag and armchair) are constant gap semiconductors with a band gap of 5.27eV. All zigzag BNNTs are found to be direct gap semiconductors while all armchair nanotubes are indirect gap semiconductors. (author)

Microscopic bosonization of band structures: x-ray processes beyond the Fermi edge

Science.gov (United States)

Snyman, Izak; Florens, Serge

2017-11-01

Bosonization provides a powerful analytical framework to deal with one-dimensional strongly interacting fermion systems, which makes it a cornerstone in quantum many-body theory. However, this success comes at the expense of using effective infrared parameters, and restricting the description to low energy states near the Fermi level. We propose a radical extension of the bosonization technique that overcomes both limitations, allowing computations with microscopic lattice Hamiltonians, from the Fermi level down to the bottom of the band. The formalism rests on the simple idea of representating the fermion kinetic term in the energy domain, after which it can be expressed in terms of free bosonic degrees of freedom. As a result, one- and two-body fermionic scattering processes generate anharmonic boson-boson interactions, even in the forward channel. We show that up to moderate interaction strengths, these non-linearities can be treated analytically at all energy scales, using the x-ray emission problem as a showcase. In the strong interaction regime, we employ a systematic variational solution of the bosonic theory, and obtain results that agree quantitatively with an exact diagonalization of the original one-particle fermionic model. This provides a proof of the fully microscopic character of bosonization, on all energy scales, for an arbitrary band structure. Besides recovering the known x-ray edge singularity at the emission threshold, we find strong signatures of correlations even at emission frequencies beyond the band bottom.

Adsorbate-induced modification of electronic band structure of epitaxial Bi(111) films

Energy Technology Data Exchange (ETDEWEB)

Matetskiy, A.V., E-mail: mateckij@iacp.dvo.ru [Institute of Automation and Control Processes FEB RAS, 5 Radio Street, 690041 Vladivostok (Russian Federation); Bondarenko, L.V.; Tupchaya, A.Y.; Gruznev, D.V. [Institute of Automation and Control Processes FEB RAS, 5 Radio Street, 690041 Vladivostok (Russian Federation); Eremeev, S.V. [Institute of Strength Physics and Materials Science, 634021 Tomsk (Russian Federation); Tomsk State University, 634050 Tomsk (Russian Federation); Zotov, A.V. [Institute of Automation and Control Processes FEB RAS, 5 Radio Street, 690041 Vladivostok (Russian Federation); School of Natural Sciences, Far Eastern Federal University, 690950 Vladivostok (Russian Federation); Department of Electronics, Vladivostok State University of Economics and Service, 690600 Vladivostok (Russian Federation); Saranin, A.A. [Institute of Automation and Control Processes FEB RAS, 5 Radio Street, 690041 Vladivostok (Russian Federation); School of Natural Sciences, Far Eastern Federal University, 690950 Vladivostok (Russian Federation)

2017-06-01

Highlights: • Modification of electronic properties of ultrathin Bi films by adsorbates is demonstrated. • Due to electron doping from Cs adatoms, surface-state bands shift to higher binding energies. • As a result, only electron pockets are left in the Fermi map. • Tin acts as an acceptor dopant for Bi, shifting Fermi level upward. • As a result, only hole pockets are left in the Fermi map. - Abstract: Changes of the electronic band structure of Bi(111) films on Si(111) induced by Cs and Sn adsorption have been studied using angle-resolved photoemission spectroscopy and density functional theory calculations. It has been found that small amounts of Cs when it presents at the surface in a form of the adatom gas leads to shifting of the surface and quantum well states to the higher binding energies due to the electron donation from adsorbate to the Bi film. In contrast, adsorbed Sn dissolves into the Bi film bulk upon heating and acts as an acceptor dopant, that results in shifting of the surface and quantum well states upward to the lower binding energies. These results pave the way to manipulate with the Bi thin film electron band structure allowing to achieve a certain type of conductivity (electron or hole) with a single spin channel at the Fermi level making the adsorbate-modified Bi a reliable base for prospective spintronics applications.

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

Science.gov (United States)

Gao, Weiwei; Gao, Xiang; Abtew, Tesfaye A.; Sun, Yi-Yang; Zhang, Shengbai; Zhang, Peihong

2016-02-01

The quasiparticle band gap is one of the most important materials properties for photovoltaic applications. Often the band gap of a photovoltaic material is determined (and can be controlled) by various factors, complicating predictive materials optimization. An in-depth understanding of how these factors affect the size of the gap will provide valuable guidance for new materials discovery. Here we report a comprehensive investigation on the band gap formation mechanism in organic-inorganic hybrid perovskites by decoupling various contributing factors which ultimately determine their electronic structure and quasiparticle band gap. Major factors, namely, quasiparticle self-energy, spin-orbit coupling, and structural distortions due to the presence of organic molecules, and their influences on the quasiparticle band structure of organic-inorganic hybrid perovskites are illustrated. We find that although methylammonium cations do not contribute directly to the electronic states near band edges, they play an important role in defining the band gap by introducing structural distortions and controlling the overall lattice constants. The spin-orbit coupling effects drastically reduce the electron and hole effective masses in these systems, which is beneficial for high carrier mobilities and small exciton binding energies.

Electronic structure of Cr doped Fe3O4 thin films by X-ray absorption near-edge structure spectroscopy

Science.gov (United States)

Chen, Chi-Liang; Dong, Chung-Li; Asokan, Kandasami; Chern, G.; Chang, C. L.

2018-04-01

Present study reports the electronic structures of Cr doped Fe3O4 (Fe3-xCrxO4 (0 ≤ x ≤ 3) grown on MgO (100) substrates in the form of thin films fabricated by a plasma-oxygen assisted Molecular Beam Epitaxy (MBE). X-ray absorption near-edge structure (XANES) spectra at Cr & Fe L-, and O K-edges were used to understand the electronic structure: changes in the bonding nature, valence states, and site occupancies. Cr doping in Fe3O4 results in the change of charge transfer, crystal structure, and selective occupation of ions in octahedral and tetrahedral sites. Such change modifies the electrical and magnetic properties due to the covalency of Cr ions. The physical and chemical properties of ferrites are strongly dependent on the lattice site, ion size of dopant, and magnetic nature present at different structural symmetry of the spinel structure.

Band structure, band offsets, substitutional doping, and Schottky barriers of bulk and monolayer InSe

Science.gov (United States)

Guo, Yuzheng; Robertson, John

2017-09-01

We present a detailed study of the electronic structure of the layered semiconductor InSe. We calculate the band structure of the monolayer and bulk material using density functional theory, hybrid functionals, and G W . The band gap of the monolayer InSe is calculated to be 2.4 eV in screened exchange hybrid functional, close to the experimental photoluminescence gap. The electron affinities and band offsets are calculated for vertical stacked-layer heterostructures, and are found to be suitable for tunnel field effect transistors (TFETs) in combination with WS e2 or similar. The valence-band edge of InSe is calculated to lie 5.2 eV below the vacuum level, similar to that for the closed shell systems HfS e2 or SnS e2 . Hence InSe would be suitable to act as a p -type drain in the TFET. The intrinsic defects are calculated. For Se-rich layers, the Se adatom (interstitial) is found to be the most stable defect, whereas for In-rich layers, the Se vacancy is the most stable for the neutral state. Antisites tend to have energies just above those of vacancies. The Se antisite distorts towards a bond-breaking distortion as in the EL2 center of GaAs. Both substitutional donors and acceptors are calculated to be shallow, and effective dopants. They do not reconstruct to form nondoping configurations as occurs in black phosphorus. Finally, the Schottky barriers of metals on InSe are found to be strongly pinned by metal induced gap states (MIGS) at ˜0.5 eV above the valence-band edge. Any interfacial defects would lead to a stronger pinning at a similar energy. Overall, InSe is an effective semiconductor combining the good features of 2D (lack of dangling bonds, etc.) with the good features of 3D (effective doping), which few others achieve.

Relativistic band-structure calculations for electronic properties of actinide dioxides

International Nuclear Information System (INIS)

Maehira, Takahiro; Hotta, Takashi

2007-01-01

Energy band structures of actinide dioxides AnO 2 (An=Th, U, Np, and Pu) are investigated by a relativistic linear augmented-plane-wave method with the exchange-correlation potential in a local density approximation (LDA). It is found in common that the energy bands in the vicinity of the Fermi level are mainly due to the hybridization between actinide 5f and oxygen 2p electrons. By focusing on the crystalline electric field states, we point out the problem in the application of the LDA to AnO 2

Crystal structure, electrical properties and electronic band structure of tantalum ditelluride

CERN Document Server

Vernes, A; Bensch, W; Heid, W; Naether, C

1998-01-01

Motivated by the unexpectedly strong influence of the Te atoms on the structural and bonding properties of the transition metal tellurides, we have performed a detailed study of TaTe sub 2. Experimentally, this comprises a crystal structure determination as well as electrical resistivity measurements. The former analysis leads to an accurate update of the structural data reported in the 1960s, while the latter provides evidence for the mainly electronic character of scattering processes leading to the electrical conductivity. In addition, the electronic properties of TaTe sub 2 have been calculated using the TB-LMTO method. The partial density of states reflects the close connection of the Ta zigzag chains and the Te-Te network. This finding explains the charge transfer in the system in a rather simple way. The orthogonal-orbital character of the bands proved the existence of pi-bonds. The Fermi-surface study supports the interpretation of the experimental resistivity measurements. (author)

Electronic structures and band gaps of chains and sheets based on phenylacetylene units

International Nuclear Information System (INIS)

Kondo, Masakazu; Nozaki, Daijiro; Tachibana, Masamitsu; Yumura, Takashi; Yoshizawa, Kazunari

2005-01-01

We investigate the electronic structures of polymers composed of π-conjugated phenylacetylene (PA) units, m-PA-based and p-PA-based wires, at the extended Hueckel level of theory. It is demonstrated that these conjugated systems should have a variety of electric conductance. All of the one-dimensional (1D) chains and the two-dimensional (2D) sheet based on the m-PA unit are insulators with large band gaps of 2.56 eV because there is no effective orbital interaction with neighboring chains. On the other hand, p-PA-based 1D chains have relatively small band gaps that decrease with an increase in chain width (1.17-1.74 eV) and are semiconductive. The p-PA-based sheet called 'graphyne', a 2D-limit of the p-PA-based 1D chains, shows a small band gap of 0.89 eV. The variety of band electronic structures is discussed in terms of frontier crystal orbitals

Valence band electronic structure of Pd based ternary chalcogenide superconductors

Energy Technology Data Exchange (ETDEWEB)

Lohani, H. [Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India); Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400085 (India); Mishra, P. [Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India); Goyal, R.; Awana, V.P.S. [National Physical Laboratory(CSIR), Dr. K. S. Krishnan Road, New Delhi 110012 (India); Sekhar, B.R., E-mail: sekhar@iopb.res.in [Institute of Physics, Sachivalaya Marg, Bhubaneswar 751005 (India); Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400085 (India)

2016-12-15

Highlights: • VB Photoemission study and DFT calculations on Pd based ternary superconductors are presented. • Nb{sub 2}Pd{sub 0.95}S{sub 5} shows a temperature dependent pseudogap. • VB spectral features of ternary superconductors are correlated to their structural geometry. - Abstract: We present a comparative study of the valence band electronic structure of Pd based ternary chalcogenide superconductors Nb{sub 2}Pd{sub 0.95}S{sub 5}, Ta{sub 2}Pd{sub 0.97}S{sub 6} and Ta{sub 2}Pd{sub 0.97}Te{sub 6} using experimental photoemission spectroscopy and density functional based theoretical calculations. We observe a qualitatively similarity between valence band (VB) spectra of Nb{sub 2}Pd{sub 0.95}S{sub 5} and Ta{sub 2}Pd{sub 0.97}S{sub 6}. Further, we find a pseudogap feature in Nb{sub 2}Pd{sub 0.95}S{sub 5} at low temperature, unlike other two compounds. We have correlated the structural geometry with the differences in VB spectra of these compounds. The different atomic packing in these compounds could vary the strength of inter-orbital hybridization among various atoms which leads to difference in their electronic structure as clearly observed in our DOS calculations.

Topographic and spectroscopic characterization of electronic edge states in CVD grown graphene nanoribbons.

Science.gov (United States)

Pan, Minghu; Girão, E Costa; Jia, Xiaoting; Bhaviripudi, Sreekar; Li, Qing; Kong, Jing; Meunier, V; Dresselhaus, Mildred S

2012-04-11

We used scanning tunneling microscopy and spectroscopy (STM/S) techniques to analyze the relationships between the edge shapes and the electronic structures in as-grown chemical vapor deposition (CVD) graphene nanoribbons (GNRs). A rich variety of single-layered graphene nanoribbons exhibiting a width of several to 100 nm and up to 1 μm long were studied. High-resolution STM images highlight highly crystalline nanoribbon structures with well-defined and clean edges. Theoretical calculations indicate clear spin-split edge states induced by electron-electron Coulomb repulsion. The edge defects can significantly modify these edge states, and different edge structures for both sides of a single ribbon produce asymmetric electronic edge states, which reflect the more realistic features of CVD grown GNRs. Three structural models are proposed and analyzed to explain the observations. By comparing the models with an atomic resolution image at the edge, a pristine (2,1) structure was ruled out in favor of a reconstructed edge structure composed of 5-7 member rings, showing a better match with experimental results, and thereby suggesting the possibility of a defective morphology at the edge of CVD grown nanoribbons. © 2012 American Chemical Society

Schottky barrier and band edge engineering via the interfacial structure and strain for the Pt/TiO2 heterostructure.

Science.gov (United States)

Ma, Xiangchao; Wu, Xin; Wang, Yucheng; Dai, Ying

2017-07-19

Charge transfer across the Pt/TiO 2 interface, which is mainly determined by the interface Schottky barrier height (SBH), is an important process in the (photo)catalytic and electronic applications of the Pt/TiO 2 composite. Therefore, systematic investigation of the factors that affect the interface SBH is indispensable for understanding and optimizing its performance. In this work, a systematic study of the effects of the interfacial structure and strain on the SBH of the Pt/TiO 2 (001) interface has been carried out based on the first-principles calculations. The results of interface adhesion energy show that two different interfacial structures for the Pt/TiO 2 (001) heterointerface may exist experimentally, namely, O-Pt bonding and Ti-Pt bonding. Moreover, the interfacial structures result in not only different values for the SBH, but also different dependences of the SBH on strain. Detailed investigations show that these versatile modulations of the SBH with the structure and strain are mainly attributed to the strong dependence of the band edges of TiO 2 and the interfacial potential alignments on the strain and structure, suggesting that these results are general and may be applicable to other metal/TiO 2 heterostructures.

Calculation of band alignments and quantum confinement effects in zero- and one-dimensional pseudomorphic structures

International Nuclear Information System (INIS)

Yang, M.; Sturm, J.C.; Prevost, J.

1997-01-01

The strain field distributions and band lineups of zero-dimensional and one-dimensional strained pseudomorphic semiconductor particles inside a three-dimensional matrix of another semiconductor have been studied. The resulting strain in the particle and the matrix leads to band alignments considerably different from that in the conventional two-dimensional (2D) pseudomorphic growth case. The models are first applied to an ideal spherical and cylindrical Si 1-x Ge x particle in a large Si matrix. In contrast to the 2D case, the band alignments for both structures are predicted to be strongly type II, where the conduction-band edge and the valence-band edge of the Si matrix are both significantly lower than those in the Si 1-x Ge x inclusion, respectively. Band lineups and the lowest electron endash heavy-hole transition energies of a pseudomorphic V-groove Si 1-x Ge x quantum wire inside a large Si matrix have been calculated numerically for different size structures. The photoluminescence energies of a large Si 1-x Ge x V-groove structure on Si will be lower than those of conventional 2D strained Si 1-x Ge x for similar Ge contents. copyright 1997 The American Physical Society

The Electronic Band Structure of Platinum Oxide (PtO) | Omehe ...

African Journals Online (AJOL)

We have performed the electronic band structure of the bulk and monolayer of PtO using the full potential linear muffin-tin orbital and the projector augmented wave method with the density functional theory. We applied the LDA and LDA+U scheme to both methods. It was found out that the LDA calculation of bulk PtO ...

Banded Structures in Electron Pitch Angle Diffusion Coefficients from Resonant Wave Particle Interactions

Science.gov (United States)

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

2016-01-01

Electron pitch angle (D (alpha)) and momentum (D(pp)) diffusion coefficients have been calculated due to resonant interactions with electrostatic electron cyclotron harmonic (ECH) and whistler mode chorus waves. Calculations have been performed at two spatial locations L = 4.6 and 6.8 for electron energies 10 keV. Landau (n = 0) resonance and cyclotron harmonic resonances n = +/-1, +/-2,...+/-5 have been included in the calculations. It is found that diffusion coefficient versus pitch angle (alpha) profiles show large dips and oscillations or banded structures. The structures are more pronounced for ECH and lower band chorus (LBC) and particularly at location 4.6. Calculations of diffusion coefficients have also been performed for individual resonances. It is noticed that the main contribution of ECH waves in pitch angle diffusion coefficient is due to resonances n = +1 and n = +2. A major contribution to momentum diffusion coefficients appears from n = +2. However, the banded structures in D alpha and Dpp coefficients appear only in the profile of diffusion coefficients for n = +2. The contribution of other resonances to diffusion coefficients is found to be, in general, quite small or even negligible. For LBC and upper band chorus waves, the banded structures appear only in Landau resonance. The Dpp diffusion coefficient for ECH waves is one to two orders smaller than D alpha coefficients. For chorus waves, Dpp coefficients are about an order of magnitude smaller than D alpha coefficients for the case n does not = 0. In case of Landau resonance, the values of Dpp coefficient are generally larger than the values of D alpha coefficients particularly at lower energies. As an aid to the interpretation of results, we have also determined the resonant frequencies. For ECH waves, resonant frequencies have been estimated for wave normal angle 89 deg and harmonic resonances n = +1, +2, and +3, whereas for whistler mode waves, the frequencies have been calculated for angle

A class of monolayer metal halogenides MX{sub 2}: Electronic structures and band alignments

Energy Technology Data Exchange (ETDEWEB)

Lu, Feng; Wang, Weichao; Luo, Xiaoguang; Cheng, Yahui; Dong, Hong; Liu, Hui; Wang, Wei-Hua, E-mail: whwangnk@nankai.edu.cn [Department of Electronics and Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Nankai University, Tianjin 300071 (China); Xie, Xinjian [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China)

2016-03-28

With systematic first principles calculations, a class of monolayer metal halogenides MX{sub 2} (M = Mg, Ca, Zn, Cd, Ge, Pb; M = Cl, Br, I) has been proposed. Our study indicates that these monolayer materials are semiconductors with the band gaps ranging from 2.03 eV of ZnI{sub 2} to 6.08 eV of MgCl{sub 2}. Overall, the band gap increases with the increase of the electronegativity of the X atom or the atomic number of the metal M. Meanwhile, the band gaps of monolayer MgX{sub 2} (X = Cl, Br) are direct while those of other monolayers are indirect. Based on the band edge curvatures, the derived electron (m{sub e}) and hole (m{sub h}) effective masses of MX{sub 2} monolayers are close to their corresponding bulk values except that the m{sub e} of CdI{sub 2} is three times larger and the m{sub h} for PbI{sub 2} is twice larger. Finally, the band alignments of all the studied MX{sub 2} monolayers are provided using the vacuum level as energy reference. These theoretical results may not only introduce the monolayer metal halogenides family MX{sub 2} into the emerging two-dimensional materials, but also provide insights into the applications of MX{sub 2} in future electronic, visible and ultraviolet optoelectronic devices.

Mechanical properties and electronic structure of edge-doped graphene nanoribbons with F, O, and Cl atoms.

Science.gov (United States)

Piriz, Sebastián; Fernández-Werner, Luciana; Pardo, Helena; Jasen, Paula; Faccio, Ricardo; Mombrú, Álvaro W

2017-08-16

In this study, we present the structural, electronic, and mechanical properties of edge-doped zigzag graphene nanoribbons (ZGNRs) doped with fluorine, oxygen, and chlorine atoms. To the best of our knowledge, to date, no experimental results concerning the mechanical properties of graphene-derived nanoribbons have been reported in the literature. Simulations indicate that Cl- and F-doped ZGNRs present an equivalent 2-dimensional Young's modulus E 2D , which seems to be higher than those of graphene and H-doped ZGNRs. This is a consequence of the electronic structure of the system, particularly originating from strong interactions between the dopant atoms localized at the edges. The interaction between dopant atoms located at the edges is higher for Cl and lower for F and O atoms. This is the origin of the observed trend, in which E > E > E for all the analyzed ZGNRs.

Diamond surface: atomic and electronic structure

International Nuclear Information System (INIS)

Pate, B.B.

1984-01-01

Experimental studies of the diamond surface (with primary emphasis on the (111) surface) are presented. Aspects of the diamond surface which are addressed include (1) the electronic structure, (2) the atomic structure, and (3) the effect of termination of the lattice by foreign atoms. Limited studies of graphite are discussed for comparison with the diamond results. Experimental results from valence band and core level photoemission spectroscopy (PES), Auger electron spectroscopy (AES), low energy electron diffraction (LEED), and carbon 1s near edge x-ray absorption fine structure (NEXAFS) spectroscopy (both the total electron yield (TEY) and Auger electron yield (AEY) techniques) are used to study and characterize both the clean and hydrogenated surface. In addition, the interaction of hydrogen with the diamond surface is examined using results from vibrational high resolution low energy electron loss spectroscopy (in collaboration with Waclawski, Pierce, Swanson, and Celotta at the National Bureau of Standards) and photon stimulated ion desorption (PSID) yield at photon energies near the carbon k-edge (hv greater than or equal to 280 eV). Both EELS and PSID verify that the mechanically polished 1 x 1 surface is hydrogen terminated and also that the reconstructed surface is hydrogen free. The (111) 2 x 2/2 x 1 reconstructed surface is obtained from the hydrogenated (111) 1 x 1:H surface by annealing to approx. = 1000 0 C. We observe occupied intrinsic surface states and a surface chemical shift (0.95 +- 0.1 eV) to lower binding energy of the carbon 1s level on the hydrogen-free reconstructed surface. Atomic hydrogen is found to be reactive with the reconstructed surface, while molecular hydrogen is relatively inert. Exposure of the reconstructed surface to atomic hydrogen results in chemisorption of hydrogen and removal of the intrinsic surface state emission in and near the band gap region

The effect of spin-orbit coupling in band structure of few-layer graphene

Energy Technology Data Exchange (ETDEWEB)

Sahdan, Muhammad Fauzi, E-mail: sahdan89@yahoo.co.id; Darma, Yudi, E-mail: sahdan89@yahoo.co.id [Department of Physics, Institut Teknologi Bandung, Jalan Ganesa 10, Bandung 40132 (Indonesia)

2014-03-24

Topological insulators are electronic materials that have a bulk band gap like an ordinary insulator but have protected conducting states on their edge or surface. This can be happened due to spin-orbit coupling and time-reversal symmetry. Moreover, the edge current flows through their edge or surface depends on its spin orientation and also it is robust against non-magnetic impurities. Therefore, topological insulators are predicted to be useful ranging from spintronics to quantum computation. Graphene was first predicted to be the precursor of topological insulator by Kane-Mele. They developed a Hamiltonian model to describe the gap opening in graphene. In this work, we investigate the band structure of few-layer graphene by using this model with analytical approach. The results of our calculations show that the gap opening occurs at K and K’ point, not only in single layer, but also in bilayer and trilayer graphene.

Electronic structure of EuN: Growth, spectroscopy, and theory

DEFF Research Database (Denmark)

Richter, J. H.; Ruck, B.J.; Simpson, M.

2011-01-01

and the lowest-lying 8S multiplet. The Hubbard-I model is also in good agreement with purely atomic multiplet calculations for the Eu M-edge XAS. LSDA+U and DMFT calculations find a metallic ground state, while QSGW results predict a direct band gap at X for EuN of about 0.9 eV that matches closely an absorption...... and QSGW models capture the density of conduction band states better than does LSDA+U. Only the Hubbard-I model contains a correct description of the Eu 4f atomic multiplets and locates their energies relative to the band states, and we see some evidence in XAS for hybridization between the conduction band...... edge seen in optical transmittance at 0.9 eV, and a smaller indirect gap. Overall, the combination of theoretical methods and spectroscopies provides insights into the complex nature of the electronic structure of this material. The results imply that EuN is a narrow-band-gap semiconductor that lies...

Electronic band structure, optical, dynamical and thermodynamic properties of cesium chloride (CsCl from first-principles

Directory of Open Access Journals (Sweden)

Bingol Suat

2015-01-01

Full Text Available The geometric structural optimization, electronic band structure, total density of states for valence electrons, density of states for phonons, optical, dynamical, and thermodynamical features of cesium chloride have been investigated by linearized augmented plane wave method using the density functional theory under the generalized gradient approximation. Ground state properties of cesium chloride are studied. The calculated ground state properties are consistent with experimental results. Calculated band structure indicates that the cesium chloride structure has an indirect band gap value of 5.46 eV and is an insulator. From the obtained phonon spectra, the cesium chloride structure is dynamically stable along the various directions in the Brillouin zone. Temperature dependent thermodynamic properties are studied using the harmonic approximation model.

Bi2Se3/CdS/TiO2 hybrid photoelectrode and its band-edge levels

International Nuclear Information System (INIS)

Zhang, Qi; Su, Jun; Zhang, Xianghui; Li, Jian; Zhang, Aiqing; Gao, Yihua

2012-01-01

Highlights: ► CVD synthesis of Bi 2 Se 3 nanoparticles. ► Bi 2 Se 3 and CdS co-sensitized TiO 2 nanorod arrays electrode was assembled by CVD. ► Direct physical contact heterojunctions were formed at the interfaces of electrode. ► Cascade structure of band-edge levels was formed in Bi 2 Se 3 /CdS/TiO 2 electrode. - Abstract: Bismuth selenide (Bi 2 Se 3 ) was chosen as the sensitizer to TiO 2 nanorod (NR) arrays photoelectrode to harvest infrared (IR) light for its narrow band gap. For utilizing more amount of IR solar energy, Bi 2 Se 3 nanoparticles (NPs) were grown up to a relative larger grain size. And, a cadmium sulfide (CdS) NPs intermediate layer was introduced to help, to coordinate, the structure of band-edge levels in Bi 2 Se 3 /CdS/TiO 2 electrode. Here, a chemical vapor deposition (CVD) strategy was introduced to assemble this kind of composite photoelectrode. And a cascade structure of band-edge levels constructed in it when achieving electrostatic equilibrium in Na 2 S/Na 2 SO 3 aqueous solution electrolyte revealed by electrochemical analysis method, which will facilitate the hydrogen generation.

Electron-beam induced amorphization of stishovite: Silicon-coordination change observed using Si K-edge extended electron energy-loss fine structure

Science.gov (United States)

van Aken, P. A.; Sharp, T. G.; Seifert, F.

The analysis of the extended energy-loss fine structure (EXELFS) of the Si K-edge for sixfold-coordinated Si in synthetic stishovite and fourfold-coordinated Si in natural α-quartz is reported by using electron energy-loss spectroscopy (EELS) in combination with transmission electron microscopy (TEM). The stishovite Si K-edge EXELFS spectra were measured as a time-dependent series to document irradiation-induced amorphization. The amorphization was also investigated through the change in Si K- and O K-edge energy-loss near edge structure (ELNES). For α-quartz, in contrast to stishovite, electron irradiation-induced vitrification, verified by selected area electron diffraction (SAED), produced no detectable changes of the EXELFS. The Si K-edge EXELFS were analysed with the classical extended X-ray absorption fine structure (EXAFS) treatment and compared to ab initio curve-waved multiple-scattering (MS) calculations of EXAFS spectra for stishovite and α-quartz. Highly accurate information on the local atomic environment of the silicon atoms during the irradiation-induced amorphization of stishovite is obtained from the EXELFS structure parameters (Si-O bond distances, coordination numbers and Debye-Waller factors). The mean Si-O bond distance R and mean Si coordination number N changes from R=0.1775 nm and N=6 for stishovite through a disordered intermediate state (R 0.172 nm and N 5) to R 0.167 nm and N 4.5 for a nearly amorphous state similar to α-quartz (R=0.1609 nm and N=4). During the amorphization process, the Debye-Waller factor (DWF) passes through a maximum value of as it changes from for sixfold to for fourfold coordination of Si. This increase in Debye-Waller factor indicates an increase in mean-square relative displacement (MSRD) between the central silicon atom and its oxygen neighbours that is consistent with the presence of an intermediate structural state with fivefold coordination of Si. The distribution of coordination states can be estimated by

New Kronig-Penney Equation Emphasizing the Band Edge Conditions

Science.gov (United States)

Szmulowicz, Frank

2008-01-01

The Kronig-Penney problem is a textbook example for discussing band dispersions and band gap formation in periodic layered media. For example, in photonic crystals, the behaviour of bands next to the band edges is important for further discussions of such effects as inhibited light emission, slow light and negative index of refraction. However,…

Band-gap creation by icosahedral symmetry in nearly-free-electron materials

International Nuclear Information System (INIS)

Carlsson, A.E.

1993-01-01

A series of numerical electronic density-of-states calculations is performed for rational approximants to a model one-electron potential based on icosahedrally arranged plane-wave components. It is found that high-order approximants can have band gaps even if the low-order approximants do not; furthermore, the magnitude of the gap increases with the order of the approximant. The results are interpreted via a two- and three-wave analysis of the energy eigenvalues at the pseudo-Jones-zone faces and edges. It is also found that the mechanism of band-gap reduction in the rational approximants is the presence of a small density of gap states. An analytic calculation shows that these gap states result from a splitting of threefold and pseudothreefold states at the valence-band edge when the icosahedral symmetry is broken. The splitting is proportional to the error with which the ratio between the approximant indices approximates τ, the golden mean. Finally, an application to the AlCuLi system is presented

Band structures in fractal grading porous phononic crystals

Science.gov (United States)

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

2018-05-01

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

Electronic band structure of Two-Dimensional WS2/Graphene van der Waals Heterostructures

Science.gov (United States)

Henck, Hugo; Ben Aziza, Zeineb; Pierucci, Debora; Laourine, Feriel; Reale, Francesco; Palczynski, Pawel; Chaste, Julien; Silly, Mathieu G.; Bertran, François; Le Fèvre, Patrick; Lhuillier, Emmanuel; Wakamura, Taro; Mattevi, Cecilia; Rault, Julien E.; Calandra, Matteo; Ouerghi, Abdelkarim

2018-04-01

Combining single-layer two-dimensional semiconducting transition-metal dichalcogenides (TMDs) with a graphene layer in van der Waals heterostructures offers an intriguing means of controlling the electronic properties through these heterostructures. Here, we report the electronic and structural properties of transferred single-layer W S2 on epitaxial graphene using micro-Raman spectroscopy, angle-resolved photoemission spectroscopy measurements, and density functional theory (DFT) calculations. The results show good electronic properties as well as a well-defined band arising from the strong splitting of the single-layer W S2 valence band at the K points, with a maximum splitting of 0.44 eV. By comparing our DFT results with local and hybrid functionals, we find the top valence band of the experimental heterostructure is close to the calculations for suspended single-layer W S2 . Our results provide an important reference for future studies of electronic properties of W S2 and its applications in valleytronic devices.

Electronic structure of the misfit layer compound (SnS)(1.20)TiS2 : Band structure calculations and photoelectron spectra

NARCIS (Netherlands)

Fang, CM; deGroot, RA; Wiegers, GA; Haas, C

1996-01-01

In order to understand the electronic structure of the incommensurate misfit layer compound (SnS)(1.20)TiS2 we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components 1T-TiS2 and hypothetical SnS with a similar

Electronic structure of the misfit layer compound (SnS)1.20TiS2 : band structure calculations and photoelectron spectra

NARCIS (Netherlands)

Fang, C.M.; Groot, R.A. de; Wiegers, G.A.; Haas, C.

1996-01-01

In order to understand the electronic structure of the incommensurate misfit layer compound (SnS)1.20TiS2 we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components 1T-TiS2 and hypothetical SnS with a similar

Enhancement of Faraday rotation at photonic-band-gap edge in garnet-based magnetophotonic crystals

International Nuclear Information System (INIS)

Zhdanov, A.G.; Fedyanin, A.A.; Aktsipetrov, O.A.; Kobayashi, D.; Uchida, H.; Inoue, M.

2006-01-01

Spectral dependences of Faraday rotation angle in one-dimensional garnet-based magnetophotonic crystals are considered. The enhancement of Faraday angle is demonstrated at the photonic band gap (PBG) edge both theoretically and experimentally. It is shown to be associated with the optical field localization in the magnetic layers of the structure. The advantages of magnetophotonic crystals in comparison with traditional magnetic microcavities are discussed. The specially designed microcavity structures optimized for the Faraday effect enhancement at the PBG edge are suggested

Ab initio electronic band structure study of III-VI layered semiconductors

Science.gov (United States)

Olguín, Daniel; Rubio-Ponce, Alberto; Cantarero, Andrés

2013-08-01

We present a total energy study of the electronic properties of the rhombohedral γ-InSe, hexagonal ɛ-GaSe, and monoclinic GaTe layered compounds. The calculations have been done using the full potential linear augmented plane wave method, including spin-orbit interaction. The calculated valence bands of the three compounds compare well with angle resolved photoemission measurements and a discussion of the small discrepancies found has been given. The present calculations are also compared with recent and previous band structure calculations available in the literature for the three compounds. Finally, in order to improve the calculated band gap value we have used the recently proposed modified Becke-Johnson correction for the exchange-correlation potential.

Banded Structures in Electron Pitch Angle Diffusion Coefficients from Resonant Wave-Particle Interactions

Science.gov (United States)

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

2016-01-01

Electron pitch angle (D(sub (alpha alpha))) and momentum (D(sub pp)) diffusion coefficients have been calculated due to resonant interactions with electrostatic electron cyclotron harmonic (ECH) and whistler mode chorus waves. Calculations have been performed at two spatial locations L=4.6 and 6.8 for electron energies less than or equal to 10 keV. Landau (n=0) resonance and cyclotron harmonic resonances n= +/- 1, +/-2, ... +/-5 have been included in the calculations. It is found that diffusion coefficient versus pitch angle (alpha) profiles show large dips and oscillations or banded structures. The structures are more pronounced for ECH and lower band chorus (LBC) and particularly at location 4.6. Calculations of diffusion coefficients have also been performed for individual resonances. It is noticed that the main contribution of ECH waves in pitch angle diffusion coefficient is due to resonances n=+1 and n=+2. A major contribution to momentum diffusion coefficients appears from n=+2. However, the banded structures in D(sub alpha alpha) and D(sub pp) coefficients appear only in the profile of diffusion coefficients for n=+2. The contribution of other resonances to diffusion coefficients is found to be, in general, quite small or even negligible. For LBC and upper band chorus waves, the banded structures appear only in Landau resonance. The D(sub pp) diffusion coefficient for ECH waves is one to two orders smaller than D(sub alpha alpha) coefficients. For chorus waves, D(sub pp) coefficients are about an order of magnitude smaller than D(sub alpha alpha) coefficients for the case n does not equal 0. In case of Landau resonance, the values of D(sub pp) coefficient are generally larger than the values of D(sub alpha alpha) coefficients particularly at lower energies. As an aid to the interpretation of results, we have also determined the resonant frequencies. For ECH waves, resonant frequencies have been estimated for wave normal angle 89 deg and harmonic resonances

ELECTRONIC-STRUCTURE OF THE MISFIT-LAYER COMPOUND (SNS)(1.17)NBS2 DEDUCED FROM BAND-STRUCTURE CALCULATIONS AND PHOTOELECTRON-SPECTRA

NARCIS (Netherlands)

FANG, CM; ETTEMA, ARHF; HAAS, C; WIEGERS, GA; VANLEUKEN, H; DEGROOT, RA

1995-01-01

In order to understand the electronic structure of the misfit-layer compound (SnS)(1.17)NbS2 we carried out an ab initio band-structure calculation of the closely related commensurate compound (SnS)(1.20)NbS2. The band structure is compared with calculations for NbS2 and for hypothetical SnS with

Electrons and photons in periodic structures

DEFF Research Database (Denmark)

Pedersen, Jesper Goor

. In particular, the modulation leads to the emergence of band gaps, which are accompanied by a strongly modified density of states near and within the band gap. The main focus is on two applications of such modified densities of states. Firstly, the intentional introduction of defects in an otherwise perfectly...... periodic modulation of an electron gas leads to the emergence of localized defect states with energies within the band gap, where no propagating modes exist. Secondly, the divergence of the photonic density of states near a photonic band gap leads to strongly modified light-matter interactions, which has...... of the density of states near the band gap edge. Using a perturbative approach, we demonstrate certain limits of the attainable slow down factors due to broadening of electromagnetic modes. We discuss the effect of damping due to a finite conductivity as well as structural disorder, and provide a common...

Electronic Band Structure of BaCo_{2}As_{2}: A Fully Doped Ferropnictide Analog with Reduced Electronic Correlations

Directory of Open Access Journals (Sweden)

N. Xu

2013-01-01

Full Text Available We report an investigation with angle-resolved photoemission spectroscopy of the Fermi surface and electronic band structure of BaCo_{2}As_{2}. Although its quasinesting-free Fermi surface differs drastically from that of its Fe-pnictide cousins, we show that the BaCo_{2}As_{2} system can be used as an approximation to the bare unoccupied band structure of the related BaFe_{2-x}Co_{x}As_{2} and Ba_{1-x}K_{x}Fe_{2}As_{2} compounds. However, our experimental results, in agreement with dynamical-mean-field-theory calculations, indicate that electronic correlations are much less important in BaCo_{2}As_{2} than in the ferropnictides. Our findings suggest that this effect is due to the increased filling of the electronic 3d shell in the presence of significant Hund’s exchange coupling.

Electron-beam induced amorphization of stishovite: Silicon-coordination change observed using Si K-edge extended electron energy-loss fine structure

International Nuclear Information System (INIS)

Aken, P.A. van; Sharp, T.G.; Seifert, F.

1998-01-01

The analysis of the extended energy-loss fine structure (EXELFS) of the Si K-edge for sixfold-coordinated Si in synthetic stishovite and fourfold-coordinated Si in natural α-quartz is reported by using electron energy-loss spectroscopy (EELS) in combination with transmission electron microscopy (TEM). The stishovite Si K-edge EXELFS spectra were measured as a time-dependent series to document irradiation-induced amorphization. The amorphization was also investigated through the change in Si K- and O K-edge energy-loss near edge structure (ELNES). For α-quartz, in contrast to stishovite, electron irradiation-induced vitrification, produced no detectable changes of the EXELFS. The Si K-edge EXELFS were analysed with the classical extended X-ray absorption fine structure (EXAFS) treatment and compared to ab initio curve-waved multiple-scattering (MS) calculations of EXAFS spectra for stishovite and α-quartz. Highly accurate information on the local atomic environment of the silicon atoms during the irradiation-induced amorphization of stishovite is obtained from the EXELFS structure parameters The mean Si-O bond distance R and mean Si coordination number N changes from R=0.1775 nm and N=6 for stishovite through a disordered intermediate state (R∼0.172 nm and N∼5) to R∼0.167 nm and N∼4.5 for a nearly amorphous state similar to α-quartz (R=0.1609 nm and N=4). During the amorphization process, the Debye-Waller factor (DWF) passes through a maximum value of σ N 2 ∼83.8pm 2 as it changes from σ st 2 =51.8pm 2 for sixfold to σ qu 2 =18.4pm 2 for fourfold coordination of Si. This increase in Debye-Waller factor indicates an increase in mean-square relative displacement (MSRD) between the central silicon atom and its oxygen neighbours. Using the EXELFS data for amorphization, a new method is developed to derive the relative amounts of Si coordinations in high-pressure minerals with mixed coordination. For the radiation-induced amorphization process of

Engineering the electronic band structures of novel cubic structured germanium monochalcogenides for thermoelectric applications

Science.gov (United States)

Ul Haq, Bakhtiar; AlFaify, S.; Ahmed, R.; Butt, Faheem K.; Laref, A.; Goumri-Said, Souraya; Tahir, S. A.

2018-05-01

Germanium mono-chalcogenides have received considerable attention for being a promising replacement for the relatively toxic and expensive chalcogenides in renewable and sustainable energy applications. In this paper, we explore the potential of the recently discovered novel cubic structured (π-phase) GeS and GeSe for thermoelectric applications in the framework of density functional theory coupled with Boltzmann transport theory. To examine the modifications in their physical properties, the across composition alloying of π-GeS and π-GeSe (such as π-GeS1-xSex for x =0, 0.25, 0.50, 0.75, and 1) has been performed that has shown important effects on the electronic band structures and effective masses of charge carriers. An increase in Se composition in π-GeS1-xSex has induced a downward shift in their conduction bands, resulting in the narrowing of their energy band gaps. The thermoelectric coefficients of π-GeS1-xSex have been accordingly influenced by the evolution of the electronic band structures and effective masses of charge carriers. π-GeS1-xSex features sufficiently larger values of Seebeck coefficients, power factors and figures of merit (ZTs), which experience further improvement with an increase in temperature, revealing their potential for high-temperature applications. The calculated results show that ZT values equivalent to unity can be achieved for π-GeS1-xSex at appropriate n-type doping levels. Our calculations for the formation enthalpies indicate that a π-GeS1-xSex alloying system is energetically stable and could be synthesized experimentally. These intriguing characteristics make π-GeS1-xSex a promising candidate for futuristic thermoelectric applications in energy harvesting devices.

Determination of band structure parameters and the quasi-particle gap of CdSe quantum dots by cyclic voltammetry.

Science.gov (United States)

Inamdar, Shaukatali N; Ingole, Pravin P; Haram, Santosh K

2008-12-01

Band structure parameters such as the conduction band edge, the valence band edge and the quasi-particle gap of diffusing CdSe quantum dots (Q-dots) of various sizes were determined using cyclic voltammetry. These parameters are strongly dependent on the size of the Q-dots. The results obtained from voltammetric measurements are compared to spectroscopic and theoretical data. The fit obtained to the reported calculations based on the semi-empirical pseudopotential method (SEPM)-especially in the strong size-confinement region, is the best reported so far, according to our knowledge. For the smallest CdSe Q-dots, the difference between the quasi-particle gap and the optical band gap gives the electron-hole Coulombic interaction energy (J(e1,h1)). Interband states seen in the photoluminescence spectra were verified with cyclic voltammetry measurements.

Complex band structures of transition metal dichalcogenide monolayers with spin–orbit coupling effects

International Nuclear Information System (INIS)

Szczęśniak, Dominik; Ennaoui, Ahmed; Ahzi, Saïd

2016-01-01

Recently, the transition metal dichalcogenides have attracted renewed attention due to the potential use of their low-dimensional forms in both nano- and opto-electronics. In such applications, the electronic and transport properties of monolayer transition metal dichalcogenides play a pivotal role. The present paper provides a new insight into these essential properties by studying the complex band structures of popular transition metal dichalcogenide monolayers (MX 2 , where M   =  Mo, W; X   =  S, Se, Te) while including spin–orbit coupling effects. The conducted symmetry-based tight-binding calculations show that the analytical continuation from the real band structures to the complex momentum space leads to nonlinear generalized eigenvalue problems. Herein an efficient method for solving such a class of nonlinear problems is presented and yields a complete set of physically relevant eigenvalues. Solutions obtained by this method are characterized and classified into propagating and evanescent states, where the latter states manifest 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 gap of MX 2 monolayers, where electrons can directly tunnel between the band gap edges. To describe these tunneling currents, decay behavior of electronic states in the forbidden energy region is elucidated and their importance within the ballistic transport regime is briefly discussed. (paper)

Complex band structures of transition metal dichalcogenide monolayers with spin-orbit coupling effects

Science.gov (United States)

Szczęśniak, Dominik; Ennaoui, Ahmed; Ahzi, Saïd

2016-09-01

Recently, the transition metal dichalcogenides have attracted renewed attention due to the potential use of their low-dimensional forms in both nano- and opto-electronics. In such applications, the electronic and transport properties of monolayer transition metal dichalcogenides play a pivotal role. The present paper provides a new insight into these essential properties by studying the complex band structures of popular transition metal dichalcogenide monolayers (MX 2, where M  =  Mo, W; X  =  S, Se, Te) while including spin-orbit coupling effects. The conducted symmetry-based tight-binding calculations show that the analytical continuation from the real band structures to the complex momentum space leads to nonlinear generalized eigenvalue problems. Herein an efficient method for solving such a class of nonlinear problems is presented and yields a complete set of physically relevant eigenvalues. Solutions obtained by this method are characterized and classified into propagating and evanescent states, where the latter states manifest 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 gap of MX 2 monolayers, where electrons can directly tunnel between the band gap edges. To describe these tunneling currents, decay behavior of electronic states in the forbidden energy region is elucidated and their importance within the ballistic transport regime is briefly discussed.

Helical quantum states in HgTe quantum dots with inverted band structures.

Science.gov (United States)

Chang, Kai; Lou, Wen-Kai

2011-05-20

We investigate theoretically the electron states in HgTe quantum dots (QDs) with inverted band structures. In sharp contrast to conventional semiconductor quantum dots, the quantum states in the gap of the HgTe QD are fully spin-polarized and show ringlike density distributions near the boundary of the QD and spin-angular momentum locking. The persistent charge currents and magnetic moments, i.e., the Aharonov-Bohm effect, can be observed in such a QD structure. This feature offers us a practical way to detect these exotic ringlike edge states by using the SQUID technique.

The electronic fine structure of 4-nitrophenyl functionalized single-walled carbon nanotubes

International Nuclear Information System (INIS)

Chakraborty, Amit K; Coleman, Karl S; Dhanak, Vinod R

2009-01-01

Controlling the electronic structure of carbon nanotubes (CNTs) is of great importance to various CNT based applications. Herein the electronic fine structure of single-walled carbon nanotube films modified with 4-nitrophenyl groups, produced following reaction with 4-nitrobenzenediazonium tetrafluoroborate, was investigated for the first time. Various techniques such as x-ray and ultra-violet photoelectron spectroscopy, and near edge x-ray absorption fine structure studies were used to explore the electronic structure, and the results were compared with the measured electrical resistances. A reduction in number of the π electronic states in the valence band consistent with the increased resistance of the functionalized nanotube films was observed.

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

International Nuclear Information System (INIS)

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

2005-01-01

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

Correlation between electronic structure and energy band in Eu-doped CuInTe2 semiconductor compound with chalcopyrite structure

Institute of Scientific and Technical Information of China (English)

Tai Wang; Yong-Quan Guo; Shuai Li

2017-01-01

The Eu-doped Cu(In,Eu)Te2 semiconductors with chalcopyrite structures are promising materials for their applications in the absorption layer for thin-film solar cells due to their wider band-gaps and better optical properties than those of CulnTe2.In this paper,the Eu-doped CulnTe2 (Culn1-xEuxTe2,x =0,0.1,0.2,0.3) are studied systemically based on the empirical electron theory (EET).The studies cover crystal structures,bonding regularities,cohesive energies,energy levels,and valence electron structures.The theoretical values fit the experimental results very well.The physical mechanism of a broadened band-gap induced by Eu doping into CuInTe2 is the transitions between different hybridization energy levels induced by electron hopping between s and d orbitals and the transformations from the lattice electrons to valence electrons for Cu and In ions.The research results reveal that the photovoltaic effect induces the increase of lattice electrons of In and causes the electric resistivity to decrease.The Eu doping into CuInTe2 mainly influences the transition between different hybridization energy levels for Cu atoms,which shows that the 3d electron numbers of Cu atoms change before and after Eu doping.In single phase CuIn1-xEuxTe2,the number of valence electrons changes regularly with increasing Eu content,and the calculated band gap Eg also increases,which implies that the optical properties of Eu-doped CuIn1-xEuxTe2 are improved.

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

Energy Technology Data Exchange (ETDEWEB)

Gladysiewicz, M.; Wartak, M. S. [Faculty of Fundamental Problems of Technology, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370 Wroclaw (Poland); Department of Physics and Computer Science, Wilfrid Laurier University, Waterloo, Ontario N2L 3C5 (Canada); Kudrawiec, R. [Faculty of Fundamental Problems of Technology, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370 Wroclaw (Poland)

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.

Effect of pressure on the structural properties and electronic band structure of GaSe

Energy Technology Data Exchange (ETDEWEB)

Schwarz, U.; Olguin, D.; Syassen, K. [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstrasse 1, 70569 Stuttgart (Germany); Cantarero, A. [Department of Materials Sciences, University of Valencia, 46000 Burjasot (Spain); Hanfland, M. [European Synchrotron Radiation Facility, BP 220, 38043 Grenoble (France)

2007-01-15

The structural properties of GaSe have been investigated up to 38 GPa by monochromatic X-ray diffraction. The onset of the phase transition from the {epsilon}-GaSe to a disordered NaCl-type structural motif is observed near 21 GPa. Using the experimentally determined lattice parameters of the layered {epsilon}-phase as input, constrained ab-initio total energy calculations were performed in order to optimize the internal structural parameters at different pressures. The results obtained for the nearest-neighbor Ga-Se distance agree with those derived from recent EXAFS measurements. In addition, information is obtained on the changes of Ga-Ga and Se-Se bond lengths which were not accessible to a direct experimental determination yet. Based on the optimized structural parameters, we report calculations of band gap changes of {epsilon}-GaSe under pressure. The optical response and electronic band structure of the metallic high-pressure phase of GaSe are discussed briefly. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Electronic structure study of wide band gap magnetic semiconductor (La0.6Pr0.4)0.65Ca0.35MnO3 nanocrystals in paramagnetic and ferromagnetic phases

Science.gov (United States)

Dwivedi, G. D.; Joshi, Amish G.; Kumar, Shiv; Chou, H.; Yang, K. S.; Jhong, D. J.; Chan, W. L.; Ghosh, A. K.; Chatterjee, Sandip

2016-04-01

X-ray circular magnetic dichroism (XMCD), X-ray photoemission spectroscopy (XPS), and ultraviolet photoemission spectroscopy (UPS) techniques were used to study the electronic structure of nanocrystalline (La0.6Pr0.4)0.65Ca0.35MnO3 near Fermi-level. XMCD results indicate that Mn3+ and Mn4+ spins are aligned parallel to each other at 20 K. The low M-H hysteresis curve measured at 5 K confirms ferromagnetic ordering in the (La0.6Pr0.4)0.65Ca0.35MnO3 system. The low temperature valence band XPS indicates that coupling between Mn3d and O2p is enhanced and the electronic states near Fermi-level have been suppressed below TC. The valence band UPS also confirms the suppression of electronic states near Fermi-level below Curie temperature. UPS near Fermi-edge shows that the electronic states are almost absent below 0.5 eV (at 300 K) and 1 eV (at 115 K). This absence clearly demonstrates the existence of a wide band-gap in the system since, for hole-doped semiconductors, the Fermi-level resides just above the valence band maximum.

Adjustment of Sentinel-2 Multi-Spectral Instrument (MSI Red-Edge Band Reflectance to Nadir BRDF Adjusted Reflectance (NBAR and Quantification of Red-Edge Band BRDF Effects

Directory of Open Access Journals (Sweden)

David P. Roy

2017-12-01

Full Text Available Optical wavelength satellite data have directional reflectance effects over non-Lambertian surfaces, described by the bidirectional reflectance distribution function (BRDF. The Sentinel-2 multi-spectral instrument (MSI acquires data over a 20.6° field of view that have been shown to have non-negligible BRDF effects in the visible, near-infrared, and short wave infrared bands. MSI red-edge BRDF effects have not been investigated. In this study, they are quantified by an examination of 6.6 million (January 2016 and 10.7 million (April 2016 pairs of forward and back scatter reflectance observations extracted over approximately 20° × 10° of southern Africa. Non-negligible MSI red-edge BRDF effects up to 0.08 (reflectance units across the 290 km wide MSI swath are documented. A recently published MODIS BRDF parameter c-factor approach to adjust MSI visible, near-infrared, and short wave infrared reflectance to nadir BRDF-adjusted reflectance (NBAR is adapted for application to the MSI red-edge bands. The red-edge band BRDF parameters needed to implement the algorithm are provided. The parameters are derived by a linear wavelength interpolation of fixed global MODIS red and NIR BRDF model parameters. The efficacy of the interpolation is investigated using POLDER red, red-edge, and NIR BRDF model parameters, and is shown to be appropriate for the c-factor NBAR generation approach. After adjustment to NBAR, red-edge MSI BRDF effects were reduced for the January data (acquired close to the solar principal where BRDF effects are maximal and the April data (acquired close to the orthogonal plane for all the MSI red-edge bands.

Influence of point defects on the near edge structure of hexagonal boron nitride

Science.gov (United States)

McDougall, Nicholas L.; Partridge, Jim G.; Nicholls, Rebecca J.; Russo, Salvy P.; McCulloch, Dougal G.

2017-10-01

Hexagonal boron nitride (hBN) is a wide-band-gap semiconductor with applications including gate insulation layers in graphene transistors, far-ultraviolet light emitting devices and as hydrogen storage media. Due to its complex microstructure, defects in hBN are challenging to identify. Here, we combine x-ray absorption near edge structure (XANES) spectroscopy with ab initio theoretical modeling to identify energetically favorable defects. Following annealing of hBN samples in vacuum and oxygen, the B and N K edges exhibited angular-dependent peak modifications consistent with in-plane defects. Theoretical calculations showed that the energetically favorable defects all produce signature features in XANES. Comparing these calculations with experiments, the principle defects were attributed to substitutional oxygen at the nitrogen site, substitutional carbon at the boron site, and hydrogen passivated boron vacancies. Hydrogen passivation of defects was found to significantly affect the formation energies, electronic states, and XANES. In the B K edge, multiple peaks above the major 1 s to π* peak occur as a result of these defects and the hydrogen passivated boron vacancy produces the frequently observed doublet in the 1 s to σ* transition. While the N K edge is less sensitive to defects, features attributable to substitutional C at the B site were observed. This defect was also calculated to have mid-gap states in its band structure that may be responsible for the 4.1-eV ultraviolet emission frequently observed from this material.

Characterization of the Electronic Structure of Silicon Nanoparticles Using X-ray Absorption and Emission

Energy Technology Data Exchange (ETDEWEB)

Vaverka, April Susan Montoya [Univ.of California, Davis, CA (United States)

2008-01-01

Resolving open questions regarding transport in nanostructures can have a huge impact on a broad range of future technologies such as light harvesting for energy. Silicon has potential to be used in many of these applications. Understanding how the band edges of nanostructures move as a function of size, surface termination and assembly is of fundamental importance in understanding the transport properties of these materials. In this thesis work I have investigated the change in the electronic structure of silicon nanoparticle assemblies as the surface termination is changed. Nanoparticles are synthesized using a thermal evaporation technique and sizes are determined using atomic force microscopy (AFM). By passivating the particles with molecules containing alcohol groups we are able to modify the size dependent band edge shifts. Both the valence and conduction bands are measured using synchrotron based x-ray absorption spectroscopy (XAS) and soft x-ray fluorescence (SXF) techniques. Particles synthesized via recrystallization of amorphous silicon/SiO₂ multilayers of thicknesses below 10 nm are also investigated using the synchrotron techniques. These samples also show quantum confinement effects but the electronic structure is different from those synthesized via evaporation methods. The total bandgap is determined for all samples measured. The origins of these differences in the electronic structures are discussed.

Electron band theory 1952-1962

International Nuclear Information System (INIS)

Lomer, W.M.

1980-01-01

Work undertaken by the Theoretical Physics Division between 1952 and 1965 to obtain an understanding of electrons in metals, with uranium and the actinides and the structurally-important transition metals as the main targets is examined. A main result of that period was a conviction that the majority of the physical properties of all metals, except the 4f rare-earth series and the actinides beyond uranium, were dominated by band effects which could be described well enough for most purposes by simple one-electron calculations with simple self-consistent fields. The period from 1960 on showed increasingly clearly the necessity of incorporating relativistic spin-orbit coupling terms in the heavy metals, and some 'local exchange field' correction to the fields close to nuclei. The problems of the non-local interaction of spins - highly important for alloy theory and for antiferromagnetic instability -required the evolution of computers large enough to produce wave-functions at all wave-vectors for all bands so that the susceptibility at arbitrary wave-vector could be computed. This work has not proved to be very illuminating so far, and much interest again focusses today on heuristic arguments that give qualitative descriptions of band structures, such as canonical d-bands to account for crystal structure. (UK)

Determination of shift in energy of band edges and band gap of ZnSe spherical quantum dot

Science.gov (United States)

Siboh, Dutem; Kalita, Pradip Kumar; Sarma, Jayanta Kumar; Nath, Nayan Mani

2018-04-01

We have determined the quantum confinement induced shifts in energy of band edges and band gap with respect to size of ZnSe spherical quantum dot employing an effective confinement potential model developed in our earlier communication "arXiv:1705.10343". We have also performed phenomenological analysis of our theoretical results in comparison with available experimental data and observe a very good agreement in this regard. Phenomenological success achieved in this regard confirms validity of the confining potential model as well as signifies the capability and applicability of the ansatz for the effective confining potential to have reasonable information in the study of real nano-structured spherical systems.

Electronic structures and valence band splittings of transition metals doped GaNs

International Nuclear Information System (INIS)

Lee, Seung-Cheol; Lee, Kwang-Ryeol; Lee, Kyu-Hwan

2007-01-01

For a practical viewpoint, presence of spin splitting of valence band in host semiconductors by the doping of transition metal (TM) ions is an essential property when designing a diluted magnetic semiconductors (DMS) material. The first principle calculations were performed on the electronic and magnetic structure of 3d transition metal doped GaN. V, Cr, and Mn doped GaNs could not be candidates for DMS materials since most of their magnetic moments is concentrated on the TM ions and the splittings of valence band were negligible. In the cases of Fe, Co, Ni, and Cu doped GaNs, on the contrary, long-ranged spin splitting of valence band was found, which could be candidates for DMS materials

Temperature dependent evolution of the local electronic structure of atmospheric plasma treated carbon nanotubes: Near edge x-ray absorption fine structure study

International Nuclear Information System (INIS)

Roy, S. S.; Papakonstantinou, P.; Okpalugo, T. I. T.; Murphy, H.

2006-01-01

Near edge x-ray absorption fine structure (NEXAFS) spectroscopy has been employed to obtain the temperature dependent evolution of the electronic structure of acid treated carbon nanotubes, which were further modified by dielectric barrier discharge plasma processing in an ammonia atmosphere. The NEXAFS studies were performed from room temperature up to 900 deg. C. The presence of oxygen and nitrogen containing functional groups was observed in C K edge, N K edge, and O K edge NEXAFS spectra of the multiwalled carbon nanotubes. The N K edge spectra revealed three types of π* features, the source of which was decisively identified by their temperature dependent evolution. It was established that these features are attributed to pyridinelike, NO, and graphitelike structures, respectively. The O K edge indicated that both carbonyl (C=O), π*(CO), and ether C-O-C, σ*(CO), functionalities were present. Upon heating in a vacuum to 900 deg. C the π*(CO) resonances disappeared while the σ*(CO) resonances were still present confirming their higher thermal stability. Heating did not produce a significant change in the π* feature of the C K edge spectrum indicating that the tabular structure of the nanotubes is essentially preserved following the thermal decomposition of the functional groups on the nanotube surface

Red photoluminescence and band edge shift from ZnO thin films

International Nuclear Information System (INIS)

Marotti, Ricardo E.; Badan, Juan A.; Quagliata, Eduardo; Dalchiele, Enrique A.

2007-01-01

The red photoluminescence (PL) band (peaked between 610 and 640 nm) from electrochemically deposited ZnO thin films is studied. The absorption coefficient is obtained from diffuse reflectance measurements. The absorption band edge depends on deposition conditions. The PL peak follows the shift of the band edge. A similar correlation appears when cooling down to 20 K. This suggests that PL is due to a transition from an intrinsic shallow state to an intrinsic deep state. Comparing against ZnO samples showing green PL, the shallow nature of the state is confirmed

Validity of the concept of band edge in organic semiconductors

Science.gov (United States)

Horowitz, Gilles

2015-09-01

Because most organic semiconductors are disordered, the more appropriate function to describe their density of states (DOS) is the Gaussian distribution. A striking difference between the Gaussian DOS and the parabolic DOS found in conventional inorganic semiconductors is the fact that it does not allow for a simple and straightforward definition of the band edge. The most usual way found in the literature to define the band edge of a Gaussian DOS consists of extrapolating the tangent to the inflection point of the Gaussian curve. The aim of this paper is to discuss the validity of such a way of conduct. An analysis of data found in the literature shows that the width of the Gaussian distribution is significantly larger than what usually retained in transport models. It is also shown that the validity of the usual definition for the band edge is questioned by the fact that the density of charge carriers behave as a degenerate distribution, even at relatively low doping levels.

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

International Nuclear Information System (INIS)

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

2016-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

Saleh, Navid B., E-mail: navid.saleh@utexas.edu [Department of Civil, Architectural, and Environmental Engineering, University of Texas, Austin, TX 78712 (United States); Milliron, Delia J. [McKetta Department of Chemical Engineering, University of Texas, Austin, TX 78712 (United States); Aich, Nirupam [Department of Civil, Structural and Environmental Engineering, University at Buffalo, The State University of New York, Buffalo, NY, 14260 (United States); Katz, Lynn E.; Liljestrand, Howard M.; Kirisits, Mary Jo [Department of Civil, Architectural, and Environmental Engineering, University of Texas, Austin, TX 78712 (United States)

2016-10-15

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

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

International Nuclear Information System (INIS)

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

2016-01-01

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

First principle study of structural, electronic and magnetic properties of zigzag boron nitride nanoribbon: Role of vacancies

Energy Technology Data Exchange (ETDEWEB)

Kumar, Arun [Department of Physics, Govt. College Banjar, Kullu, Himanchal Pradesh, 175123 India (India); Bahadur, Amar, E-mail: abr.phys@gmail.com [Department of Physics, Kamla Nehru Institute of Physical and Social Sciences, Sultanpur, Uttar Pradesh, 228118 India (India); Mishra, Madhukar [Department of Physics, Birla Institute of Technology and Science, Pilani, Rajasthan, 333031 India (India); Vasudeva, Neena [Department of Physics, S. V. G. College, Ghumarwin, Bilaspur, Himanchal Pradesh, 1714021 India (India)

2015-05-15

We study the effect of vacancies on the structural, electronic and magnetic properties of zigzag boron nitride nanoribbon (ZBNNR) by using first principle calculations. We find that the shift of the vacancies with respect to the ribbon edges causes change in the structural geometry, electronic structure and magnetization of ZBNNR. These vacancies also produce band gap modulation and consequently results the magnetization of ZBNNR.

Electronic structure of the misfit-layer compound (SnS)1.17NbS2 deduced from band-structure calculations and photoelectron spectra

NARCIS (Netherlands)

Fang, C.M.; Ettema, A.R.H.F.; Haas, C.; Wiegers, G.A.; Leuken, H. van; Groot, R.A. de

1995-01-01

In order to understand the electronic structure of the misfit-layer compound (SnS)1.17NbS2 we carried out an ab initio band-structure calculation of the closely related commensurate compound (SnS)1.20NbS2. The band structure is compared with calculations for NbS2 and for hypothetical SnS with

Efficient band structure modulations in two-dimensional MnPSe3/CrSiTe3 van der Waals heterostructures

Science.gov (United States)

Pei, Qi; Wang, Xiaocha; Zou, Jijun; Mi, Wenbo

2018-05-01

As a research upsurge, van der Waals (vdW) heterostructures give rise to numerous combined merits and novel applications in nanoelectronics fields. Here, we systematically investigate the electronic structure of MnPSe3/CrSiTe3 vdW heterostructures with various stacking patterns. Then, particular attention of this work is paid on the band structure modulations in MnPSe3/CrSiTe3 vdW heterostructures via biaxial strain or electric field. Under a tensile strain, the relative band edge positions of heterostructures transform from type-I (nested) to type-II (staggered). The relocation of conduction band minimum also brings about a transition from indirect to direct band gap. Under a compressive strain, the electronic properties change from semiconducting to metallic. The physical mechanism of strain-dependent band structure may be ascribed to the shifts of the energy bands impelled by different superposition of atomic orbitals. Meanwhile, our calculations manifest that band gap values of MnPSe3/CrSiTe3 heterostructures are insensitive to the electric field. Even so, by applying a suitable intensity of negative electric field, the band alignment transition from type-I to type-II can also be realized. The efficient band structure modulations via external factors endow MnPSe3/CrSiTe3 heterostructures with great potential in novel applications, such as strain sensors, photocatalysis, spintronic and photoelectronic devices.

Effective Hamiltonian for protected edge states in graphene

International Nuclear Information System (INIS)

Winkler, R.; Deshpande, H.

2017-01-01

Edge states in topological insulators (TIs) disperse symmetrically about one of the time-reversal invariant momenta Λ in the Brillouin zone (BZ) with protected degeneracies at Λ. Commonly TIs are distinguished from trivial insulators by the values of one or multiple topological invariants that require an analysis of the bulk band structure across the BZ. We propose an effective two-band Hamiltonian for the electronic states in graphene based on a Taylor expansion of the tight-binding Hamiltonian about the time-reversal invariant M point at the edge of the BZ. This Hamiltonian provides a faithful description of the protected edge states for both zigzag and armchair ribbons, though the concept of a BZ is not part of such an effective model. In conclusion, we show that the edge states are determined by a band inversion in both reciprocal and real space, which allows one to select Λ for the edge states without affecting the bulk spectrum.

Electronic structure and physical properties of the spinel-type phase of BeP2N4 from all-electron density functional calculations

International Nuclear Information System (INIS)

Ching, W. Y.; Aryal, Sitram; Rulis, Paul; Schnick, Wolfgang

2011-01-01

Using density-functional-theory-based ab initio methods, the electronic structure and physical properties of the newly synthesized nitride BeP 2 N 4 with a phenakite-type structure and the predicted high-pressure spinel phase of BeP 2 N 4 are studied in detail. It is shown that both polymorphs are wide band-gap semiconductors with relatively small electron effective masses at the conduction-band minima. The spinel-type phase is more covalently bonded due to the increased number of P-N bonds for P at the octahedral sites. Calculations of mechanical properties indicate that the spinel-type polymorph is a promising superhard material with notably large bulk, shear, and Young's moduli. Also calculated are the Be K, P K, P L 3 , and N K edges of the electron energy-loss near-edge structure for both phases. They show marked differences because of the different local environments of the atoms in the two crystalline polymorphs. These differences will be very useful for the experimental identification of the products of high-pressure syntheses targeting the predicted spinel-type phase of BeP 2 N 4 .

Electronic band structure and optical properties of antimony selenide under pressure

Energy Technology Data Exchange (ETDEWEB)

Abhijit, B.K.; Jayaraman, Aditya; Molli, Muralikrishna, E-mail: muralikrishnamolli@sssihl.edu.in [Department of Physics, Sri Sathya Sai Institute of Higher Learning, Prasanthinilayam, 515 134 (India)

2016-05-23

In this work we present the optical properties of Antimony Selenide (Sb{sub 2}Se{sub 3}) under ambient conditions and under pressure of 9.2 GPa obtained using first principles calculations. We investigated the electronic band structure using the FP-LAPW method within the sphere of the density functional theory. Optical properties like refractive index, absorption coefficient and optical conductivity are calculated using the WIEN2k code.

Anomalies in the 1D Anderson model: Beyond the band-centre and band-edge cases

Science.gov (United States)

Tessieri, L.; Izrailev, F. M.

2018-03-01

We consider the one-dimensional Anderson model with weak disorder. Using the Hamiltonian map approach, we analyse the validity of the random-phase approximation for resonant values of the energy, E = 2 cos(πr) , with r a rational number. We expand the invariant measure of the phase variable in powers of the disorder strength and we show that, contrary to what happens at the centre and at the edges of the band, for all other resonant energies the leading term of the invariant measure is uniform. When higher-order terms are taken into account, a modulation of the invariant measure appears for all resonant values of the energy. This implies that, when the localisation length is computed within the second-order approximation in the disorder strength, the Thouless formula is valid everywhere except at the band centre and at the band edges.

Electronic band structure of lithium, sodium and potassium fluorides

International Nuclear Information System (INIS)

Jouanin, C.; Albert, J.P.; Gout, C.

1975-01-01

A mixed tight-binding, pseudopotential method is proposed to calculate the energy band structure of large-gap crystals and is tested here on LiF, NaF and KF. Three-centre terms are included in the determination of the valence bands by the tight-binding method and for the conduction bands we use a pseudopotential model proposed by Bassani and Giuliano, modified for the positive ions. By taking into account the polarization corrections, transitions calculated from the energy band structures are compared with experimental data and the agreement is generally good

Origin of long lifetime of band-edge charge carriers in organic-inorganic lead iodide perovskites.

Science.gov (United States)

Chen, Tianran; Chen, Wei-Liang; Foley, Benjamin J; Lee, Jooseop; Ruff, Jacob P C; Ko, J Y Peter; Brown, Craig M; Harriger, Leland W; Zhang, Depei; Park, Changwon; Yoon, Mina; Chang, Yu-Ming; Choi, Joshua J; Lee, Seung-Hun

2017-07-18

Long carrier lifetime is what makes hybrid organic-inorganic perovskites high-performance photovoltaic materials. Several microscopic mechanisms behind the unusually long carrier lifetime have been proposed, such as formation of large polarons, Rashba effect, ferroelectric domains, and photon recycling. Here, we show that the screening of band-edge charge carriers by rotation of organic cation molecules can be a major contribution to the prolonged carrier lifetime. Our results reveal that the band-edge carrier lifetime increases when the system enters from a phase with lower rotational entropy to another phase with higher entropy. These results imply that the recombination of the photoexcited electrons and holes is suppressed by the screening, leading to the formation of polarons and thereby extending the lifetime. Thus, searching for organic-inorganic perovskites with high rotational entropy over a wide range of temperature may be a key to achieve superior solar cell performance.

Diameter-dependence of the electronic structures of the ZnO nanorods

International Nuclear Information System (INIS)

Chiou, J.W.; Kumar, K.P.K.; Jan, J.C.; Tsai, H.M.; Bao, C.W.; Pong, W.F.; Tsai, M.-H.; Hong, I.-H.; Klauser, R.; Lee, J.F.; Wu, J.J.; Liu, S.C.

2004-01-01

Full text: O K-, Zn L3- and K-edges x-ray absorption near-edge structure (XANES) spectra and scanning photoelectron microscopy (SPEM) spectra were measured for the ZnO nanorods with various diameters to study their electronic structures. Analysis of the XANES spectra revealed that charge transfer from the O 2p to Zn 3d states is enhanced with the decrease of the nanorod diameter. The charge transfer due to O 2p-Zn 3d hybridization is found to be compensated by the Zn 4p to O 2p charge transfer due to O 2p-Zn 4p rehybridization in consistence with the Zn 3d SPEM results. The valence-band photoemission spectra show changes in the electronic structures, especially near to the Fermi level, with the decrease of the nanorod diameter due to surface effect and/or local electrostatic polarization

Effect of structural distortion on the electronic band structure of NaOsO3 studied within density functional theory and a three-orbital model

Science.gov (United States)

Mohapatra, Shubhajyoti; Bhandari, Churna; Satpathy, Sashi; Singh, Avinash

2018-04-01

Effects of the structural distortion associated with the OsO6 octahedral rotation and tilting on the electronic band structure and magnetic anisotropy energy for the 5 d3 compound NaOsO3 are investigated using the density functional theory (DFT) and within a three-orbital model. Comparison of the essential features of the DFT band structures with the three-orbital model for both the undistorted and distorted structures provides insight into the orbital and directional asymmetry in the electron hopping terms resulting from the structural distortion. The orbital mixing terms obtained in the transformed hopping Hamiltonian resulting from the octahedral rotations are shown to account for the fine features in the DFT band structure. Staggered magnetization and the magnetic character of states near the Fermi energy indicate weak coupling behavior.

Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type

Energy Technology Data Exchange (ETDEWEB)

Gu, Zhi-Gang [Institut für Funktionelle Grenzflächen (IFG), Karlsruher Institut für Technologie (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, 350002 Fuzhou (China); Heinke, Lars, E-mail: Lars.Heinke@KIT.edu; Wöll, Christof [Institut für Funktionelle Grenzflächen (IFG), Karlsruher Institut für Technologie (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Neumann, Tobias; Wenzel, Wolfgang; Li, Qiang; Fink, Karin [Institute of Nanotechnology (INT), Karlsruher Institut für Technologie (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Gordan, Ovidiu D.; Zahn, Dietrich R. T. [Semiconductor Physics, Technische Universität Chemnitz, 09107 Chemnitz (Germany)

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.

Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type

Science.gov (United States)

Gu, Zhi-Gang; Heinke, Lars; Wöll, Christof; Neumann, Tobias; Wenzel, Wolfgang; Li, Qiang; Fink, Karin; Gordan, Ovidiu D.; Zahn, Dietrich R. T.

2015-11-01

The electronic properties of metal-organic frameworks (MOFs) are increasingly attracting the attention due to potential applications in sensor techniques and (micro-) electronic engineering, for instance, as low-k-dielectric in semiconductor technology. Here, the band gap and the band structure of MOFs of type HKUST-1 are studied in detail by means of spectroscopic ellipsometry applied to thin surface-mounted MOF films and by means of quantum chemical calculations. The analysis of the density of states, the band structure, and the excitation spectrum reveal the importance of the empty Cu-3d orbitals for the electronic properties of HKUST-1. This study shows that, in contrast to common belief, even in the case of this fairly "simple" MOF, the excitation spectra cannot be explained by a superposition of "intra-unit" excitations within the individual building blocks. Instead, "inter-unit" excitations also have to be considered.

Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type

International Nuclear Information System (INIS)

Gu, Zhi-Gang; Heinke, Lars; Wöll, Christof; Neumann, Tobias; Wenzel, Wolfgang; Li, Qiang; Fink, Karin; Gordan, Ovidiu D.; Zahn, Dietrich R. T.

2015-01-01

The electronic properties of metal-organic frameworks (MOFs) are increasingly attracting the attention due to potential applications in sensor techniques and (micro-) electronic engineering, for instance, as low-k-dielectric in semiconductor technology. Here, the band gap and the band structure of MOFs of type HKUST-1 are studied in detail by means of spectroscopic ellipsometry applied to thin surface-mounted MOF films and by means of quantum chemical calculations. The analysis of the density of states, the band structure, and the excitation spectrum reveal the importance of the empty Cu-3d orbitals for the electronic properties of HKUST-1. This study shows that, in contrast to common belief, even in the case of this fairly “simple” MOF, the excitation spectra cannot be explained by a superposition of “intra-unit” excitations within the individual building blocks. Instead, “inter-unit” excitations also have to be considered

Structural and electronic properties of a single C chain doped zigzag BN nanoribbons

International Nuclear Information System (INIS)

Wu, Ping; Wang, Qianwen; Cao, Gengyu; Tang, Fuling; Huang, Min

2014-01-01

The effects of single C-chain on the stability, structural and electronic properties of zigzag BN nanoribbons (ZBNNRs) were investigated by first-principles calculations. C-chain was expected to dope at B-edge for all the ribbon widths N z considered. The band gaps of C-chain doped N z -ZBNNR are narrower than that of perfect ZBNNR due to new localized states induced by C-chain. The band gaps of N z -ZBNNR-C(n) are direct except for the case of C-chain position n=2. Band gaps of BN nanoribbons are tunable by C-chain and its position n, which may endow the potential applications of BNNR in electronics.

Strong coupling between a permalloy ferromagnetic contact and helical edge channel in a narrow HgTe quantum well

Energy Technology Data Exchange (ETDEWEB)

Kononov, A.; Egorov, S. V. [Russian Academy Sciences, Institute of Solid State Physics (Russian Federation); Kvon, Z. D.; Mikhailov, N. N.; Dvoretsky, S. A. [Institute of Semiconductor Physics (Russian Federation); Deviatov, E. V., E-mail: dev@issp.ac.ru [Russian Academy Sciences, Institute of Solid State Physics (Russian Federation)

2016-11-15

We experimentally investigate spin-polarized electron transport between a permalloy ferromagnet and the edge of a two-dimensional electron system with band inversion, realized in a narrow, 8 nm wide, HgTe quantum well. In zero magnetic field, we observe strong asymmetry of the edge potential distribution with respect to the ferromagnetic ground lead. This result indicates that the helical edge channel, specific for the structures with band inversion even at the conductive bulk, is strongly coupled to the ferromagnetic side contact, possibly due to the effects of proximity magnetization. This allows selective and spin-sensitive contacting of helical edge states.

Direct Measurement of the Band Structure of a Buried Two-Dimensional Electron Gas

DEFF Research Database (Denmark)

Miwa, Jill; Hofmann, Philip; Simmons, Michelle Y.

2013-01-01

We directly measure the band structure of a buried two dimensional electron gas (2DEG) using angle resolved photoemission spectroscopy. The buried 2DEG forms 2 nm beneath the surface of p-type silicon, because of a dense delta-type layer of phosphorus n-type dopants which have been placed there...

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

Science.gov (United States)

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

2012-01-30

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

Electron currents associated with an auroral band

International Nuclear Information System (INIS)

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

Electron currents associated with an auroral band

Science.gov (United States)

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.

Band structure and optical properties of diglycine nitrate crystal

International Nuclear Information System (INIS)

Andriyevsky, Bohdan; Ciepluch-Trojanek, Wioleta; Romanyuk, Mykola; Patryn, Aleksy; Jaskolski, Marcin

2005-01-01

Experimental and theoretical investigations of the electron energy characteristics and optical spectra for diglycine nitrate crystal (DGN) (NH 2 CH 2 COOH) 2 .HNO 3 , in the paraelectric phase (T=295K) are presented. Spectral dispersion of light reflection R(E) have been measured in the range of 3-22eV and the optical functions n(E) and k(E) have been calculated using Kramers-Kronig relations. First principal calculations of the electron energy characteristic and optical spectra of DGN crystal have been performed in the frame of density functional theory using CASTEP code (CAmbridge Serial Total Energy Package). Optical transitions forming the low-energy edge of fundamental absorption are associated with the nitrate groups NO 3 . Peculiarities of the band structure and DOS projected onto glycine and NO 3 groups confirm the molecular character of DGN crystal

X-ray absorption near-edge structure of GaN with high Mn concentration grown on SiC

International Nuclear Information System (INIS)

Sancho-Juan, O; Cantarero, A; Garro, N; Cros, A; Martinez-Criado, G; Salome, M; Susini, J; Olguin, D; Dhar, S

2009-01-01

By means of x-ray absorption near-edge structure (XANES) several Ga 1-x Mn x N (0.03 2 ↑ band localized in the gap region, and the corresponding anti-bonding state t 2 ↓, which seem to be responsible for the double structure which appears at the pre-edge absorption region. The shoulders and main absorption peak of the XANES spectra are attributed to transitions from the Mn(1s) band to the conduction bands, which are partially dipole allowed because of the Mn(4p) contribution to these bands.

Effects of edge reconstruction on the common groups terminated zigzag phosphorene nanoribbon

International Nuclear Information System (INIS)

Xiao, Huaping; Guo, Sumei; Zhang, Chunxiao; He, Chaoyu; Zhong, Jianxin

2017-01-01

Edge configuration plays an important role in the electronic properties of nano-structures. In this work, we perform first-principles calculations to study the effects of the cooperation between neighbor groups on the edge configuration and the electronic properties of zigzag-PNRs (ZPNRs) terminated by common groups H, F, O, S and OH. We find that the cooperation has little effect on the H(F)-terminated ZPNRs, but gives rise to an edge reconstruction for the O(S)-terminated ZPNRs. The edge reconstruction derives from the repulsion between neighbor O atoms and the distortion of the P skeleton induced by the p state coupling among the edge, second edge and third edge P atoms. In comparison to the H-terminated ZPNRs, O-terminated ZPNRs are also a semiconductor and enlarge the band gap, but bring about an extra transport channel for the charge transport at the edge and decreases the effective mass of the electron and hole. OH-terminated ZPNRs also undergo a doubling of the unit cell (UC) along the periodic direction because of the different directions of the neighbor O–H bonds. In comparison with the H-terminated ZPNRs, OH-terminated ZPNRs show a similar band gap and electronic effective mass, but increase the effective mass of the hole. (paper)

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

Science.gov (United States)

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

2015-04-01

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

Band structure of a three-dimensional topological insulator quantum wire in the presence of a magnetic field.

Science.gov (United States)

Liu, Zhe; Jiang, Liwei; Zheng, Yisong

2016-07-13

By means of a numerical diagonalization approach, we calculate the electronic structure of a three-dimensional topological insulator (3DTI) quantum wire (QW) in the presence of a magnetic field. The QW can be viewed as a 3DTI film with lateral surfaces, when its rectangular cross section has a large aspect ratio. Our calculation indicates that nonchiral edge states emerge because of the confined states at the lateral surfaces. These states completely cover the valence band region among the Landau levels, which reasonably account for the absence of the [Formula: see text] quantum Hall effect in the relevant experimental works. In an ultrathin 3DTI film, inversion between the electron-type and hole-type bands occurs, which leads to the so-called pseudo-spin Hall effect. In a 3DTI QW with a square cross section, a tilting magnetic field can establish well-defined Landau levels in all four surfaces. In such a case, the quantum Hall edge states are localized at the square corners, characterized by the linearly crossing one-dimensional band profile. And they can be shifted between the adjacent corners by simply rotating the magnetic field.

Research on the Band Gap Characteristics of Two-Dimensional Phononic Crystals Microcavity with Local Resonant Structure

Directory of Open Access Journals (Sweden)

Mao Liu

2015-01-01

Full Text Available A new two-dimensional locally resonant phononic crystal with microcavity structure is proposed. The acoustic wave band gap characteristics of this new structure are studied using finite element method. At the same time, the corresponding displacement eigenmodes of the band edges of the lowest band gap and the transmission spectrum are calculated. The results proved that phononic crystals with microcavity structure exhibited complete band gaps in low-frequency range. The eigenfrequency of the lower edge of the first gap is lower than no microcavity structure. However, for no microcavity structure type of quadrilateral phononic crystal plate, the second band gap disappeared and the frequency range of the first band gap is relatively narrow. The main reason for appearing low-frequency band gaps is that the proposed phononic crystal introduced the local resonant microcavity structure. This study provides a good support for engineering application such as low-frequency vibration attenuation and noise control.

Hybrid functional calculation of electronic and phonon structure of BaSnO3

International Nuclear Information System (INIS)

Kim, Bog G.; Jo, J.Y.; Cheong, S.W.

2013-01-01

Barium stannate, BaSnO 3 (BSO), with a cubic perovskite structure, has been highlighted as a promising host material for the next generation transparent oxide electrodes. This study examined theoretically the electronic structure and phonon structure of BSO using hybrid density functional theory based on the HSE06 functional. The electronic structure results of BSO were corrected by extending the phonon calculations based on the hybrid density functional. The fundamental thermal properties were also predicted based on a hybrid functional calculation. Overall, a detailed understanding of the electronic structure, phonon modes and phonon dispersion of BSO will provide a theoretical starting-point for engineering applications of this material. - Graphical Abstract: (a) Crystal structure of BaSnO 3 . The center ball is Ba and small (red) ball on edge is oxygen and SnO 6 octahedrons are plotted as polyhedron. (b) Electronic band structure along the high symmetry point in the Brillouin zone using the HSE06 hybrid functional. (c) The phonon dispersion curve calculated using the HSE06 hybrid functional (d) Zone center lowest energy F 1u phonon mode. Highlights: ► We report the full hybrid functional calculation of not only the electronic structure but also the phonon structure for BaSnO 3 . ► The band gap calculation of HSE06 revealed an indirect gap with 2.48 eV. ► The effective mass at the conduction band minimum and valence band maximum was calculated. ► In addition, the phonon structure of BSO was calculated using the HSE06 functional. ► Finally, the heat capacity was calculated and compared with the recent experimental result.

Charge transfer of edge states in zigzag silicene nanoribbons with Stone–Wales defects from first-principles

Energy Technology Data Exchange (ETDEWEB)

Ting, Xie [College of Mathematics and Statistics, Chongqing University, Chongqing 401331 (China); School of Mathematics and Statistic, Chongqing University of Technology, Chongqing 400054 (China); Rui, Wang, E-mail: rcwang@cqu.edu.cn [Institute for Structure and Function and Department of Physics, Chongqing University, Chongqing 400044 (China); State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Science, Beijing 100190 (China); Shaofeng, Wang [Institute for Structure and Function and Department of Physics, Chongqing University, Chongqing 400044 (China); Xiaozhi, Wu, E-mail: xiaozhiwu@cqu.edu.cn [Institute for Structure and Function and Department of Physics, Chongqing University, Chongqing 400044 (China)

2016-10-15

Highlights: • The properties of SW defects in silicene and ZSNRs are obtained. • The SW defects at the edge of ZSNRs induce a sizable gap. • The charge transfer of edge states is resulted from SW defects in ZSNRS. - Abstract: Stone–Wales (SW) defects are favorably existed in graphene-like materials with honeycomb lattice structure and potentially employed to change the electronic properties in band engineering. In this paper, we investigate structural and electronic properties of SW defects in silicene sheet and its nanoribbons as a function of their concentration using the methods of periodic boundary conditions with first-principles calculations. We first calculate the formation energy, structural properties, and electronic band structures of SW defects in silicene sheet, with dependence on the concentration of SW defects. Our results show a good agreement with available values from the previous first-principles calculations. The energetics, structural aspects, and electronic properties of SW defects with dependence on defect concentration and location in edge-hydrogenated zigzag silicene nanoribbons are obtained. For all calculated concentrations, the SW defects prefer to locate at the edge due to the lower formation energy. The SW defects at the center of silicene nanoribbons slightly influence on the electronic properties, whereas the SW defects at the edge of silicene nanoribbons split the degenerate edge states and induce a sizable gap, which depends on the concentration of defects. It is worth to find that the SW defects produce a perturbation repulsive potential, which leads the decomposed charge of edge states at the side with defect to transfer to the other side without defect.

Linear analysis of an X-band backward wave oscillator with a circular-edge disk-loaded cylindrical waveguide driven by an annular electron beam

Science.gov (United States)

Hasan Sagor, Rakibul; Ruhul Amin, Md.

2017-10-01

An X-band backward wave oscillator (BWO) with a circular-edge disk-loaded periodic metallic slow wave structure (CDSWS) is proposed and studied numerically. The structure is the modified version of our previously modeled semi-circularly corrugated slow wave structure (SCCSWS). The CDSWS is energized by an intense relativistic electron beam (IREB) which is directed by a strong magnetic field. The electromagnetic (EM) wave of the slow wave structure (SWS) merges with the space charge wave of the beam under the guidance of the strong axial magnetic field. The inner wall contour of CDSWS is modeled by a finite Fourier series and the dispersion characteristics of different TM modes are solved by utilizing the linear Rayleigh-Fourier (R-F) technique, which is verified by a commercial EM solver. To study the temporal growth rate (TGR) for the fundamental TM01 mode, the dispersion equation is solved for the beam current of 0.1-1.0kA and the beam energy of 205-665kV. For the TM01 mode, the TGR that occurs at the unstable region, which provides a qualitative index of the strength of the microwave generation, is compared with those of the BWOs with sinusoidally corrugated SWS (SCSWS), disk-loaded SWS (DLSWS) and triangularly corrugated SWS (TrCSWS) for different beam parameters. The dimension of the CDSWS is determined by comparing the dispersion characteristics of fundamental TM01 mode with DLSWS and SCSWS. For the same set of beam parameters, an average of 3.5%, 7%, 1.5% and more than 50% higher TGR have been obtained with the proposed CDSWS than that of SCSWS, DLSWS, TrCSWS and SCCSWS respectively. Moreover, the presented structure also provides an advantage in the fabrication process and is less prone to RF breakdown since it has no sharp edges in the inner wall where the electric field intensity can be infinitely high.

High-Harmonic Generation in Solids with and without Topological Edge States

Science.gov (United States)

Bauer, Dieter; Hansen, Kenneth K.

2018-04-01

High-harmonic generation in the two topological phases of a finite, one-dimensional, periodic structure is investigated using a self-consistent time-dependent density functional theory approach. For harmonic photon energies smaller than the band gap, the harmonic yield is found to differ by up to 14 orders of magnitude for the two topological phases. This giant topological effect is explained by the degree of destructive interference in the harmonic emission of all valence-band (and edge-state) electrons, which strongly depends on whether or not topological edge states are present. The combination of strong-field laser physics with topological condensed matter opens up new possibilities to electronically control strong-field-based light or particle sources or—conversely—to steer by all optical means topological electronics.

Modulation of electronic and magnetic properties in InSe nanoribbons: edge effect

Science.gov (United States)

Wu, Meng; Shi, Jun-jie; Zhang, Min; Ding, Yi-min; Wang, Hui; Cen, Yu-lang; Guo, Wen-hui; Pan, Shu-hang; Zhu, Yao-hui

2018-05-01

Quite recently, the two-dimensional (2D) InSe nanosheet has become a hot material with great promise for advanced functional nano-devices. In this work, for the first time, we perform first-principles calculations on the structural, electronic, magnetic and transport properties of 1D InSe nanoribbons with/without hydrogen or halogen saturation. We find that armchair ribbons, with various edges and distortions, are all nonmagnetic semiconductors, with a direct bandgap of 1.3 (1.4) eV for bare (H-saturated) ribbons, and have the same high electron mobility of about 103 cm2V‑1s‑1 as the 2D InSe nanosheet. Zigzag InSe nanoribbons exhibit metallic behavior and diverse intrinsic ferromagnetic properties, with the magnetic moment of 0.5–0.7 μ B per unit cell, especially for their single-edge spin polarization. The edge spin orientation, mainly dominated by the unpaired electrons of the edge atoms, depends sensitively on the edge chirality. Hydrogen or halogen saturation can effectively recover the structural distortion, and modulate the electronic and magnetic properties. The binding energy calculations show that the stability of InSe nanoribbons is analogous to that of graphene and better than in 2D InSe nanosheets. These InSe nanoribbons, with novel electronic and magnetic properties, are thus very promising for use in electronic, spintronic and magnetoresistive nano-devices.

Band structure analysis in SiGe nanowires

Energy Technology Data Exchange (ETDEWEB)

Amato, Michele [' Centro S3' , CNR-Istituto Nanoscienze, via Campi 213/A, 41100 Modena (Italy); Dipartimento di Scienze e Metodi dell' Ingegneria, Universita di Modena e Reggio Emilia, via Amendola 2 Pad. Morselli, I-42100 Reggio Emilia (Italy); Palummo, Maurizia [European Theoretical Spectroscopy Facility (ETSF) (Italy); CNR-INFM-SMC, Dipartimento di Fisica, Universita di Roma, ' Tor Vergata' , via della Ricerca Scientifica 1, 00133 Roma (Italy); Ossicini, Stefano, E-mail: stefano.ossicini@unimore.it [' Centro S3' , CNR-Istituto Nanoscienze, via Campi 213/A, 41100 Modena (Italy) and Dipartimento di Scienze e Metodi dell' Ingegneria, Universita di Modena e Reggio Emilia, via Amendola 2 Pad. Morselli, I-42100 Reggio Emilia (Italy) and European Theoretical Spectroscopy Facility - ETSF (Italy) and Centro Interdipartimentale ' En and Tech' , Universita di Modena e Reggio Emilia, via Amendola 2 Pad. Morselli, I-42100 Reggio Emilia (Italy)

2012-06-05

One of the main challenges for Silicon-Germanium nanowires (SiGe NWs) electronics is the possibility to modulate and engine their electronic properties in an easy way, in order to obtain a material with the desired electronic features. Diameter and composition constitute two crucial ways for the modification of the band gap and of the band structure of SiGe NWs. Within the framework of density functional theory we present results of ab initio calculations regarding the band structure dependence of SiGe NWs on diameter and composition. We point out the main differences with respect to the case of pure Si and Ge wires and we discuss the particular features of SiGe NWs that are useful for future technological applications.

Band structure analysis in SiGe nanowires

International Nuclear Information System (INIS)

Amato, Michele; Palummo, Maurizia; Ossicini, Stefano

2012-01-01

One of the main challenges for Silicon-Germanium nanowires (SiGe NWs) electronics is the possibility to modulate and engine their electronic properties in an easy way, in order to obtain a material with the desired electronic features. Diameter and composition constitute two crucial ways for the modification of the band gap and of the band structure of SiGe NWs. Within the framework of density functional theory we present results of ab initio calculations regarding the band structure dependence of SiGe NWs on diameter and composition. We point out the main differences with respect to the case of pure Si and Ge wires and we discuss the particular features of SiGe NWs that are useful for future technological applications.

Electronic band structure, magnetic, transport and thermodynamic properties of In-filled skutterudites InxCo4Sb12

International Nuclear Information System (INIS)

Leszczynski, J; Da Ros, V; Lenoir, B; Dauscher, A; Candolfi, C; Masschelein, P; Hejtmanek, J; Kutorasinski, K; Tobola, J; Smith, R I; Stiewe, C; Müller, E

2013-01-01

The thermoelectric and thermodynamic properties of polycrystalline In x Co 4 Sb 12 (0.0 ⩽ x ⩽ 0.26) skutterudites were investigated and analysed between 2 and 800 K by means of electrical resistivity, thermopower, thermal conductivity and specific heat measurements. Hall effect, sound velocity and thermal expansion measurements were also made in order to gain insights into the transport and elastic properties of these compounds. The impact of the In filling on the crystal structure as well as the thermal dynamics of the In atoms were tracked down to 4 K using powder neutron diffraction experiments. Analyses of the transport data were compared with the evolution of the electronic band structure with x determined theoretically within the Korringa–Kohn–Rostoker method with the coherent potential approximation. These calculations indicate that In gives rise to a remarkably large p-like density of states located at the conduction band edge. The electrical properties show typical trends of heavily doped semiconductors regardless of the In content. The thermal transport in CoSb 3 is strongly influenced by the presence of In in the voids of the crystal structure resulting in a drop in the lattice thermal conductivity values in the whole temperature range. The low value of the Grüneisen parameter suggests that this decrease mainly originates from enhanced mass-fluctuations and point-defect scattering mechanisms. The highest thermoelectric figure of merit ZT ∼ 1.0 at 750 K was achieved at the maximum In filling fraction, i.e. for x = 0.26. (paper)

Solid energy calibration standards for P K-edge XANES: electronic structure analysis of PPh4Br.

Science.gov (United States)

Blake, Anastasia V; Wei, Haochuan; Donahue, Courtney M; Lee, Kyounghoon; Keith, Jason M; Daly, Scott R

2018-03-01

P K-edge X-ray absorption near-edge structure (XANES) spectroscopy is a powerful method for analyzing the electronic structure of organic and inorganic phosphorus compounds. Like all XANES experiments, P K-edge XANES requires well defined and readily accessible calibration standards for energy referencing so that spectra collected at different beamlines or under different conditions can be compared. This is especially true for ligand K-edge X-ray absorption spectroscopy, which has well established energy calibration standards for Cl (Cs 2 CuCl 4 ) and S (Na 2 S 2 O 3 ·5H 2 O), but not neighboring P. This paper presents a review of common P K-edge XANES energy calibration standards and analysis of PPh 4 Br as a potential alternative. The P K-edge XANES region of commercially available PPh 4 Br revealed a single, highly resolved pre-edge feature with a maximum at 2146.96 eV. PPh 4 Br also showed no evidence of photodecomposition when repeatedly scanned over the course of several days. In contrast, we found that PPh 3 rapidly decomposes under identical conditions. Density functional theory calculations performed on PPh 3 and PPh 4 + revealed large differences in the molecular orbital energies that were ascribed to differences in the phosphorus oxidation state (III versus V) and molecular charge (neutral versus +1). Time-dependent density functional theory calculations corroborated the experimental data and allowed the spectral features to be assigned. The first pre-edge feature in the P K-edge XANES spectrum of PPh 4 Br was assigned to P 1s → P-C π* transitions, whereas those at higher energy were P 1s → P-C σ*. Overall, the analysis suggests that PPh 4 Br is an excellent alternative to other solid energy calibration standards commonly used in P K-edge XANES experiments.

Electronic structure and transport properties of hydrogenated graphene and graphene nanoribbons

Energy Technology Data Exchange (ETDEWEB)

Choe, D H; Bang, Junhyeok; Chang, K J, E-mail: kchang@kaist.ac.kr [Department of Physics, Korea Advanced Institute of Science and Technology, Daejeon 305-701 (Korea, Republic of)

2010-12-15

The band gap opening is one of the important issues in applications of graphene and graphene nanoribbons (GNRs) to nanoscale electronic devices. As hydrogen strongly interacts with graphene and creates short-range disorder, the electronic structure is significantly modified by hydrogenation. Based on first-principles and tight-binding calculations, we investigate the electronic and transport properties of hydrogenated graphene and GNRs. In disordered graphene with low doses of H adsorbates, the low-energy states near the neutrality point are localized, and the degree of localization extends to high-energy states with increasing adsorbate density. To characterize the localization of eigenstates, we examine the inverse participation ratio and find that the localization is greatly enhanced for the defect levels, which are accumulated around the neutrality point. Our calculations support the previous result that even with a low dose of H adsorbates, graphene undergoes a metal-insulator transition. In GNRs, relaxations of the edge C atoms play a role in determining the edge structure and the hydrocarbon conformation at low and high H concentrations, respectively. In disordered nanoribbons, we find that the energy states near the neutrality point are localized and conductances through low-energy channels decay exponentially with sample size, similar to disordered graphene. For a given channel energy, the localization length tends to decrease as the adsorbate density increases. Moreover, the energy range of localization exceeds the intrinsic band gap.

The northern edge of the band of solar wind variability: Ulysses at ∼4.5AU

International Nuclear Information System (INIS)

Gosling, J.T.; Bame, S.J.; Feldman, W.C.; McComas, D.J.; Riley, P.; Goldstein, B.E.; Neugebauer, M.

1997-01-01

Ulysses observations reveal that the northern edge of the low-latitude band of solar wind variability at ∼4.5AU was located at N30 degree in the latter part of 1996 when solar activity was at a minimum. This edge latitude is intermediate between edge latitudes found during previous encounters with the band edge along different portions of Ulysses close-quote polar orbit about the Sun. Corotating interaction regions, CIRs, near the northern edge of the band were tilted in such a manner that the forward and reverse shocks bounding the CIRs were propagating equatorward and poleward, respectively, providing definite confirmation that CIRs have opposed tilts in the opposite solar hemispheres. No shocks or coronal mass ejections, CMEs, were detected during the ∼1.5y traverse of the northern, high-latitude northern hemisphere; however, at the northern edge of the band of variability an expanding CME was observed that was driving a shock into the high-speed wind.copyright 1997 American Geophysical Union

A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides.

Science.gov (United States)

Linderälv, Christopher; Lindman, Anders; Erhart, Paul

2018-01-04

Wide band gap oxides are versatile materials with numerous applications in research and technology. Many properties of these materials are intimately related to defects, with the most important defect being the oxygen vacancy. Here, using electronic structure calculations, we show that the charge transition level (CTL) and eigenstates associated with oxygen vacancies, which to a large extent determine their electronic properties, are confined to a rather narrow energy range, even while band gap and the electronic structure of the conduction band vary substantially. Vacancies are classified according to their character (deep versus shallow), which shows that the alignment of electronic eigenenergies and CTL can be understood in terms of the transition between cavity-like localized levels in the large band gap limit and strong coupling between conduction band and vacancy states for small to medium band gaps. We consider both conventional and hybrid functionals and demonstrate that the former yields results in very good agreement with the latter provided that band edge alignment is taken into account.

Band-gap measurements of bulk and nanoscale hematite by soft x-ray spectroscopy

DEFF Research Database (Denmark)

Gilbert, B.; Frandsen, Cathrine; Maxey, E.R.

2009-01-01

Chemical and photochemical processes at semiconductor surfaces are highly influenced by the size of the band gap, and ability to control the band gap by particle size in nanomaterials is part of their promise. The combination of soft x-ray absorption and emission spectroscopies provides band......-gap determination in bulk and nanoscale itinerant electron semiconductors such as CdS and ZnO, but this approach has not been established for materials such as iron oxides that possess band-edge electronic structure dominated by electron correlations. We performed soft x-ray spectroscopy at the oxygen K...

Ab-initio electronic band structure calculations for beryllium chalcogenides

International Nuclear Information System (INIS)

Kalpana, G.; Pari, G.; Yousuf, Mohammad

1997-01-01

The first principle tight-binding linear muffin-tin orbital method within the local density approximation (LDA) has been used to calculate the ground state properties, structural phase transition and pressure dependence of band gap of BeS, BeSe and BeTe. We have calculated the energy-volume relations for these compounds in the B3 and B8 phases. The calculated lattice parameters, bulk modulus and the pressure-volume relation were found to be in good agreement with the recent experimental results. The calculated B3→B8 structural transition pressure for BeS, BeSe and BeTe agree well with the recent experimental results. Our calculations show that these compounds are indirect band gap (Γ-X) semiconductors at ambient conditions. The calculated band gap values are found to be underestimated by 20-30% which is due to the usage of LDA. After the structural transition to the B8 phase, BeS continues to be indirect band gap semiconductors and ultimately above 100 GPa it metallises, BeSe and BeTe are metallic at the B3→B8 structural transition. (author)

Simulation of Probe Position-Dependent Electron Energy-Loss Fine Structure

Energy Technology Data Exchange (ETDEWEB)

Oxley, M. P.; Kapetanakis, M. D.; Prange, Micah P.; Varela, M.; Pennycook, Stephen J.; Pantelides, Sokrates T.

2014-03-31

We present a theoretical framework for calculating probe-position-dependent electron energy-loss near-edge structure for the scanning transmission electron microscope by combining density functional theory with dynamical scattering theory. We show how simpler approaches to calculating near-edge structure fail to include the fundamental physics needed to understand the evolution of near-edge structure as a function of probe position and investigate the dependence of near-edge structure on probe size. It is within this framework that density functional theory should be presented, in order to ensure that variations of near-edge structure are truly due to local electronic structure and how much from the diffraction and focusing of the electron beam.

High-Harmonic Generation in Solids with and without Topological Edge States

DEFF Research Database (Denmark)

Bauer, Dieter; Hansen, Kenneth Christian Klochmann

2018-01-01

High-harmonic generation in the two topological phases of a finite, one-dimensional, periodic structure is investigated using a self-consistent time-dependent density functional theory approach. For harmonic photon energies smaller than the band gap, the harmonic yield is found to differ by up...... to 14 orders of magnitude for the two topological phases. This giant topological effect is explained by the degree of destructive interference in the harmonic emission of all valence-band (and edge-state) electrons, which strongly depends on whether or not topological edge states are present...

Study on atomic and electronic structures of ceramic materials using spectroscopy, microscopy, and first principles calculation

International Nuclear Information System (INIS)

Mizoguchi, Teruyasu

2011-01-01

In this review, following two topics are introduced: 1) experimental and theoretical electron energy loss (EEL) near edge structures (ELNES) and X-ray absorption near edge structures (XANES), and 2) atomic and electronic structure analysis of ceramic interface by combing spectroscopy, microscopy, and first principles calculation. In the ELNES/XANES calculation, it is concluded that inclusion of core-hole effect in the calculation is essential. By combining high energy resolution observation and theoretical calculation, detailed analysis of the electronic structure is achieved. In addition, overlap population (OP) diagram is used to interpret the spectrum. In the case of AlN, sharp and intense first peak of N-K edge is found to reflect narrow dispersion of the conduction band bottom. By applying ELNES and the OP diagram to Cu/Al 2 O 3 heterointerface, it is revealed that intensity of prepeak in O-K edge is inverse proportional to interface strength. The relationships between atomic structure and defect energetics at SrTiO 3 grain boundary are also investigated, and reveal that the formation behavior of Ti vacancy is sensitive to the structural distortion. In addition, by using state-of-the-art spectroscopy, microscopy, and first principles calculations, atomic scale visualization of fluorine dopant in LaFeOAs and first principles calculation of HfO 2 phase transformation are demonstrated. (author)

f-electron systems: pushing band theory

International Nuclear Information System (INIS)

Koelling, D.D.

1991-01-01

The f-electron orbitrals have always been the ''incomplete atomic shells acting as local moments, and 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 was once - 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 limit of applicability. However, the apropriate 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 data 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. (orig.)

The electron edge of the low latitude boundary layer during accelerated flow events

International Nuclear Information System (INIS)

Gosling, J.T.; Thomsen, M.F.; Bame, S.J.; Onsager, T.G.; Russel, C.T.

1990-01-01

Magnetosheath plasma entering the Earth's magnetosphere to populate the low latitude boundary layer, LLBL, is often accelerated to speeds considerably greater than are observed in the adjacent magnetosheath. Measurements made during such accelerated flow events reveal separate electron and ion edges to the LLBL, with the electron edge being found earthward of the ion edge. Plasma electron velocity distributions observed at the earthward edge of the LLBL are often highly structured, exhibiting large asymmetries parallel and antiparallel, as well as perpendicular, to the local magnetic field. These features can consistently be interpreted as time-of-flight effects on recently reconnected field lines, and thus are strong evidence in support of the reconnection interpretation of accelerated plasma flow events

Electronic structure and quantum transport properties of metallic and semiconducting nanowires

Science.gov (United States)

Simbeck, Adam J.

in opposition to the situation in the bulk where the conductivity of aluminum is well known to be the lowest amongst these four metals. The better performance of aluminum is attributed to its higher density of states near the Fermi energy, which is the determining factor in the ballistic limit. The results from the finite systems are corroborated by the study of the electronic structure of truly one-dimensional atomic wires where it is confirmed that aluminum is more conductive than copper, gold, or silver. The one-dimensional results are attributed to the higher number of eigenchannels available in aluminum wires, which is the determining factor in the periodic structure. For the semiconducting wires, ultra-thin and fully hydrogen-passivated silicon and germanium systems oriented along the [110] direction are considered in an attempt to understand the role of the substrate in modulating the band structure of the wire. The electronic structures of free-standing and graphene supported SiH2 and GeH2 atomic wires are investigated using a combination of first-principles density functional theory and many-body perturbation theory. The band gaps predicted from density functional theory are essentially unaffected by the presence of the graphene substrate, whereas the quasiparticle gaps computed under the GW approximation are substantially reduced. The quasiparticle band gaps of the SiH2 and GeH2 wires decrease by ˜1.1 eV when supported by graphene. This decrease is attributed to a substrate-induced polarization effect which is more effective at screening the Coulomb interaction. These results extend the substrate-induced quasiparticle band gap renormalization to semiconducting wires composed of silicon and germanium, and shows that besides size and orientation, the substrate can also be used to engineer the band gap of semiconducting wires. Finally, for both metallic and semiconducting nanowires, the role of oxygen edge functionalization in armchair graphene nanoribbons is

X-ray absorption near-edge structure of GaN with high Mn concentration grown on SiC

Science.gov (United States)

Sancho-Juan, O.; Cantarero, A.; Garro, N.; Cros, A.; Martínez-Criado, G.; Salomé, M.; Susini, J.; Olguín, D.; Dhar, S.

2009-07-01

By means of x-ray absorption near-edge structure (XANES) several Ga1-xMnxN (0.03edges. All samples studied present a similar Mn ionization state, very close to 2+, and tetrahedral coordination. In order to interpret the near-edge structure, we have performed ab initio calculations using the full potential linear augmented plane wave method as implemented in the Wien2k code. The calculations show the appearance of a Mn bonding \\mathrm {t_{2}}\\uparrow band localized in the gap region, and the corresponding anti-bonding state \\mathrm {t_{2}}\\downarrow , which seem to be responsible for the double structure which appears at the pre-edge absorption region. The shoulders and main absorption peak of the XANES spectra are attributed to transitions from the Mn(1s) band to the conduction bands, which are partially dipole allowed because of the Mn(4p) contribution to these bands.

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

International Nuclear Information System (INIS)

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 2 and YH 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 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 2 lattice. These experimental results also suggest that, in contrast to recent calculations, LaH 3 is a small-band-gap semiconductor

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

Science.gov (United States)

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.

Transport in bilayer and trilayer graphene: band gap engineering and band structure tuning

Science.gov (United States)

Zhu, Jun

2014-03-01

Controlling the stacking order of atomically thin 2D materials offers a powerful tool to control their properties. Linearly dispersed bands become hyperbolic in Bernal (AB) stacked bilayer graphene (BLG). Both Bernal (ABA) and rhombohedral (ABC) stacking occur in trilayer graphene (TLG), producing distinct band structures and electronic properties. A symmetry-breaking electric field perpendicular to the sample plane can further modify the band structures of BLG and TLG. In this talk, I will describe our experimental effort in these directions using dual-gated devices. Using thin HfO2 film deposited by ALD as gate dielectric, we are able to apply large displacement fields D > 6 V/nm and observe the opening and saturation of the field-induced band gap Eg in bilayer and ABC-stacked trilayer graphene, where the conduction in the mid gap changes by more than six decades. Its field and temperature dependence highlights the crucial role played by Coulomb disorder in facilitating hopping conduction and suppressing the effect of Eg in the tens of meV regime. In contrast, mid-gap conduction decreases with increasing D much more rapidly in clean h-BN dual-gated devices. Our studies also show the evolution of the band structure in ABA-stacked TLG, in particular the splitting of the Dirac-like bands in large D field and the signatures of two-band transport at high carrier densities. Comparison to theory reveals the need for more sophisticated treatment of electronic screening beyond self-consistent Hartree calculations to accurately predict the band structures of trilayer graphene and graphenic materials in general.

Studies in the electronic structure of matter

International Nuclear Information System (INIS)

Miller, D.L.

1979-01-01

KLL Auger transition rates for helium are computed using simple atomic orbital wavefunctions which take into account the difference in average electron--electron repulsion of initial and final states. The results are consistent with transition rates computed by other authors using a variety of many-electron techniques. It is suggested that wavefunctions determined in the manner described provide a useful representation of the autoionizing state within the first Bohr radius. A method for extracting atomic pseudopotentials from photoelectron angular distributions is described and applied photoionization of the outermost p shells of Ar, Kr, and Xe and to the 4d shell of Xe. The pseudopotentials obtained reproduce the data, and also predict accurate cross sections and phase shifts for photoelectron energies up to 100 eV. It is suggested that the pseudopotentials aptly mimic the effects of intrashell electron--electron correlations in the photoionization process. The extended Hueckel theory is applied to the nitrogen trap in GaAs and GaP. Perfect crystal band structures are computed and are shown to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are computed using an extended Hueckel cluster model. In each case the model predicts two states within the band gap, in contrast to experiment which detects one impurity state in GaP and none in GaAs. It is suggested that the choice of cluster used unrealistically concentrates states near the conduction band edge on the central atom

Studies in the electronic structure of matter

International Nuclear Information System (INIS)

Miller, D.L.

1979-01-01

KLL Auger transition rates for helium are computed using simple atomic orbital wavefunctions which take into account the difference in average electron-electron repulsion of initial and final states. The results are consistent with transition rates computed by other authors using a variety of many-electron techniques. It is suggested that wavefunctions determined in the manner described provide a useful representation of the autoionizing state within the first Bohr radius. A method for extracting atomic psuedopotentials from photoelectron angular distributions is described and applied photoionization of the outermost p shells of Ar, Kr, and Xe and to the 4d shell of Xe. The pseudopotentials obtained reproduce the data, and also predict accurate cross sections and phase shifts for photoelectron energies up to 100 eV. It is suggested that the pseudopotentials aptly mimic the effects of intrashell electron-electron correlations in the photoionization process. The extended Hueckel theory is applied to the nitrogen trap in GaAs and GaP. Perfect crystal band structures are computed and are shown to be in reasonable agreement with those computed with empirical psuedopotentials. Nitrogen impurity levles in GaAs and GaP are computed using an extended Hueckel cluster model. In each case the model predicts two states within the band gap, in contrast to experiment which detects one impurity state in GaP and none in GaAs. It is suggested that the choice of cluster used unrealistically concentrates states near the conduction band edge on the central atom

Local structural distortion and electronic modifications in PrNiO3 across the metal-insulator transition

International Nuclear Information System (INIS)

Piamonteze, C.; Tolentino, H.C.N.; Ramos, A.Y.; Massa, N. E.; Alonso, J.A.; Martinez-Lope, M.J.; Casais, M.T.

2003-01-01

Local electronic and structural properties of PrNiO3 perovskite were studied by means of X-ray Absorption Spectroscopy at Ni K and L edges. The EXAFS results at Ni K edge show a structural transition from three different Ni-O bond-lengths at the insulating phase to two Ni-O bond-lengths above TMI. These results were interpreted as being due to a transition from a structure with two different Ni sites at the insulating phase to one distorted Ni site at the metallic phase. The Ni L edge spectra show a remarkable difference between the spectra measured at the insulating and metallic phases that indicates a decreasing degree of hybridization between Ni3d and O2p bands from the metallic to the insulating phase

Effect of superconductivity on the cubic to tetragonal structural transition due to a two-fold degenerate electronic band

International Nuclear Information System (INIS)

Ghatak, S.K.; Khanra, B.C.; Ray, D.K.

1978-01-01

The effect of the BCS superconductivity on the cubic to tetragonal structural transition arising from a two-fold degenerate electronic band is investigated within the mean field approximation. The phase diagram of the two transitions is given for a half filled esub(g)-band. Modification of the two transitions when they are close together is also discussed. (author)

Magnetism of zigzag edge phosphorene nanoribbons

Energy Technology Data Exchange (ETDEWEB)

Zhu, Zhili, E-mail: zlzhu@zzu.edu.cn, E-mail: jiayu@zzu.edu.cn; Li, Chong; Yu, Weiyang; Chang, Dahu; Sun, Qiang; Jia, Yu, E-mail: zlzhu@zzu.edu.cn, E-mail: jiayu@zzu.edu.cn [International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 (China)

2014-09-15

We have investigated, by means of ab initio calculations, the electronic and magnetic structures of zigzag edge phosphorene nanoribbons (ZPNRs) with various widths. The stable magnetic state was found in pristine ZPNRs by allowing the systems to be spin-polarized. The ground state of pristine ZPNRs prefers ferromagnetic order in the same edge but antiferromagnetic order between two opposite edges. The magnetism arises from the dangling bond states as well as edge localized π-orbital states. The presence of a dangling bond is crucial to the formation of the magnetism of ZPNRs. The hydrogenated ZPNRs get nonmagnetic semiconductors with a direct band gap. While, the O-saturated ZPNRs show magnetic ground states due to the weak P-O bond in the ribbon plane between the p{sub z}-orbitals of the edge O and P atoms.

Electronic states of zigzag graphene nanoribbons with edges reconstructed with topological defects

Energy Technology Data Exchange (ETDEWEB)

Pincak, R., E-mail: pincak@saske.sk [Institute of Experimental Physics, Slovak Academy of Sciences, Watsonova 47, 043 53 Kosice (Slovakia); Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow Region (Russian Federation); Smotlacha, J., E-mail: smota@centrum.cz [Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow Region (Russian Federation); Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University, Brehova 7, 110 00 Prague (Czech Republic); Osipov, V.A., E-mail: osipov@theor.jinr.ru [Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow Region (Russian Federation)

2015-10-15

The energy spectrum and electronic density of states (DOS) of zigzag graphene nanoribbons with edges reconstructed with topological defects are investigated within the tight-binding method. In case of the Stone–Wales zz(57) edge the low-energy spectrum is markedly changed in comparison to the pristine zz edge. We found that the electronic DOS at the Fermi level is different from zero at any width of graphene nanoribbons. In contrast, for ribbons with heptagons only at one side and pentagons at another one the energy gap at the Fermi level is open and the DOS is equal to zero. The reason is the influence of uncompensated topological charges on the localized edge states, which are topological in nature. This behavior is similar to that found for the structured external electric potentials along the edges.

Electronic-Reconstruction-Enhanced Tunneling Conductance at Terrace Edges of Ultrathin Oxide Films.

Science.gov (United States)

Wang, Lingfei; Kim, Rokyeon; Kim, Yoonkoo; Kim, Choong H; Hwang, Sangwoon; Cho, Myung Rae; Shin, Yeong Jae; Das, Saikat; Kim, Jeong Rae; Kalinin, Sergei V; Kim, Miyoung; Yang, Sang Mo; Noh, Tae Won

2017-11-01

Quantum mechanical tunneling of electrons across ultrathin insulating oxide barriers has been studied extensively for decades due to its great potential in electronic-device applications. In the few-nanometers-thick epitaxial oxide films, atomic-scale structural imperfections, such as the ubiquitously existed one-unit-cell-high terrace edges, can dramatically affect the tunneling probability and device performance. However, the underlying physics has not been investigated adequately. Here, taking ultrathin BaTiO 3 films as a model system, an intrinsic tunneling-conductance enhancement is reported near the terrace edges. Scanning-probe-microscopy results demonstrate the existence of highly conductive regions (tens of nanometers wide) near the terrace edges. First-principles calculations suggest that the terrace-edge geometry can trigger an electronic reconstruction, which reduces the effective tunneling barrier width locally. Furthermore, such tunneling-conductance enhancement can be discovered in other transition metal oxides and controlled by surface-termination engineering. The controllable electronic reconstruction can facilitate the implementation of oxide electronic devices and discovery of exotic low-dimensional quantum phases. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ballistic-electron-emission spectroscopy of AlxGa1-xAs/GaAs heterostructures: Conduction-band offsets, transport mechanisms, and band-structure effects

International Nuclear Information System (INIS)

OShea, J.J.; Brazel, E.G.; Rubin, M.E.; Bhargava, S.; Chin, M.A.; Narayanamurti, V.

1997-01-01

We report an extensive investigation of semiconductor band-structure effects in single-barrier Al x Ga 1-x As/GaAs heterostructures using ballistic-electron-emission spectroscopy (BEES). The transport mechanisms in these single-barrier structures were studied systematically as a function of temperature and Al composition over the full compositional range (0≤x≤1). The initial (Γ) BEES thresholds for Al x Ga 1-x As single barriers with 0≤x≤0.42 were extracted using a model which includes the complete transmission probability of the metal-semiconductor interface and the semiconductor heterostructure. Band offsets measured by BEES are in good agreement with previous measurements by other techniques which demonstrates the accuracy of this technique. BEES measurements at 77 K give the same band-offset values as at room temperature. When a reverse bias is applied to the heterostructures, the BEES thresholds shift to lower voltages in good agreement with the expected bias-induced band-bending. In the indirect band-gap regime (x>0.45), spectra show a weak ballistic-electron-emission microscopy current contribution due to intervalley scattering through Al x Ga 1-x As X valley states. Low-temperature spectra show a marked reduction in this intervalley current component, indicating that intervalley phonon scattering at the GaAs/Al x Ga 1-x As interface produces a significant fraction of thisX valley current. A comparison of the BEES thresholds with the expected composition dependence of the Al x Ga 1-x As Γ, L, and X points yields good agreement over the entire composition range. copyright 1997 The American Physical Society

Band structure engineering and vacancy induced metallicity at the GaAs-AlAs interface

KAUST Repository

Upadhyay Kahaly, M.

2011-09-20

We study the epitaxial GaAs-AlAs interface of wide gap materials by full-potential density functional theory. AlAsthin films on a GaAs substrate and GaAsthin films on an AlAs substrate show different trends for the electronic band gap with increasing film thickness. In both cases, we find an insulating state at the interface and a negligible charge transfer even after relaxation. Differences in the valence and conduction band edges suggest that the energy band discontinuities depend on the growth sequence. Introduction of As vacancies near the interface induces metallicity, which opens great potential for GaAs-AlAs heterostructures in modern electronics.

Electron transport in the plasma edge with rotating resonant magnetic perturbations at the TEXTOR tokamak

International Nuclear Information System (INIS)

Stoschus, Henning

2011-01-01

Small three-dimensional (3D) magnetic perturbations can be used as a tool to control the edge plasma parameters in magnetically confined plasmas in high confinement mode (''H-mode'') to suppress edge instabilities inherent to this regime, the Edge Localized Modes (ELMs). In this work, the impact of rotating 3D resonant magnetic perturbation (RMP) fields on the edge plasma structure characterized by electron density and temperature fields is investigated. We study a low confinement (L-mode) edge plasma (r/a>0.9) with high resistivity (edge electron collisionality ν * e >4) at the TEXTOR tokamak. The plasma structure in the plasma edge is measured by a set of high resolution diagnostics: a fast CCD camera (Δt=20 μs) is set up in order to visualize the plasma structure in terms of electron density variations. A supersonic helium beam diagnostic is established as standard diagnostic at TEXTOR to measure electron density n e and temperature T e with high spatial (Δr=2 mm) and temporal resolution (Δt=20 μs). The measured plasma structure is compared to modeling results from the fluid plasma and kinetic neutral transport code EMC3-EIRENE. A sequence of five new observations is discussed: (1) Imaging of electron density variations in the plasma edge shows that a fast rotating RMP field imposes an edge plasma structure, which rotates with the external RMP rotation frequency of vertical stroke ν RMP vertical stroke =1 kHz. (2) Measurements of the electron density and temperature provide strong experimental evidence that in the far edge a rotating 3D scrape-off layer (SOL) exists with helical exhaust channels to the plasma wall components. (3) Radially inward, the plasma structure at the next rational flux surface is found to depend on the relative rotation between external RMP field and intrinsic plasma rotation. For low relative rotation the plasma structure is dominated by a particle and energy loss along open magnetic field lines to the wall components. For high

Electron transport in the plasma edge with rotating resonant magnetic perturbations at the TEXTOR tokamak

Energy Technology Data Exchange (ETDEWEB)

Stoschus, Henning

2011-10-13

Small three-dimensional (3D) magnetic perturbations can be used as a tool to control the edge plasma parameters in magnetically confined plasmas in high confinement mode (''H-mode'') to suppress edge instabilities inherent to this regime, the Edge Localized Modes (ELMs). In this work, the impact of rotating 3D resonant magnetic perturbation (RMP) fields on the edge plasma structure characterized by electron density and temperature fields is investigated. We study a low confinement (L-mode) edge plasma (r/a>0.9) with high resistivity (edge electron collisionality {nu}{sup *}{sub e}>4) at the TEXTOR tokamak. The plasma structure in the plasma edge is measured by a set of high resolution diagnostics: a fast CCD camera ({delta}t=20 {mu}s) is set up in order to visualize the plasma structure in terms of electron density variations. A supersonic helium beam diagnostic is established as standard diagnostic at TEXTOR to measure electron density n{sub e} and temperature T{sub e} with high spatial ({delta}r=2 mm) and temporal resolution ({delta}t=20 {mu}s). The measured plasma structure is compared to modeling results from the fluid plasma and kinetic neutral transport code EMC3-EIRENE. A sequence of five new observations is discussed: (1) Imaging of electron density variations in the plasma edge shows that a fast rotating RMP field imposes an edge plasma structure, which rotates with the external RMP rotation frequency of vertical stroke {nu}{sub RMP} vertical stroke =1 kHz. (2) Measurements of the electron density and temperature provide strong experimental evidence that in the far edge a rotating 3D scrape-off layer (SOL) exists with helical exhaust channels to the plasma wall components. (3) Radially inward, the plasma structure at the next rational flux surface is found to depend on the relative rotation between external RMP field and intrinsic plasma rotation. For low relative rotation the plasma structure is dominated by a particle and energy loss

Band structure of comb-like photonic crystals containing meta-materials

Science.gov (United States)

Weng, Yi; Wang, Zhi-Guo; Chen, Hong

2007-09-01

We study the transmission properties and band structure of comb-like photonic crystals (PC) with backbones constructed of meta-materials (negative-index materials) within the frame of the interface response theory. The result shows the existence of a special band gap at low frequency. This gap differs from the Bragg gaps in that it is insensitive to the geometrical scaling and disorder. In comparison with the zero-average-index gap in one-dimensional PC made of alternating positive- and negative-index materials, the gap is obviously deeper and broader, given the same system parameters. In addition, the behavior of its gap-edges is also different. One gap-edge is decided by the average permittivity whereas the other is only subject to the changing of the permeability of the backbone. Due to this asymmetry of the two gap-edges, the broadening of the gap could be realized with much freedom and facility.

Microstructure, electronic structure and optical properties of combustion synthesized Co doped ZnO nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Srinatha, N. [Department of Physics, JB Campus, Bangalore University, Bangalore 560056 (India); Nair, K.G.M. [UGC-DAE-CSR, Kalpakkam Node, Kalpakkam, Kokilamedu 603102 (India); Angadi, Basavaraj, E-mail: brangadi@gmail.com [Department of Physics, JB Campus, Bangalore University, Bangalore 560056 (India)

2015-10-01

We report on the microstructure, electronic structure and optical properties of nanocrystalline Zn{sub 1−x}Co{sub x}O (x=0, 0.01, 0.03, 0.05 and 0.07) particles prepared by solution combustion technique using L-Valine as fuel. The detailed structural and micro-structural studies were carried out by XRD, HRTEM and TEM-SAED respectively, which confirms the formation of single phased, nano-sized particles. The electronic structure was determined through NEXAFS and atomic multiplet calculations/simulations performed for various symmetries and valence states of ‘Co’ to determine the valance state, symmetry and crystal field splitting. The correlations between the experimental NEXAFS spectra and atomic multiplet simulations, confirms that, ‘Co’ present is in the 2+ valence state and substituted at the ‘Zn’ site in tetrahedral symmetry with crystal field splitting, 10Dq =−0.6 eV. The optical properties and ‘Co’ induced defect formation of as-synthesized materials were examined by using diffuse reflectance and Photoluminescence spectroscopy, respectively. Red-shift of band gap energy (E{sub g}) was observed in Zn{sub 1−x}Co{sub x}O samples due to Co (0.58 Å) substitution at Zn (0.60 Å) site of the host ZnO. Also, in PL spectra, a prominent pre-edge peak corresponds to ultraviolet (UV) emission around 360–370 nm was observed with Co concentration along with near band edge emission (NBE) of the wide band gap ZnO and all samples show emission in the blue region.

Valence band structure of binary chalcogenide vitreous semiconductors by high-resolution XPS

International Nuclear Information System (INIS)

Kozyukhin, S.; Golovchak, R.; Kovalskiy, A.; Shpotyuk, O.; Jain, H.

2011-01-01

High-resolution X-ray photoelectron spectroscopy (XPS) is used to study regularities in the formation of valence band electronic structure in binary As x Se 100−x , As x S 100−x , Ge x Se 100−x and Ge x S 100−x chalcogenide vitreous semiconductors. It is shown that the highest occupied energetic states in the valence band of these materials are formed by lone pair electrons of chalcogen atoms, which play dominant role in the formation of valence band electronic structure of chalcogen-rich glasses. A well-expressed contribution from chalcogen bonding p electrons and more deep s orbitals are also recorded in the experimental valence band XPS spectra. Compositional dependences of the observed bands are qualitatively analyzed from structural and compositional points of view.

Valence band structure of binary chalcogenide vitreous semiconductors by high-resolution XPS

Energy Technology Data Exchange (ETDEWEB)

Kozyukhin, S., E-mail: sergkoz@igic.ras.ru [Russian Academy of Science, Institute of General and Inorganic Chemistry (Russian Federation); Golovchak, R. [Lviv Scientific Research Institute of Materials of SRC ' Carat' (Ukraine); Kovalskiy, A. [Lehigh University, Department of Materials Science and Engineering (United States); Shpotyuk, O. [Lviv Scientific Research Institute of Materials of SRC ' Carat' (Ukraine); Jain, H. [Lehigh University, Department of Materials Science and Engineering (United States)

2011-04-15

High-resolution X-ray photoelectron spectroscopy (XPS) is used to study regularities in the formation of valence band electronic structure in binary As{sub x}Se{sub 100-x}, As{sub x}S{sub 100-x}, Ge{sub x}Se{sub 100-x} and Ge{sub x}S{sub 100-x} chalcogenide vitreous semiconductors. It is shown that the highest occupied energetic states in the valence band of these materials are formed by lone pair electrons of chalcogen atoms, which play dominant role in the formation of valence band electronic structure of chalcogen-rich glasses. A well-expressed contribution from chalcogen bonding p electrons and more deep s orbitals are also recorded in the experimental valence band XPS spectra. Compositional dependences of the observed bands are qualitatively analyzed from structural and compositional points of view.

Peculiarities of electronic structure of silicon-on-insulator structures and their interaction with synchrotron radiation

Directory of Open Access Journals (Sweden)

Vladimir A. Terekhov

2015-09-01

Full Text Available SOI (silicon-on-insulator structures with strained and unstrained silicon layers were studied by ultrasoft X-ray emission spectroscopy and X-ray absorption near edge structure spectroscopy with the use of synchrotron radiation techniques. Analysis of X-ray data has shown a noticeable transformation of the electron energy spectrum and local partial density of states distribution in valence and conduction bands in the strained silicon layer of the SOI structure. USXES Si L2,3 spectra analysis revealed a decrease of the distance between the L2v′ и L1v points in the valence band of the strained silicon layer as well as a shift of the first two maxima of the XANES first derivation spectra to the higher energies with respect to conduction band bottom Ec. At the same time the X-ray standing waves of synchrotron radiation (λ~12–20 nm are formed in the silicon-on-insulator structure with and without strains of the silicon layer. Moreover changing the synchrotron radiation grazing angle θ by 2° leads to a change of the electromagnetic field phase to the opposite.

Band structure of Si/Ge core-shell nanowires along the [110] direction modulated by external uniaxial strain

International Nuclear Information System (INIS)

Peng Xihong; Tang Fu; Logan, Paul

2011-01-01

Strain modulated electronic properties of Si/Ge core-shell nanowires along the [110] direction were reported, on the basis of first principles density-functional theory calculations. In particular, the energy dispersion relationship of the conduction/valence band was explored in detail. At the Γ point, the energy levels of both bands are significantly altered by applied uniaxial strain, which results in an evident change of the band gap. In contrast, for the K vectors far away from Γ, the variation of the conduction/valence band with strain is much reduced. In addition, with a sufficient tensile strain (∼1%), the valence band edge shifts away from Γ, which indicates that the band gap of the Si/Ge core-shell nanowires experiences a transition from direct to indirect. Our studies further showed that effective masses of charge carriers can also be tuned using the external uniaxial strain. The effective mass of the hole increases dramatically with tensile strain, while strain shows a minimal effect on tuning the effective mass of the electron. Finally, the relation between strain and the conduction/valence band edge is discussed thoroughly in terms of site-projected wavefunction characters.

Experimental determination of conduction and valence bands of semiconductor nanoparticles using Kelvin probe force microscopy

International Nuclear Information System (INIS)

Zhang Wen; Chen Yongsheng

2013-01-01

The ability to determine a semiconductor’s band edge positions is important for the design of new photocatalyst materials. In this paper, we introduced an experimental method based on Kelvin probe force microscopy to determine the conduction and valence band edge energies of semiconductor nanomaterials, which has rarely been demonstrated. We tested the method on six semiconductor nanoparticles (α-Fe 2 O 3 , CeO 2 , Al 2 O 3 , CuO, TiO 2 , and ZnO) with known electronic structures. The experimentally determined band edge positions for α-Fe 2 O 3 , Al 2 O 3 , and CuO well matched the literature values with no statistical difference. Except CeO 2 , all other metal oxides had a consistent upward bias in the experimental measurements of band edge positions because of the shielding effect of the adsorbed surface water layer. This experimental approach may outstand as a unique alternative way of probing the band edge energy positions of semiconductor materials to complement the current computational methods, which often find limitations in new synthetic or complex materials. Ultimately, this work provides scientific foundation for developing experimental tools to probe nanoscale electronic properties of photocatalytic materials, which will drive breakthroughs in the design of novel photocatalytic systems and advance the fundamental understanding of material properties.

Attractive electron correlation in wide band gap semiconductors by electron-photon interaction

International Nuclear Information System (INIS)

Takeda, Hiroyuki; Yoshino, Katsumi

2004-01-01

We theoretically demonstrate attractive electron correlation in wide band gap semiconductors by electron-photon interaction. At low temperature, wavevectors of electromagnetic waves absorbed in wide band gap semiconductors cannot be neglected for wavevectors of electron waves; that is, electromagnetic waves affect the movements of electrons. In particular, attractive interaction occurs between two electrons when one electron changes from a valence band to a conduction band and the other electron changes from a conduction band to a valence band

X-ray absorption near-edge structure of GaN with high Mn concentration grown on SiC

Energy Technology Data Exchange (ETDEWEB)

Sancho-Juan, O; Cantarero, A; Garro, N; Cros, A [Materials Science Institute, University of Valencia, PO Box 22085, E46071 Valencia (Spain); Martinez-Criado, G; Salome, M; Susini, J [European Synchrotron Radiation Facility, 6 rue Jules Horowitz, 38043 Grenoble (France); Olguin, D [Dept. de Fisica, CINVESTAV-IPN, 07300 Mexico D F (Mexico); Dhar, S [Experimentalphysik, Universitaet Duisburg-Essen, Lotharstrasse 1, 47057 Duisburg (Germany)

2009-07-22

By means of x-ray absorption near-edge structure (XANES) several Ga{sub 1-x}Mn{sub x}N (0.03edges. All samples studied present a similar Mn ionization state, very close to 2+, and tetrahedral coordination. In order to interpret the near-edge structure, we have performed ab initio calculations using the full potential linear augmented plane wave method as implemented in the Wien2k code. The calculations show the appearance of a Mn bonding t{sub 2}arrow up band localized in the gap region, and the corresponding anti-bonding state t{sub 2}arrow down, which seem to be responsible for the double structure which appears at the pre-edge absorption region. The shoulders and main absorption peak of the XANES spectra are attributed to transitions from the Mn(1s) band to the conduction bands, which are partially dipole allowed because of the Mn(4p) contribution to these bands.

Investigation of the electronic structure of high-temperature superconductors and related transition metal oxides with near-edge x-ray absorption spectroscopy

International Nuclear Information System (INIS)

Gerhold, S.

2001-01-01

The unoccupied electronic structure and its orbital character has been studied with polarization-dependent near-edge x-ray absorption spectroscopy (NEXAFS) for selected high-temperature superconductors (HTSC) and related transition metal oxides. Although YBa 2 Cu 3 O 7-δ (Y-123) is arguably the best-investigated HTSC a conclusive NEXAFS study on how partial substitution of Cu by other transition metals affects the electronic structure has sorely been missing. The study presented here on a series of well characterized YBa 2 Cu 3-x Fe x O y single crystals shows that the cause for T c suppression is not at all magnetic pair breaking but charge carrier depletion, primarily in the chains; effects from disorder cannot be excluded. Annealing at high oxygen pressure increases along with oxygen content both the hole concentration and T c . Fe 3d-O 2p-derived states contribute prominently to the spectra for all polarizations a few eV above E F . Iron prefers a trivalent state in Y-123; upon reduction a spin transition can be observed. As YBa 2 Cu 3-x Fe x O y single crystals cannot be detwinned it is very difficult to distinguish between contributions from planes and chains to the spectra. In this situation thin films grown with a reduced degree of twinning ('twin-poor') allow more detailed investigations. An extended self-absorption correction was developed for fluorescence yield NEXAFS on epitactical HTSC thin films. Its application to twin-poor Y-123 thin films demonstrates that (apart from the effect of residual twins) the spectral information is equivalent to that of detwinned single crystals for a range of optimum film thicknesses, and this in turn allows to augment the NEXAFS study of YBa 2 Cu 3-x Fe x O y with spectra for corresponding twin-poor thin films. The system Ca 2-x (Sr,La) x RuO 4 is structurally related to the HTSCs; the development of its unoccupied electronic structure with x was investigated in this work, with emphasis on the metal

Paired modes of heterostructure cavities in photonic crystal waveguides with split band edges

DEFF Research Database (Denmark)

Mahmoodian, Sahand; Sukhorukov, Andrey A.; Ha, Sangwoo

2010-01-01

We investigate the modes of double heterostructure cavities where the underlying photonic crystal waveguide has been dispersion engineered to have two band-edges inside the Brillouin zone. By deriving and using a perturbative method, we show that these structures possess two modes. For unapodized...... cavities, the relative detuning of the two modes can be controlled by changing the cavity length, and for particular lengths, a resonant-like effect makes the modes degenerate. For apodized cavities no such resonances exist and the modes are always non-degenerate....

Electronic structure study of wide band gap magnetic semiconductor (La{sub 0.6}Pr{sub 0.4}){sub 0.65}Ca{sub 0.35}MnO{sub 3} nanocrystals in paramagnetic and ferromagnetic phases

Energy Technology Data Exchange (ETDEWEB)

Dwivedi, G. D.; Chou, H.; Yang, K. S.; Jhong, D. J.; Chan, W. L. [Department of Physics, National Sun Yat-sen University, Kaohsiung 80424, Taiwan (China); Joshi, Amish G. [CSIR-National Physical Laboratory, Dr. K. S. Krishnan Road, New Delhi 110012 (India); Kumar, Shiv; Ghosh, A. K. [Department of Physics, Banaras Hindu University, Varanasi 221005 (India); Chatterjee, Sandip, E-mail: schatterji.app@iitbhu.ac.in [Department of Physics, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India)

2016-04-25

X-ray circular magnetic dichroism (XMCD), X-ray photoemission spectroscopy (XPS), and ultraviolet photoemission spectroscopy (UPS) techniques were used to study the electronic structure of nanocrystalline (La{sub 0.6}Pr{sub 0.4}){sub 0.65}Ca{sub 0.35}MnO{sub 3} near Fermi-level. XMCD results indicate that Mn{sup 3+} and Mn{sup 4+} spins are aligned parallel to each other at 20 K. The low M-H hysteresis curve measured at 5 K confirms ferromagnetic ordering in the (La{sub 0.6}Pr{sub 0.4}){sub 0.65}Ca{sub 0.35}MnO{sub 3} system. The low temperature valence band XPS indicates that coupling between Mn3d and O2p is enhanced and the electronic states near Fermi-level have been suppressed below T{sub C}. The valence band UPS also confirms the suppression of electronic states near Fermi-level below Curie temperature. UPS near Fermi-edge shows that the electronic states are almost absent below 0.5 eV (at 300 K) and 1 eV (at 115 K). This absence clearly demonstrates the existence of a wide band-gap in the system since, for hole-doped semiconductors, the Fermi-level resides just above the valence band maximum.

Electronic structure, charge transfer, and intrinsic luminescence of gadolinium oxide nanoparticles: Experiment and theory

Science.gov (United States)

Zatsepin, D. A.; Boukhvalov, D. W.; Zatsepin, A. F.; Kuznetsova, Yu. A.; Mashkovtsev, M. A.; Rychkov, V. N.; Shur, V. Ya.; Esin, A. A.; Kurmaev, E. Z.

2018-04-01

The cubic (c) and monoclinic (m) polymorphs of Gd2O3 were studied using the combined analysis of several materials science techniques - X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and photoluminescence (PL) spectroscopy. Density functional theory (DFT) based calculations for the samples under study were performed as well. The cubic phase of gadolinium oxide (c-Gd2O3) synthesized using a precipitation method exhibits spheroidal-like nanoclusters with well-defined edges assembled from primary nanoparticles with an average size of 50 nm, whereas the monoclinic phase of gadolinium oxide (m-Gd2O3) deposited using explosive pyrolysis has a denser structure compared with natural gadolinia. This phase also has a structure composed of three-dimensional complex agglomerates without clear-edged boundaries that are ∼21 nm in size plus a cubic phase admixture of only 2 at.% composed of primary edge-boundary nanoparticles ∼15 nm in size. These atomic features appear in the electronic structure as different defects ([Gd…Osbnd OH] and [Gd…Osbnd O]) and have dissimilar contributions to the charge-transfer processes among the appropriate electronic states with ambiguous contributions in the Gd 5р - O 2s core-like levels in the valence band structures. The origin of [Gd…Osbnd OH] defects found by XPS was well-supported by PL analysis. The electronic and atomic structures of the synthesized gadolinias calculated using DFT were compared and discussed on the basis of the well-known joint OKT-van der Laan model, and good agreement was established.

Electronic structure of germanium selenide investigated using ultra-violet photo-electron spectroscopy

Science.gov (United States)

Mishra, P.; Lohani, H.; Kundu, A. K.; Patel, R.; Solanki, G. K.; Menon, Krishnakumar S. R.; Sekhar, B. R.

2015-07-01

The valence band electronic structure of GeSe single crystals has been investigated using angle resolved photoemission spectroscopy (ARPES) and x-ray photoelectron spectroscopy. The experimentally observed bands from ARPES, match qualitatively with our LDA-based band structure calculations along the Γ-Z, Γ-Y and Γ-T symmetry directions. The valence band maximum occurs nearly midway along the Γ-Z direction, at a binding energy of -0.5 eV, substantiating the indirect band gap of GeSe. Non-dispersive features associated with surface states and indirect transitions have been observed. The difference in hybridization of Se and Ge 4p orbitals leads to the variation of dispersion along the three symmetry directions. The predominance of the Se 4pz orbitals, evidenced from theoretical calculations, may be the cause for highly dispersive bands along the Γ-T direction. Detailed electronic structure analysis reveals the significance of the cation-anion 4p orbitals hybridization in the valence band dispersion of IV-VI semiconductors. This is the first comprehensive report of the electronic structure of a GeSe single crystal using ARPES in conjugation with theoretical band structure analysis.

Electronic structure of germanium selenide investigated using ultra-violet photo-electron spectroscopy

International Nuclear Information System (INIS)

Mishra, P; Lohani, H; Sekhar, B R; Kundu, A K; Menon, Krishnakumar S R; Patel, R; Solanki, G K

2015-01-01

The valence band electronic structure of GeSe single crystals has been investigated using angle resolved photoemission spectroscopy (ARPES) and x-ray photoelectron spectroscopy. The experimentally observed bands from ARPES, match qualitatively with our LDA-based band structure calculations along the Γ–Z, Γ–Y and Γ–T symmetry directions. The valence band maximum occurs nearly midway along the Γ–Z direction, at a binding energy of −0.5 eV, substantiating the indirect band gap of GeSe. Non-dispersive features associated with surface states and indirect transitions have been observed. The difference in hybridization of Se and Ge 4p orbitals leads to the variation of dispersion along the three symmetry directions. The predominance of the Se 4p z orbitals, evidenced from theoretical calculations, may be the cause for highly dispersive bands along the Γ–T direction. Detailed electronic structure analysis reveals the significance of the cation–anion 4p orbitals hybridization in the valence band dispersion of IV–VI semiconductors. This is the first comprehensive report of the electronic structure of a GeSe single crystal using ARPES in conjugation with theoretical band structure analysis. (paper)

New edge-centered photonic square lattices with flat bands

Science.gov (United States)

Zhang, Da; Zhang, Yiqi; Zhong, Hua; Li, Changbiao; Zhang, Zhaoyang; Zhang, Yanpeng; Belić, Milivoj R.

2017-07-01

We report a new class of edge-centered photonic square lattices with multiple flat bands, and consider in detail two examples: the Lieb-5 and Lieb-7 lattices. In these lattices, there are 5 and 7 sites in the unit cell and in general, the number is restricted to odd integers. The number of flat bands m in the new Lieb lattices is related to the number of sites N in the unit cell by a simple formula m =(N - 1) / 2. The flat bands reported here are independent of the pseudomagnetic field. The properties of lattices with even and odd number of flat bands are different. We consider the localization of light in such Lieb lattices. If the input beam excites the flat-band mode, it will not diffract during propagation, owing to the strong mode localization. In the Lieb-7 lattice, the beam will also oscillate during propagation and still not diffract. The period of oscillation is determined by the energy difference between the two flat bands. This study provides a new platform for investigating light trapping, photonic topological insulators, and pseudospin-mediated vortex generation.

Electronic structure of Ca, Sr, and Ba under pressure.

Science.gov (United States)

Animalu, A. O. E.; Heine, V.; Vasvari, B.

1967-01-01

Electronic band structure calculations phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure

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

Science.gov (United States)

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

2018-05-01

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

Topological edge modes in multilayer graphene systems

KAUST Repository

Ge, Lixin

2015-08-10

Plasmons can be supported on graphene sheets as the Dirac electrons oscillate collectively. A tight-binding model for graphene plasmons is a good description as the field confinement in the normal direction is strong. With this model, the topological properties of plasmonic bands in multilayer graphene systems are investigated. The Zak phases of periodic graphene sheet arrays are obtained for different configurations. Analogous to Su-Schrieffer-Heeger (SSH) model in electronic systems, topological edge plasmon modes emerge when two periodic graphene sheet arrays with different Zak phases are connected. Interestingly, the dispersion of these topological edge modes is the same as that in the monolayer graphene and is invariant as the geometric parameters of the structure such as the separation and period change. These plasmonic edge states in multilayer graphene systems can be further tuned by electrical gating or chemical doping. © 2015 Optical Society of America.

Electron correlations in narrow band systems

International Nuclear Information System (INIS)

Kishore, R.

1983-01-01

The effect of the electron correlations in narrow bands, such as d(f) bands in the transition (rare earth) metals and their compounds and the impurity bands in doped semiconductors is studied. The narrow band systems is described, by the Hubbard Hamiltonian. By proposing a local self-energy for the interacting electron, it is found that the results are exact in both atomic and band limits and reduce to the Hartree Fock results for U/Δ → 0, where U is the intra-atomic Coulomb interaction and Δ is the bandwidth of the noninteracting electrons. For the Lorentzian form of the density of states of the noninteracting electrons, this approximation turns out to be equivalent to the third Hubbard approximation. A simple argument, based on the mean free path obtained from the imaginary part of the self energy, shows how the electron correlations can give rise to a discontinous metal-nonmetal transition as proposed by Mott. The band narrowing and the existence of the satellite below the Fermi energy in Ni, found in photoemission experiments, can also be understood. (Author) [pt

Valence band electronic structure and band alignment of LaAlO{sub 3}/SrTiO{sub 3}(111) heterointerfaces

Energy Technology Data Exchange (ETDEWEB)

Gabel, J.; Scheiderer, P.; Zapf, M.; Schuetz, P.; Sing, M.; Claessen, R. [Physikalisches Institut and Roentgen Center for Complex Material Systems (RCCM), Universitaet Wuerzburg (Germany); Schlueter, C.; Lee, T.L. [Diamond Light Source, Didcot (United Kingdom)

2015-07-01

As in the famous LaAlO{sub 3}(LAO)/SrTiO{sub 3}(STO) (001) a two-dimensional electron system (2DES) also forms at the interface between LAO and STO in (111) orientation. A distinct feature of the (111) interface is its peculiar real space topology. Each bilayer represents a buckled honeycomb lattice similar to graphene which is known theoretically to host various topologically non-trivial states. Bilayer STO in proximity to the interface can be regarded as a three-orbital generalization of graphene with enhanced electron correlations making it a promising candidate for the realization of strongly correlated topological phases. We have investigated the electronic structure of the LAO/STO (111) heterostructure in relation to the oxygen vacancy concentration which we can control by synchrotron light irradiation and oxygen dosing. With hard X-ray photoemission we study the core levels, whereas resonant soft X-ray photoemission is used to probe the interfacial valence band (VB) states. Two VB features are found: a peak at the Fermi level associated with the 2DES and in-gap states at higher binding energies attributed to oxygen vacancies. By varying the oxygen vacancy contribution we can tune the emergence of the VB states and engineer the interfacial band alignment.

Application of mid-infrared free-electron laser tuned to amide bands for dissociation of aggregate structure of protein.

Science.gov (United States)

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.

Design of an X-band accelerating structure using a newly developed structural optimization procedure

Energy Technology Data Exchange (ETDEWEB)

Huang, Xiaoxia [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Fang, Wencheng; Gu, Qiang [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Zhao, Zhentang, E-mail: zhaozhentang@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); University of Chinese Academy of Sciences, Beijing 100049 (China)

2017-05-11

An X-band high gradient accelerating structure is a challenging technology for implementation in advanced electron linear accelerator facilities. The present work discusses the design of an X-band accelerating structure for dedicated application to a compact hard X-ray free electron laser facility at the Shanghai Institute of Applied Physics, and numerous design optimizations are conducted with consideration for radio frequency (RF) breakdown, RF efficiency, short-range wakefields, and dipole/quadrupole field modes, to ensure good beam quality and a high accelerating gradient. The designed X-band accelerating structure is a constant gradient structure with a 4π/5 operating mode and input and output dual-feed couplers in a racetrack shape. The design process employs a newly developed effective optimization procedure for optimization of the X-band accelerating structure. In addition, the specific design of couplers providing high beam quality by eliminating dipole field components and reducing quadrupole field components is discussed in detail.

Imaging edges of nanostructured graphene

DEFF Research Database (Denmark)

Kling, Jens; Cagliani, Alberto; Booth, T. J.

Graphene, as the forefather of 2D-materials, attracts much attention due to its extraordinary properties like transparency, flexibility and outstanding high conductivity, together with a thickness of only one atom. However, graphene also possesses no band gap, which makes it unsuitable for many...... electronic applications like transistors. It has been shown theoretically that by nanostructuring pristine graphene, e.g. with regular holes, the electronic properties can be tuned and a band gap introduced. The size, distance and edge termination of these “defects” influence the adaptability....... Such nanostructuring can be done experimentally, but especially characterization at atomic level is a huge challenge. High-resolution TEM (HRTEM) is used to characterize the atomic structure of graphene. We optimized the imaging conditions used for the FEI Titan ETEM. To reduce the knock-on damage of the carbon atoms...

Structural disorder and electronic hybridization in NicMg1-cO solid solutions probed by XANES at the oxygen K edge

International Nuclear Information System (INIS)

Chen Dongliang; Zhong Jun; Chu Wangsheng; Wu Ziyu; Kuzmin, Alexei; Mironova-Ulmane, Nina; Marcelli, Augusto

2007-01-01

A series of Ni c Mg 1-c O solid solutions has been studied for the first time looking at the structural disorder by means of x-ray absorption near-edge-structure (XANES) spectroscopy at the oxygen K edge. The experimental XANES signals were analysed within the full multiple scattering formalism and were interpreted taking into account clusters of up to 15 coordination shells around an absorbing oxygen atom. The substitution of nickel atoms by magnesium atoms results in a dramatic decrease of the empty density of states in the conduction band close to the Fermi level due to an exchange of the 3d(Ni)-2p(O) interaction with 3p(Mg)-2p(O). Besides, a simultaneous small decrease of the 3d(Ni)-2p(O) hybridization is also induced by the lattice expansion, determined by the difference in ionic radii between nickel and magnesium ions

Even–odd effect on the edge states for zigzag phosphorene nanoribbons under a perpendicular electric field

International Nuclear Information System (INIS)

Zhou, Benliang; Zhou, Guanghui; Zhou, Benhu; Zhou, Xiaoying

2017-01-01

We study the variation of electronic property for zigzag-edge phosphorene nanoribbons (ZPNRs) under a perpendicular electric field (PEF). Using the tight-binding Hamiltonian combined with the surface lattice Green’s function (GF) approach, we show that the response of edge states to PEF for a N -ZPNR with even- or odd- N (number of zigzag chains) is qualitatively different. The field opens a gap between two edge bands near the Fermi energy for even- N ribbons, but for odd- N ones where the two edge bands are always nearly degenerated. This difference is originally from that the Stark-effect-induced energies at the upper and lower edges for even- and odd- N ZPNRs are different due to the peculiar lattice structure of phosphorene. In consequence, the electronic densities are more localized at the edges driven by the field for even- N ZPNRs but not for odd- N ones. This even–odd effect is also reflected in conductance, which indicates that the odd- N ZPNRs may be more suitable for the usage of field-effect transistor. (paper)

Electronic structure of polycrystalline cadmium dichloride studied by X-ray spectroscopies and ab initio calculations

International Nuclear Information System (INIS)

Demchenko, I.N.; Chernyshova, M.; Stolte, W.C.; Speaks, D.T.; Derkachova, A.

2012-01-01

The electronic structure of cadmium dichloride has been studied by X-ray absorption near edge structure (XANES) and, for the first time, by resonant inelastic X-ray scattering (RIXS) at the Cl K edge. Good agreement was obtained between the non-resonant X-ray emission (XES) along with XANES experimental spectra and the calculated Cl 3p local partial density of states (DOS). The calculations were performed using the full-potential linearized-augmented-plane-wave with the local orbitals (FP-(L)APW l o) method utilized in the WIEN2k code. It was shown that the position of the RIXS band in CdCl 2 follows a linear dispersion according to the Raman–Stokes law if the excitation energy is tuned below the absorption threshold. The situation changes for core excitation above the photoabsorption threshold where the dispersion relation is split into two branches. The position of the resonant contribution does not depend on the excitation energy, while the excitonic sideband follows the Raman–Stoke law. Combined XANES and RIXS measurements compared to calculated band structure allowed us to determine the direct band gap of CdCl 2 to be at 5.7 ± 0.05 eV. -- Highlights: ► XANES at the K edge of Cl and related emission KV band interpreted within the ab initio DFT formalism. ► Two dominant contributions observed in RIXS data: the resonant and the excitonic ones. ► The dispersion relation below the absorption threshold follows Raman–Stokes law. ► Dispersion above the threshold splits into two qualitatively different relations. ► Overlapping of XAS spectrum with RIXS one makes possible to estimate direct band gap value to be 5.7 eV.

Electronic and atomic structures of Ti1-xAlxN thin films related to their damage behavior

International Nuclear Information System (INIS)

Tuilier, M.-H.; Pac, M.-J.; Girleanu, M.; Covarel, G.; Arnold, G.; Louis, P.; Rousselot, C.; Flank, A.-M.

2008-01-01

Ti and Al K-edge x-ray absorption spectroscopy is used to investigate the electronic structure of Ti 1-x Al x N thin films deposited by reactive magnetron sputtering. The experimental near edge spectra of TiN and AlN are interpreted in the light of unoccupied density of state band structure calculations. The comparison of the structural parameters derived from x-ray absorption fine structure and x-ray diffraction reveals segregation between Al-rich and Ti-rich domains within the Ti 1-x Al x N films. Whereas x-ray diffraction probes only the crystallized domains, the structural information derived from extended x-ray absorption fine structure analysis turns on both crystalline and grain boundaries. The results are discussed by considering the damage behavior of the films depending on the composition

Emission bands of phosphorus and calculation of band structure of rare earth phosphides

International Nuclear Information System (INIS)

Al'perovich, G.I.; Gusatinskij, A.N.; Geguzin, I.I.; Blokhin, M.A.; Torbov, V.I.; Chukalin, V.I.; AN SSSR, Moscow. Inst. Novykh Khimicheskikh Problem)

1977-01-01

The method of x-ray emission spectroscopy has been used to investigate the electronic structure of monophosphides of rare-earth metals (REM). The fluorescence K bands of phosphorus have been obtained in LaP, PrP, SmP, GdP, TbP, DyP, HoP, ErP, TmP, YbP, and LuP and also the Lsub(2,3) bands of phosphorus in ErP, TmP, YbP, and LuP. Using the Green function technique involving the muffin-tin potential, the energy spectrum for ErP has been calculated in the single-electron approximation. The hystogram of electronic state distribution N(E) is compared with the experimental K and Lsub(2,3) bands of phosphorus in ErP. The agreement between the main details of N(E) and that of x-ray spectra allows to state that the model used provides a good description of the electron density distribution in crystals of REM monophosphides. In accordance with the character of the N(E) distribution the compounds under study are classified as semimetals or semiconductors with a very narrow forbidden band

Edge-Corrected Mean-Field Hubbard Model: Principle and Applications in 2D Materials

Directory of Open Access Journals (Sweden)

Xi Zhang

2017-05-01

Full Text Available This work reviews the current progress of tight-binding methods and the recent edge-modified mean-field Hubbard model. Undercoordinated atoms (atoms not fully coordinated exist at a high rate in nanomaterials with their impact overlooked. A quantum theory was proposed to calculate electronic structure of nanomaterials by incorporating bond order-length-strength (BOLS correlation to mean-field Hubbard model, i.e., BOLS-HM. Consistency between the BOLS-HM calculation and density functional theory (DFT calculation on 2D materials verified that (i bond contractions and potential well depression occur at the edge of graphene, phosphorene, and antimonene nanoribbons; (ii the physical origin of the band gap opening of graphene, phosphorene, and antimonene nanoribbons lays in the enhancement of edge potentials and hopping integrals due to the shorter and stronger bonds between undercoordinated atoms; (iii the band gap of 2D material nanoribbons expand as the width decreases due to the increasing under-coordination effects of edges which modulates the conductive behaviors; and (iv non-bond electrons at the edges and atomic vacancies of 2D material accompanied with the broken bond contribute to the Dirac-Fermi polaron (DFP with a local magnetic moment.

FDTD method for computing the off-plane band structure in a two-dimensional photonic crystal consisting of nearly free-electron metals

Energy Technology Data Exchange (ETDEWEB)

Xiao Sanshui; He Sailing

2002-12-01

An FDTD numerical method for computing the off-plane band structure of a two-dimensional photonic crystal consisting of nearly free-electron metals is presented. The method requires only a two-dimensional discretization mesh for a given off-plane wave number k{sub z} although the off-plane propagation is a three-dimensional problem. The off-plane band structures of a square lattice of metallic rods with the high-frequency metallic model in the air are studied, and a complete band gap for some nonzero off-plane wave number k{sub z} is founded.

FDTD method for computing the off-plane band structure in a two-dimensional photonic crystal consisting of nearly free-electron metals

International Nuclear Information System (INIS)

Xiao Sanshui; He Sailing

2002-01-01

An FDTD numerical method for computing the off-plane band structure of a two-dimensional photonic crystal consisting of nearly free-electron metals is presented. The method requires only a two-dimensional discretization mesh for a given off-plane wave number k z although the off-plane propagation is a three-dimensional problem. The off-plane band structures of a square lattice of metallic rods with the high-frequency metallic model in the air are studied, and a complete band gap for some nonzero off-plane wave number k z is founded

Robust band gap and half-metallicity in graphene with triangular perforations

Science.gov (United States)

Gregersen, Søren Schou; Power, Stephen R.; Jauho, Antti-Pekka

2016-06-01

Ideal graphene antidot lattices are predicted to show promising band gap behavior (i.e., EG≃500 meV) under carefully specified conditions. However, for the structures studied so far this behavior is critically dependent on superlattice geometry and is not robust against experimentally realistic disorders. Here we study a rectangular array of triangular antidots with zigzag edge geometries and show that their band gap behavior qualitatively differs from the standard behavior which is exhibited, e.g., by rectangular arrays of armchair-edged triangles. In the spin unpolarized case, zigzag-edged antidots give rise to large band gaps compared to armchair-edged antidots, irrespective of the rules which govern the existence of gaps in armchair-edged antidot lattices. In addition the zigzag-edged antidots appear more robust than armchair-edged antidots in the presence of geometrical disorder. The inclusion of spin polarization within a mean-field Hubbard approach gives rise to a large overall magnetic moment at each antidot due to the sublattice imbalance imposed by the triangular geometry. Half-metallic behavior arises from the formation of spin-split dispersive states near the Fermi energy, reducing the band gaps compared to the unpolarized case. This behavior is also found to be robust in the presence of disorder. Our results highlight the possibilities of using triangular perforations in graphene to open electronic band gaps in systems with experimentally realistic levels of disorder, and furthermore, of exploiting the strong spin dependence of the system for spintronic applications.

Atomic and electronic structures of an extremely fragile liquid.

Science.gov (United States)

Kohara, Shinji; Akola, Jaakko; Patrikeev, Leonid; Ropo, Matti; Ohara, Koji; Itou, Masayoshi; Fujiwara, Akihiko; Yahiro, Jumpei; Okada, Junpei T; Ishikawa, Takehiko; Mizuno, Akitoshi; Masuno, Atsunobu; Watanabe, Yasuhiro; Usuki, Takeshi

2014-12-18

The structure of high-temperature liquids is an important topic for understanding the fragility of liquids. Here we report the structure of a high-temperature non-glass-forming oxide liquid, ZrO2, at an atomistic and electronic level. The Bhatia-Thornton number-number structure factor of ZrO2 does not show a first sharp diffraction peak. The atomic structure comprises ZrO5, ZrO6 and ZrO7 polyhedra with a significant contribution of edge sharing of oxygen in addition to corner sharing. The variety of large oxygen coordination and polyhedral connections with short Zr-O bond lifetimes, induced by the relatively large ionic radius of zirconium, disturbs the evolution of intermediate-range ordering, which leads to a reduced electronic band gap and increased delocalization in the ionic Zr-O bonding. The details of the chemical bonding explain the extremely low viscosity of the liquid and the absence of a first sharp diffraction peak, and indicate that liquid ZrO2 is an extremely fragile liquid.

Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

International Nuclear Information System (INIS)

Zhang, Yubo; Zhang, Jiawei; Wang, Youwei; Gao, Weiwei; Abtew, Tesfaye A.; Zhang, Peihong; Zhang, Wenqing

2013-01-01

Diamond-like Cu-based multinary semiconductors are a rich family of materials that hold promise in a wide range of applications. Unfortunately, accurate theoretical understanding of the electronic properties of these materials is hindered by the involvement of Cu d electrons. Density functional theory (DFT) based calculations using the local density approximation or generalized gradient approximation often give qualitative wrong electronic properties of these materials, especially for narrow-gap systems. The modified Becke-Johnson (mBJ) method has been shown to be a promising alternative to more elaborate theory such as the GW approximation for fast materials screening and predictions. However, straightforward applications of the mBJ method to these materials still encounter significant difficulties because of the insufficient treatment of the localized d electrons. We show that combining the promise of mBJ potential and the spirit of the well-established DFT + U method leads to a much improved description of the electronic structures, including the most challenging narrow-gap systems. A survey of the band gaps of about 20 Cu-based semiconductors calculated using the mBJ + U method shows that the results agree with reliable values to within ±0.2 eV

Optical constants and band edge of amorphous zinc oxide thin films

International Nuclear Information System (INIS)

Khoshman, Jebreel M.; Kordesch, Martin E.

2007-01-01

The optical characteristics of amorphous zinc oxide (a-ZnO) thin films grown by radio frequency reactive magnetron sputtering on various substrates at temperature -8 -0.32, respectively. The band edge of the films on Si (100) and quartz has been determined by spectroscopic ellipsometry (3.39 ± 0.05 eV) and spectrophotometric (3.35 ± 0.05 eV) methods, respectively. From the angle dependence of the p-polarized reflectivity we deduce a Brewster angle of 60.5 deg. Measurement of the polarized optical properties shows a high transmissivity (81%-99%) and low absorptivity (< 5%) in the visible and near infrared regions at different angles of incidence. Also, we found that there was a higher absorptivity for wavelength < 370 nm. This wavelength, ∼ 370 nm, therefore indicated that the band edge for a-ZnO thin films is about 3.35 eV

Band structural properties of MoS2 (molybdenite)

International Nuclear Information System (INIS)

Gupta, V.P.

1980-01-01

Semiconductivity and superconductivity in MoS 2 (molybdenite) can be understood in terms of the band structure of MoS 2 . The band structural properties of MoS 2 are presented here. The energy dependence of nsub(eff) and epsilon(infinity)sub(eff) is investigated. Using calculated values of nsub(eff) and epsilon(infinity)sub(eff), the Penn gap has been determined. The value thus obtained is shown to be in good agreement with the reflectivity data and also with the value obtained from the band structure. The Ravindra and Srivastava formula has been shown to give values for the isobaric temperature gradient of Esub(G)[(deltaEsub(G)/deltaT)sub(P)], which are in agreement with the experimental data, and the contribution to (deltaEsub(G)/deltaT)sub(P) due to the electron lattice interaction has been evaluated. In addition, the electronic polarizability has been calculated using a modified Lorentz-Lorenz relation. (author)

Band structures of 4f and 5f materials studied by angle-resolved photoelectron spectroscopy.

Science.gov (United States)

Fujimori, Shin-ichi

2016-04-20

Recent remarkable progress in angle-resolved photoelectron spectroscopy (ARPES) has enabled the direct observation of the band structures of 4f and 5f materials. In particular, ARPES with various light sources such as lasers (hν ~ 7 eV) or high-energy synchrotron radiations (hν >/~ 400 eV) has shed light on the bulk band structures of strongly correlated materials with energy scales of a few millielectronvolts to several electronvolts. The purpose of this paper is to summarize the behaviors of 4f and 5f band structures of various rare-earth and actinide materials observed by modern ARPES techniques, and understand how they can be described using various theoretical frameworks. For 4f-electron materials, ARPES studies of CeMIn5(M = Rh, Ir, and Co) and YbRh2Si2 with various incident photon energies are summarized. We demonstrate that their 4f electronic structures are essentially described within the framework of the periodic Anderson model, and that the band-structure calculation based on the local density approximation cannot explain their low-energy electronic structures. Meanwhile, electronic structures of 5f materials exhibit wide varieties ranging from itinerant to localized states. For itinerant U5f compounds such as UFeGa5, their electronic structures can be well-described by the band-structure calculation assuming that all U5f electrons are itinerant. In contrast, the band structures of localized U5f compounds such as UPd3 and UO2 are essentially explained by the localized model that treats U5f electrons as localized core states. In regards to heavy fermion U-based compounds such as the hidden-order compound URu2Si2, their electronic structures exhibit complex behaviors. Their overall band structures are generally well-explained by the band-structure calculation, whereas the states in the vicinity of EF show some deviations due to electron correlation effects. Furthermore, the electronic structures of URu2Si2 in the paramagnetic and hidden-order phases are

Enhancement of Spontaneous Erbium Emission near the Photonic Band Edge of Distributed Bragg Reflectors Based on a-Si:H/a-SiOx:H

International Nuclear Information System (INIS)

Medvedev, A.V.; Feoktistov, N.A.; Pevtsov, A.B.; Golubev, V.G.

2005-01-01

Results obtained in an experimental study of spontaneous emission from erbium ions in a spectral range corresponding to the lower photonic band edge of distributed Bragg reflectors (1D photonic crystals) are presented. The photonic crystals were constituted of alternating quarter-wave a-Si:H and a-SiO x :H layers grown by PECVD. Erbium was introduced into the a-Si:H layers by magnetron sputtering of an erbium target in the course of structure growth. The change observed in the intensity of spontaneous emission is due to the nonmonotonic behavior of the density of optical modes near the photonic band edge

Characterization of the electronic structure of C50Cl10 by means of soft x-ray spectroscopies

International Nuclear Information System (INIS)

Brena, Barbara; Luo Yi

2005-01-01

The electronic structure of the last synthesized fullerene molecule, the C 50 Cl 10 , has been characterized by theoretical simulation of x-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and near-edge x-ray-absorption fine structure. All the calculations were performed at the gradient-corrected and hybrid density-functional theory levels. The combination of these techniques provides detailed information about the valence band and the unoccupied molecular orbitals, as well as about the carbon core orbitals

Enhanced electroabsorption in strained-layer InxGa1-xAs-InP quantum wells via absorption edge merging

International Nuclear Information System (INIS)

Gomatam, B.N.; Anderson, N.G.

1990-01-01

Optoelectronic modulators are useful for optical communications, optical computing and other applications which require the electronic control of guided light. Considerable research has recently been devoted to multiple quantum well (MQW) modulators which use an electroabsorption effect unique to quantum wells: the quantum confined Stark effect (QCSE). Voltage controlled optical modulation can be achieved by Stark-shifting the absorption edge above and below the incident photon energy. This paper reports that, to obtain increased optical on-off ratios at decreased drive voltages, the authors are investigating a novel approach which exploits characteristics of MQWs under biaxial tension. The light hole band edge lies at a higher energy than the heavy hole band edge in these structures, which is opposite the case for unstrained or biaxially compressed structures. Since the absorption edge associated with the heavy holes decreases more rapidly with applied field than that for the light holes, merging of the two edges can be expected at some value of the applied field. This effect here called absorption edge merging (AEM), can be expected to give rise to a significant improvement in modulator design. We have theoretically investigated the AEM effect in In x Ga 1-x As/InP quantum well structures with x x Ga 1-x As quantum wells are under tension in such structures, hence the required light hole up band configuration can be achieved

Optofluidic tuning of photonic crystal band edge lasers

DEFF Research Database (Denmark)

Bernal, Felipe; Christiansen, Mads Brøkner; Gersborg-Hansen, Morten

2007-01-01

We demonstrate optofluidic tuning of polymer photonic crystal band edge lasers with an imposed rectangular symmetry. The emission wavelength depends on both lattice constant and cladding refractive index. The emission wavelength is shown to change 1 nm with a cladding refractive index change of 10......−2. The rectangular symmetry modification alters the emission characteristics of the devices and the relative emission intensities along the symmetry axes depend on cladding refractive index, suggesting a sensor concept based on detection of intensity rather than wavelength....

Electronic structure and electron dynamics at Si(100)

Energy Technology Data Exchange (ETDEWEB)

Weinelt, M. [Universitaet Erlangen-Nuernberg, Lehrstuhl fuer Festkoerperphysik, Erlangen (Germany); Max-Born-Institut, Berlin (Germany); Kutschera, M.; Schmidt, R.; Orth, C.; Fauster, T. [Universitaet Erlangen-Nuernberg, Lehrstuhl fuer Festkoerperphysik, Erlangen (Germany); Rohlfing, M. [International University Bremen, School of Engineering and Science, P.O. Box 750 561, Bremen (Germany)

2005-02-01

The electronic structure and electron dynamics at a Si(100) surface is studied by two-photon photoemission (2PPE). At 90 K the occupied D{sub up} dangling-bond state is located 150{+-}50 meV below the valence-band maximum (VBM) at the center of the surface Brillouin zone anti {gamma} and exhibits an effective hole mass of (0.5{+-}0.15)m{sub e}. The unoccupied D{sub down} band has a local minimum at anti {gamma} at 650{+-}50 meV above the VBM and shows strong dispersion along the dimer rows of the c(4 x 2) reconstructed surface. At 300 K the D{sub down} position shifts comparable to the Si conduction-band minimum by 40 meV to lower energies but the dispersion of the dangling-bond states is independent of temperature. The surface band bending for p-doped silicon is less than 30 meV, while acceptor-type defects cause significant and preparation-dependent band bending on n-doped samples. 2PPE spectra of Si(100) are dominated by interband transitions between the occupied and unoccupied surface states and emission out of transiently and permanently charged surface defects. Including electron-hole interaction in many-body calculations of the quasi-particle band structure leads us to assign a dangling-bond split-off state to a quasi-one-dimensional surface exciton with a binding energy of 130 meV. Electrons resonantly excited to the unoccupied D{sub down} dangling-bond band with an excess energy of about 350 meV need 1.5{+-}0.2 ps to scatter via phonon emission to the band bottom at anti {gamma} and relax within 5 ps with an excited hole in the occupied surface band to form an exciton living for nanoseconds. (orig.)

Electronic structure of nanoparticles of substoichometric hexagonal tungsten oxides

International Nuclear Information System (INIS)

Khyzhun, O Y; Solonin, Y M

2007-01-01

X-ray photoelectron spectroscopy (XPS), X-ray emission spectroscopy (XES) and X-ray absorption spectroscopy (XAS) methods were used to study the electronic structure of hexagonal h-WO 3 and h-WO 2.8 nanoparticles. For comparison, nanopowder substoichiometric monoclinic tungsten oxides with close content of oxygen atoms, namely m-WO 3 and m-WO 2.77 compounds, were also investigated. For the mentioned oxides, XPS valence-band and corelevel spectra, XES O Kα bands and XAS W L III and O 1s edges were derived. The XPS valence-band spectra and O Kα emission bands in the mentioned hexagonal and monoclinic tungsten oxides were compared on a common energy scale. Both the O Kα bands and XPS valence-band spectra broaden somewhat in the sequences h-WO 3 → h-WO 2.8 and m-WO 3 → m-WO 2.77 , with the half-widths of the spectra being somewhat higher for the hexagonal oxides as compared with those for the monoclinic compounds. The effective positive charge state of tungsten atoms in h-WO 2.8 is very close to that in m-WO 2.77 , but the negative charge states of oxygen atoms are close to each other for all the tungsten oxides under consideration

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

Science.gov (United States)

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

2018-04-01

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

Asymmetrical edges induced strong current-polarization in embedded graphene nanoribbons

Science.gov (United States)

Li, Kuanhong; Zhang, Xiang-Hua

2018-05-01

We investigate the electronic structures and transport properties of the embedded zigzag graphene nanoribbon (E-ZGNR) in hexagonal boron nitride trenches, which are achievable in recent experiments. Our first principles results show that the E-ZGNR has a significant enhanced conductivity relative to common ZGNRs due to the existence of asymmetrical edge structures. Moreover, only one spin-orientation electrons possess a widely opened band gap at the magnetic ground state with anti-ferromagnetic configuration, resulting in a full current-polarization at low bias region. Our findings indicate that the state-of-the-art embedding technology is quite useful for tuning the electronic structure of ZGNR and building possible spin injection and spin filter devices in spintronics.

Photo field emission spectroscopy of the tantalum band structure

International Nuclear Information System (INIS)

Kleint, Ch.; Radon, T.

1978-01-01

Photo field emission (PFE) currents of clean and barium covered tantalum tips have been measured with single lines of the mercury arc spectrum and phase-sensitive detection. Field strength and work function were determined from Fowler-Nordheim plots of the FE currents. Shoulders in the PFE current-voltage characteristics could be correlated to transitions in the band structure of tantalum according to a recently proposed two-step PFE model. A comparison with the relativistic calculations of Mattheiss and the nonrelativistic bands of Petroff and Viswanathan shows that Mattheiss' bands are more appropriate. Beside direct transitions several nondirect transitions from the different features composing the upper two density of states maxima below the Fermi edge of tantalum have been found. (Auth.)

Alignment of the dye's molecular levels with the TiO2 band edges in dye-sensitized solar cells: a DFT-TDDFT study

International Nuclear Information System (INIS)

De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella

2008-01-01

We present a theoretical study of the lineup of the LUMO of Ru(II)-polypyridyl (N3 and N719) molecular dyes with the conduction band edge of a TiO 2 anatase nanoparticle. We use density functional theory (DFT) and the Car-Parrinello scheme for efficient optimization of the dye-nanoparticle systems, followed by hybrid B3LYP functional calculations of the electronic structure and time-dependent DFT (TDDFT) determination of the lowest vertical excitation energies. The electronic structure and TDDFT calculations are performed in water solution, using a continuum model. Various approximate procedures to compute the excited state oxidation potential of dye sensitizers are discussed. Our calculations show that the level alignment for the interacting nanoparticle-sensitizer system is very similar, within about 0.1 eV, to that for the separated TiO 2 and dye. The excellent agreement of our results with available experimental data indicates that the approach of this work could be used as an efficient predictive tool to help the optimization of dye-sensitized solar cells.

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

Science.gov (United States)

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

2018-01-01

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

Influence of Sc doping concentration on electronic structure and optical properties of ZnO

International Nuclear Information System (INIS)

Wu Yuxi; Zhang Hao; Han Long; Qu Licheng; Gu Shulin; Li Teng

2011-01-01

In this paper, we adopt the density functional theory (DFT) plane wave pseudopotential method to study the crystal structure, electronic structure and optical property for the different concentrations of Sc doped ZnO system. We optimize the structure of Sc and get the basis of numerical simulation. The results show that with the adoption of Sc, the lattice constants of the system increase gradually, the energy of the system becomes larger, the Fermi level enters into the conduction band, the system shows Metallic gradually and the band gap becomes wider. On the other hand, certain changes of the optical properties of doped ZnO have taken place, i. e., a new absorption peak happens in ZnO absorption spectrum and the blue shift of absorption edge with the new peak occurs in the imagery part of dielectric function. (authors)

Quantitative results near the band edges of disordered systems

International Nuclear Information System (INIS)

Economou, E.N.; Soukoulis, C.M.; Cohen, M.H.; Zdetsis, A.D.

1985-01-01

By combining the coherent-potential approximation, the potential-well analogy, and theories for the near tail in the density of states, we obtain, for the first time, explicitly quantitative results for the various quantities of interest near the band edges of disordered systems. These results exhibit a certain universality and can be expressed in terms of simple analytic functions, provided that disorder is not larger than about (1/5) of the bandwidth

Electronic structure studies of fullerites and fullerides

International Nuclear Information System (INIS)

Merkel, M.; Sohmen, E.; Masaki, A.; Romberg, H.; Alexander, M.; Knupfer, M.; Golden, M.S.; Adelmann, P.; Renker, B.; Fink, J.

1993-01-01

The electronic structure of fullerites and fullerides has been investigated by high-resolution photoemission and by high-energy electron energy-loss spectroscopy in transmission. Information on the occupied Π and σ bands, on the unoccupied Π * and σ * bands, and on the joint density of states has been obtained. In particular, we report on the changes of the electronic structure of fullerides as a function of dopant concentration. (orig.)

The electronic structure of core states under extreme compressions

International Nuclear Information System (INIS)

Straub, G.K.

1992-01-01

At normal density and for modest compressions, the electronic structure of a metal can be accurately described by treating the conduction electrons and their interactions with the usual methods of band theory. The core electrons remain essentially the same as for an isolated free atom and do not participate in the bonding forces responsible for creating a condensed phase. As the density increases, the core electrons begin to ''see'' one another as the overlap of the tails of wave functions can no longer be neglected. The electronic structure of the core electrons is responsible for an effective repulsive interaction that eventually becomes free-electron-like at very high compressions. The electronic structure of the interacting core electrons may be treated in a simple manner using the Atomic Surface Method (ASM). The ASM is a first-principles treatment of the electronic structure involving a rigorous integration of the Schroedinger equation within the atomic-sphere approximation. Solid phase wave functions are constructed from isolated atom wave functions and the band width W l and the center of gravity of the band C l are obtained from simple formulas. The ASM can also utilize analytic forms of the atomic wave functions and thus provide direct functional dependence of various aspects of the electronic structure. Of particular use in understanding the behavior of the core electrons, the ASM provides the ability to analytically determine the density dependence of the band widths and positions. The process whereby core states interact with one another is best viewed as the formation of narrow electron bands formed from atomic states. As the core-core overlap increases, the bands increase in width and mean energy. In Sec.3 this picture is further developed and from the ASM one obtains the analytic dependence on density of the relative motion of the different bands. Also in Sec. 3 is a discussion of the transition to free electron bands

Electronic Band Structure of Helical Polyisocyanides.

Science.gov (United States)

Champagne, Benoît; Liégeois, Vincent; Fripiat, Joseph G; Harris, Frank E

2017-10-19

Restricted Hartree-Fock computations are reported for a methyl isocyanide polymer (repeating unit -C═N-CH 3 ), whose most stable conformation is expected to be a helical chain. The computations used a standard contracted Gaussian orbital set at the computational levels STO-3G, 3-21G, 6-31G, and 6-31G**, and studies were made for two line-group configurations motivated by earlier work and by studies of space-filling molecular models: (1) A structure of line-group symmetry L9 5 , containing a 9-fold screw axis with atoms displaced in the axial direction by 5/9 times the lattice constant, and (2) a structure of symmetry L4 1 that had been proposed, containing a 4-fold screw axis with translation by 1/4 of the lattice constant. Full use of the line-group symmetry was employed to cause most of the computational complexity to depend only on the size of the asymmetric repeating unit. Data reported include computed bond properties, atomic charge distribution, longitudinal polarizability, band structure, and the convoluted density of states. Most features of the description were found to be insensitive to the level of computational approximation. The work also illustrates the importance of exploiting line-group symmetry to extend the range of polymer structural problems that can be treated computationally.

Band-Structure of Thallium by the LMTO Method

DEFF Research Database (Denmark)

Holtham, P. M.; Jan, J. P.; Skriver, Hans Lomholt

1977-01-01

by an energy gap. The 6d and 7s bands were found to be far above the Fermi level and the 5d states were found to be far below it. Fermi surface properties and the electronic specific heat are computed and compared with experiment. The joint density of states has also been computed and is in reasonable...... and p bands for the HCP structure. Energy bands have been evaluated both with and without spin-orbit coupling which is particularly large in thallium. Energy bands close to the Fermi level were found to be mainly 6p like in character. The 6s states lay below the 6p bands and were separated from them......The relativistic band structure of thallium has been calculated using the linear muffin-tin orbital (LMTO) method. The positions and extents of the bands were found to follow the Wigner-Seitz rule approximately, and the origin of the dispersion of the bands was established from the canonical s...

High-resolution Al L2,3-edge x-ray absorption near edge structure spectra of Al-containing crystals and glasses: coordination number and bonding information from edge components

International Nuclear Information System (INIS)

Weigel, C; Calas, G; Cormier, L; Galoisy, L; Henderson, G S

2008-01-01

High-resolution Al L 2,3 -edge x-ray absorption near edge structure (XANES) spectra have been measured in selected materials containing aluminium in 4-, 5- and 6-coordination. A shift of 1.5 eV is observed between the onset of [4] Al and [6] Al L 2,3 -edge XANES, in agreement with the magnitude of the shift observed at the Al K-edge. The differences in the position and shape of low-energy components of Al L 2,3 -edge XANES spectra provide a unique fingerprint of the geometry of the Al site and of the nature of Al-O chemical bond. The high resolution allows the calculation of electronic parameters such as the spin-orbit coupling and exchange energy using intermediate coupling theory. The electron-hole exchange energy decreases in tetrahedral as compared to octahedral symmetry, in relation with the increased screening of the core hole in the former. Al L 2,3 -edge XANES spectra confirm a major structural difference between glassy and crystalline NaAlSi 2 O 6 , with Al in 4- and 6-coordination, respectively, Al coordination remaining unchanged in NaAl 1-x Fe x Si 2 O 6 glasses, as Fe is substituted for Al

Lithium-modulated conduction band edge shifts and charge-transfer dynamics in dye-sensitized solar cells based on a dicyanamide ionic liquid.

Science.gov (United States)

Bai, Yu; Zhang, Jing; Wang, Yinghui; Zhang, Min; Wang, Peng

2011-04-19

Lithium ions are known for their potent function in modulating the energy alignment at the oxide semiconductor/dye/electrolyte interface in dye-sensitized solar cells (DSCs), offering the opportunity to control the associated multichannel charge-transfer dynamics. Herein, by optimizing the lithium iodide content in 1-ethyl-3-methylimidazolium dicyanamide-based ionic liquid electrolytes, we present a solvent-free DSC displaying an impressive 8.4% efficiency at 100 mW cm(-2) AM1.5G conditions. We further scrutinize the origins of evident impacts of lithium ions upon current density-voltage characteristics as well as photocurrent action spectra of DSCs based thereon. It is found that, along with a gradual increase of the lithium content in ionic liquid electrolytes, a consecutive diminishment of the open-circuit photovoltage arises, primarily owing to a noticeable downward movement of the titania conduction band edge. The conduction band edge displacement away from vacuum also assists the formation of a more favorable energy offset at the titania/dye interface, and thereby leads to a faster electron injection rate and a higher exciton dissociation yield as implied by transient emission measurements. We also notice that the adverse influence of the titania conduction band edge downward shift arising from lithium addition upon photovoltage is partly compensated by a concomitant suppression of the triiodide involving interfacial charge recombination. © 2011 American Chemical Society

Hubbard-U band-structure methods

DEFF Research Database (Denmark)

Albers, R.C.; Christensen, Niels Egede; Svane, Axel

2009-01-01

The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local-density approximation band-structure Hamiltonian. The Hubbard term is then determined either at the mean-field level or with sophisticated many......-body techniques such as using dynamical mean-field theory. We review the physics underlying these approaches and discuss their strengths and weaknesses in terms of the larger issues of electronic structure that they involve. In particular, we argue that the common assumptions made to justify such calculations...

Wakefield Band Partitioning in LINAC Structures

International Nuclear Information System (INIS)

Jones, Roger M

2003-01-01

In the NLC project multiple bunches of electrons and positrons will be accelerated initially to a centre of mass of 500 GeV and later to 1 TeV or more. In the process of accelerating 192 bunches within a pulse train, wakefields are excited which kick the trailing bunches off axis and can cause luminosity dilution and BBU (Beam Break Up). Several structures to damp the wakefield have been designed and tested at SLAC and KEK and these have been found to successfully damp the wakefield [1]. However, these 2π/3 structures suffered from electrical breakdown and this has prompted us to explore lower group velocity structures operating at higher fundamental mode phase advances. The wakefield partitioning amongst the bands has been found to change markedly with increased phase advance. Here we report on general trends in the kick factor and associated wakefield band partitioning in dipole bands as a function of phase advance of the synchronous mode in linacs. These results are applicable to both TW (travelling wave) and SW (standing wave) structures

Near band edge emission characteristics of sputtered nano-crystalline ZnO films

International Nuclear Information System (INIS)

Kunj, Saurabh; Sreenivas, K.

2016-01-01

Sputtered zinc oxide (ZnO) thin films deposited on unheated glass substrate under different sputtering gas mixtures (Ar+O_2) have been investigated using X-ray diffraction and photo luminescence spectroscopy. Earlier reported studies on ZnO films prepared by different techniques exhibit either a sharp/broad near band edge (NBE) emission peak depending on the crystalline quality of the film. In the present study zinc oxide films, grown on unheated substrates, are seen to possess a preferred (002) orientation with a microstructure consisting of clustered nano-sized crystallites. The splitting in the near band edge emission (NBE) into three characteristic peaks is attributed to quantum confinement effect, and is observed specifically under an excitation of 270 nm. Deep level emission (DLE) in the range 400 to 700 nm is not observed indicating absence of deep level radiative defects.

Near band edge emission characteristics of sputtered nano-crystalline ZnO films

Science.gov (United States)

Kunj, Saurabh; Sreenivas, K.

2016-05-01

Sputtered zinc oxide (ZnO) thin films deposited on unheated glass substrate under different sputtering gas mixtures (Ar+O2) have been investigated using X-ray diffraction and photo luminescence spectroscopy. Earlier reported studies on ZnO films prepared by different techniques exhibit either a sharp/broad near band edge (NBE) emission peak depending on the crystalline quality of the film. In the present study zinc oxide films, grown on unheated substrates, are seen to possess a preferred (002) orientation with a microstructure consisting of clustered nano-sized crystallites. The splitting in the near band edge emission (NBE) into three characteristic peaks is attributed to quantum confinement effect, and is observed specifically under an excitation of 270 nm. Deep level emission (DLE) in the range 400 to 700 nm is not observed indicating absence of deep level radiative defects.

Near band edge emission characteristics of sputtered nano-crystalline ZnO films

Energy Technology Data Exchange (ETDEWEB)

Kunj, Saurabh; Sreenivas, K. [Department of Physics & Astrophysics, University of Delhi, Delhi 110007 INDIA (India)

2016-05-06

Sputtered zinc oxide (ZnO) thin films deposited on unheated glass substrate under different sputtering gas mixtures (Ar+O{sub 2}) have been investigated using X-ray diffraction and photo luminescence spectroscopy. Earlier reported studies on ZnO films prepared by different techniques exhibit either a sharp/broad near band edge (NBE) emission peak depending on the crystalline quality of the film. In the present study zinc oxide films, grown on unheated substrates, are seen to possess a preferred (002) orientation with a microstructure consisting of clustered nano-sized crystallites. The splitting in the near band edge emission (NBE) into three characteristic peaks is attributed to quantum confinement effect, and is observed specifically under an excitation of 270 nm. Deep level emission (DLE) in the range 400 to 700 nm is not observed indicating absence of deep level radiative defects.

Atom-atom interactions around the band edge of a photonic crystal waveguide.

Science.gov (United States)

Hood, Jonathan D; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E; Kimble, H J

2016-09-20

Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields [Formula: see text] outside the bandgap to localized fields [Formula: see text] within the bandgap should be accompanied by a transition from largely dissipative atom-atom interactions to a regime where dispersive atom-atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the [Formula: see text] line of atomic cesium for [Formula: see text] atoms trapped along the PCW. Our results are the initial demonstration of this paradigm for coherent atom-atom interactions with low dissipation into the guided mode.

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

Energy Technology Data Exchange (ETDEWEB)

Dabhi, Shweta, E-mail: venu.mankad@gmail.com; Mankad, Venu, E-mail: venu.mankad@gmail.com; Jha, Prafulla K., E-mail: venu.mankad@gmail.com [Department of Physics, Maharaja Krishnakumasinhji Bhavnagar University, Bhavnagar-364001 (India)

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.

Band structure and phonon properties of lithium fluoride at high pressure

Energy Technology Data Exchange (ETDEWEB)

Panchal, J. M., E-mail: amitjignesh@yahoo.co.in [Government Engineering College, Gandhinagar 382028, Gujarat (India); Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat (India); Joshi, Mitesh [Government Polytechnic for Girls, Athwagate, Surat395001, Gujarat (India); Gajjar, P. N., E-mail: pngajjar@rediffmail.com [Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat (India)

2016-05-23

High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.

Band structure and phonon properties of lithium fluoride at high pressure

International Nuclear Information System (INIS)

Panchal, J. M.; Joshi, Mitesh; Gajjar, P. N.

2016-01-01

High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.

First-principles study of stability, electronic structure and magnetic properties of Be{sub 2}C nanoribbons

Energy Technology Data Exchange (ETDEWEB)

Zhang, Jianmin; Xu, Chunyan; Zheng, Huiling; Du, Xiaobo; Yan, Yu, E-mail: yanyu@jlu.edu.cn

2017-02-01

Highlights: • H passivation at the edge greatly enhances the stability of Be{sub 2}C nanoribbons. • Stable bare Be{sub 2}C nanoribbons are all nonmagnetic semiconductors. • H passivated b-Be{sub 2}C-NR with C site terminated edge is half-metallic. • Ground state of H passivated b-Be{sub 2}C-NR with C site terminated edge is ferromagnetic. - Abstract: First-principles calculations are carried out to investigate the stability, electronic structure and magnetic properties of Be{sub 2}C nanoribbons (Be{sub 2}C-NRs) with their ribbon axis along the a and b axes. It is found that except for b-Be{sub 2}C-NR with the C site terminated edge, a-Be{sub 2}C-NRs and other b-Be{sub 2}C-NRs possess good structural stabilities at room temperature. In addition, H passivation enables b-Be{sub 2}C-NR with C site terminated edge to stabilize at room temperature by saturating the dangling bonds at edges. Furthermore, stable a-Be{sub 2}C-NRs and b-Be{sub 2}C-NRs are all nonmagnetic semiconductors and their band gaps are significantly dependent on the edge configuration and the ribbon width. In contrast, H passivated b-Be{sub 2}C-NR with C site terminated edge is half-metallic with a magnetic ground state, irrespective of the ribbon width. In particular, H passivated b-Be{sub 2}C-NR with C site terminated edge has a strong intra-edge ferromagnetic coupling interaction in the ground state, and an inter-edge ferromagnetic interaction is found in small-width H passivated nanoribbon. The calculated density of states and the spin density distribution show that the p–p hybridization interaction involving polarized electrons is responsible for intra-edge and inter-edge ferromagnetic coupling.

Bunch monitor for an S-band electron linear accelerator

International Nuclear Information System (INIS)

Otake, Yuji; Nakahara, Kazuo

1991-01-01

The measurement of bunch characteristics in an S-band electron linear accelerator is required in order to evaluate the quality of accelerated electron beams. A new-type bunch monitor has been developed which combines micro-stripline technology with an air insulator and wall-current monitoring technology. The obtained time resolution of the monitor was more than 150 ps. This result shows that the monitor can handle the bunch number of an S-band linac. The structure of the monitor is suitable for being installed in the vacuum area, since it is constructed of only metal and ceramic parts. It can therefore easily be employed in an actual machine

Valence-band splitting energies in wurtzite InP nanowires: Photoluminescence spectroscopy and ab initio calculations

Science.gov (United States)

Gadret, E. G.; Dias, G. O.; Dacal, L. C. O.; de Lima, M. M., Jr.; Ruffo, C. V. R. S.; Iikawa, F.; Brasil, M. J. S. P.; Chiaramonte, T.; Cotta, M. A.; Tizei, L. H. G.; Ugarte, D.; Cantarero, A.

2010-09-01

We investigated experimentally and theoretically the valence-band structure of wurtzite InP nanowires. The wurtzite phase, which usually is not stable for III-V phosphide compounds, has been observed in InP nanowires. We present results on the electronic properties of these nanowires using the photoluminescence excitation technique. Spectra from an ensemble of nanowires show three clear absorption edges separated by 44 meV and 143 meV, respectively. The band edges are attributed to excitonic absorptions involving three distinct valence-bands labeled: A, B, and C. Theoretical results based on “ab initio” calculation gives corresponding valence-band energy separations of 50 meV and 200 meV, respectively, which are in good agreement with the experimental results.

Infrared study of the absorption edge of β-InN films grown on GaN/MgO structures

Science.gov (United States)

Pérez-Caro, M.; Rodríguez, A. G.; Vidal, M. A.; Navarro-Contreras, H.

2010-07-01

Infrared optical studies were carried out in a group of cubic InN samples grown by gas source molecular beam epitaxy on MgO (001) substrates. Room temperature (RT) reflectance and low-temperature (LT) transmittance measurements were performed by using fast Fourier transform infrared spectrometry. Reflectance fittings allowed to establish that β-InN films have large free-carrier concentrations present (>1019 cm-3), a result that is corroborated by Hall effect measurements. Each sample explored exhibited a different optical absorption edge. The Varshni parameters that describe adequately the optical absorption edge responses with temperature are obtained for the set of samples studied. The observed temperatures changes, from LT to RT, are the lowest reported for III-V semiconductor binary compounds. The temperature coefficient of the conduction band depends on the strength of the electron-phonon interaction (e-ph-i), as well as on the thermal expansion. It has been predicted that cubic InN has one of the smallest e-ph-i of all III-V compounds, which is corroborated by these results. The variation in values of absorption edges is clearly consistent with the Burstein-Moss and band renormalization effects, produced by high free electron concentrations. It is shown that the conduction band in β-InN, analogous to wurtzite InN, follows a nonparabolic behavior.

Infrared study of the absorption edge of β-InN films grown on GaN/MgO structures

International Nuclear Information System (INIS)

Perez-Caro, M.; Rodriguez, A. G.; Vidal, M. A.; Navarro-Contreras, H.

2010-01-01

Infrared optical studies were carried out in a group of cubic InN samples grown by gas source molecular beam epitaxy on MgO (001) substrates. Room temperature (RT) reflectance and low-temperature (LT) transmittance measurements were performed by using fast Fourier transform infrared spectrometry. Reflectance fittings allowed to establish that β-InN films have large free-carrier concentrations present (>10 19 cm -3 ), a result that is corroborated by Hall effect measurements. Each sample explored exhibited a different optical absorption edge. The Varshni parameters that describe adequately the optical absorption edge responses with temperature are obtained for the set of samples studied. The observed temperatures changes, from LT to RT, are the lowest reported for III-V semiconductor binary compounds. The temperature coefficient of the conduction band depends on the strength of the electron-phonon interaction (e-ph-i), as well as on the thermal expansion. It has been predicted that cubic InN has one of the smallest e-ph-i of all III-V compounds, which is corroborated by these results. The variation in values of absorption edges is clearly consistent with the Burstein-Moss and band renormalization effects, produced by high free electron concentrations. It is shown that the conduction band in β-InN, analogous to wurtzite InN, follows a nonparabolic behavior.

Electronic structures of the F-terminated AlN nanoribbons

Indian Academy of Sciences (India)

Using the first-principles calculations, electronic properties for the F-terminated AlN nanoribbons with both zigzag and armchair edges are studied. The results show that both the zigzag and armchair AlN nanoribbons are semiconducting and nonmagnetic, and the indirect band gap of the zigzag AlN nanoribbons and the ...

Inter-band and intra-band reflections in graphene–insulator–superconductor junctions with zigzag or armchair edge

Energy Technology Data Exchange (ETDEWEB)

Duque, M.F., E-mail: mfduqued@unal.edu.co; Gomez P, S., E-mail: sgomezp@unal.edu.co; Herrera, W.J., E-mail: jherreraw@unal.edu.co

2014-12-15

We analyze electron–electron and Andreev reflections (AR) for a graphene–insulator–superconductor junction for zigzag and armchair edges, where the insulator is modeled as a potential barrier characterized by a strength. We calculate the reflection probabilities and differential conductance using the Bogoliubov–de Gennes–Dirac (BdGD) equations. For low doping values and zigzag edge the reflection coefficients have the same behavior that in a graphene–superconductor junction. However for high doping values the reflection probabilities have a periodicity of πwith the strength barrier values. For high doping values and armchair edge the electron–electron reflections associated to K′ valley increase and AR associated to K valley decrease. We compare our results with the differential conductance obtained by the Green formalism. We show that the effect of barrier strength for high doping resembles the behavior when a hopping between graphene and superconductor interfaces is considered.

Edge magnetism impact on electrical conductance and thermoelectric properties of graphenelike nanoribbons

Science.gov (United States)

Krompiewski, Stefan; Cuniberti, Gianaurelio

2017-10-01

Edge states in narrow quasi-two-dimensional nanostructures determine, to a large extent, their electric, thermoelectric, and magnetic properties. Nonmagnetic edge states may quite often lead to topological-insulator-type behavior. However, another scenario develops when the zigzag edges are magnetic and the time reversal symmetry is broken. In this work we report on the electronic band structure modifications, electrical conductance, and thermoelectric properties of narrow zigzag nanoribbons with spontaneously magnetized edges. Theoretical studies based on the Kane-Mele-Hubbard tight-binding model show that for silicene, germanene, and stanene both the Seebeck coefficient and the thermoelectric power factor are strongly enhanced for energies close to the charge neutrality point. A perpendicular gate voltage lifts the spin degeneracy of energy bands in the ground state with antiparallel magnetized zigzag edges and makes the electrical conductance significantly spin polarized. Simultaneously the gate voltage worsens the thermoelectric performance. Estimated room-temperature figures of merit for the aforementioned nanoribbons can exceed a value of 3 if phonon thermal conductances are adequately reduced.

Unexpected covalency from actinide 5f orbital interactions (An = Th, U, Np, Pu) determined from chlorine K-edge X-ray absorption spectroscopy and electronic structure theory

International Nuclear Information System (INIS)

Clark, D.L.; Batista, E.R.; Boland, K.S.

2010-01-01

We have employed Cl K-edge XAS and multiple levels of sophisticated electronic structure calculations on a series of simple octahedral light actinide (Th, U, Np, Pu) chloride salts, AnCl 6 n- in order to assess the relative roles of the valence 5f and 6d orbitals in chemical bonding. Chlorine K-edge X-ray absorption spectroscopy on AnCl 6 n- (An = Th, U, Np, Pu) systems indicates the presence of covalent interactions between both Cl 3p and An 5f and 6d orbitals, with the relative contributions changing across the series. Electronic structure calculations indicate the predominant covalent interactions are expected to occur through An-Cl bonding via t 1u and t 2u interactions with the An 5f orbitals, and through t 2g and e g interactions with An 6d orbitals. For the Cl K-edge data therefore, we expect bound state transitions from Cl 1s → e g (σ), t 2g (π), and t 1u (σ + π) orbitals. Qualitatively, the Cl K-edge data fulfills these expectations

High-resolution EELS investigation of the electronic structure of ilmenites

NARCIS (Netherlands)

Radtke, G.; Lazar, S.; Botton, G.A.

2006-01-01

The electronic structure of a series of compounds belonging to the ilmenite family is investigated using high resolution electron energy loss spectroscopy (EELS). The energy loss near edge structure (ELNES) of the O-K, Ti-L23 and transition metal L23 edges have been recorded in MnTiO3, FeTiO3,

Atom–atom interactions around the band edge of a photonic crystal waveguide

Science.gov (United States)

Hood, Jonathan D.; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E.; Kimble, H. J.

2016-01-01

Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields E(x)∝e±ikxx outside the bandgap to localized fields E(x)∝e−κx|x| within the bandgap should be accompanied by a transition from largely dissipative atom–atom interactions to a regime where dispersive atom–atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the D1 line of atomic cesium for N¯=3.0±0.5 atoms trapped along the PCW. Our results are the initial demonstration of this paradigm for coherent atom–atom interactions with low dissipation into the guided mode. PMID:27582467

Infrared absorption, multiphonon processes and time reversal effect on Si and Ge band structure

International Nuclear Information System (INIS)

Kunert, H.W.; Machatine, A.G.J.; Malherbe, J.B.; Barnas, J.; Hoffmann, A.; Wagner, M.R.

2008-01-01

We have examined the effect of Time Reversal Symmetry (TRS) on vibrational modes and on the electronic band structure of Si and Ge. Most of the primary non-interacting modes are not affected by TRS. Only phonons originating from high symmetry lines S and A of the Brillouin Zone (BZ) indicate extra degeneracy. Selection rules for some two and three phonons originating from high symmetry lines are determined. The states of electrons and holes described by electronic band structure due to spin-inclusion are assigned by spinor representations of the double space group. Inclusion of the TRS into the band structure results in extra degeneracy of electrons and holes, and therefore optical selection rules suppose to be modified

Band structure of CdTe under high pressure

International Nuclear Information System (INIS)

Jayam, Sr. Gerardin; Nirmala Louis, C.; Amalraj, A.

2005-01-01

The band structures and density of states of cadmium telluride (CdTe) under various pressures ranging from normal to 4.5 Mbar are obtained. The electronic band structure at normal pressure of CdTe (ZnS structure) is analyzed and the direct band gap value is found to be 1.654 eV. CdTe becomes metal and superconductor under high pressure but before that it undergoes structural phase transition from ZnS phase to NaCl phase. The equilibrium lattice constant, bulk modulus and the phase transition pressure at which the compounds undergo structural phase transition from ZnS to NaCl are predicted from the total energy calculations. The density of states at the Fermi level (N(E F )) gets enhanced after metallization, which leads to the superconductivity in CdTe. In our calculation, the metallization pressure (P M = 1.935 Mbar) and the corresponding reduced volume ((V/V 0 ) M = 0.458) are estimated. Metallization occurs via direct closing of band gap at Γ point. (author)

First-principle study of the electronic band structure and the effective mass of the ternary alloy GaxIn1-xP

Science.gov (United States)

Yang, H. Q.; Song, T. L.; Liang, X. X.; Zhao, G. J.

2015-01-01

In this work, the electronic band structure and the effective mass of the ternary alloy GaxIn1-xP are studied by the first principle calculations. The software QUANTUM ESPRESSO and the generalized gradient approximation (GGA) for the exchange correlations have been used in the calculations. We calculate the lattice parameter, band gap and effective mass of the ternary alloy GaxIn1-xP for the Ga composition x varying from 0.0 to 1.0 by the step of 0.125. The effect of the Ga composition on the lattice parameter and the electronic density of states are discussed. The results show that the lattice parameter varies with the composition almost linearly following the Vegard's law. A direct-to-indirect band-gap crossover is found to occur close to x = 0.7. The effective masses are also calculated at Γ(000) high symmetry point along the [100] direction. The results show that the band gap and the electron effective mass vary nonlinearly with composition x.

Understanding band gaps of solids in generalized Kohn-Sham theory.

Science.gov (United States)

Perdew, John P; Yang, Weitao; Burke, Kieron; Yang, Zenghui; Gross, Eberhard K U; Scheffler, Matthias; Scuseria, Gustavo E; Henderson, Thomas M; Zhang, Igor Ying; Ruzsinszky, Adrienn; Peng, Haowei; Sun, Jianwei; Trushin, Egor; Görling, Andreas

2017-03-14

The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn-Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added. Our theorem explains how GKS band gaps from metageneralized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential. The theorem also follows from earlier work. The band edges in the GKS one-electron spectrum are also related to measurable energies. A linear chain of hydrogen molecules, solid aluminum arsenide, and solid argon provide numerical illustrations.

Role of transport band edge variation on delocalized charge transport in high-mobility crystalline organic semiconductors

Science.gov (United States)

Kadashchuk, Andrey; Tong, Fei; Janneck, Robby; Fishchuk, Ivan I.; Mityashin, Alexander; Pavlica, Egon; Köhler, Anna; Heremans, Paul; Rolin, Cedric; Bratina, Gvido; Genoe, Jan

2017-09-01

We demonstrate that the degree of charge delocalization has a strong impact on polarization energy and thereby on the position of the transport band edge in organic semiconductors. This gives rise to long-range potential fluctuations, which govern the electronic transport through delocalized states in organic crystalline layers. This concept is employed to formulate an analytic model that explains a negative field dependence coupled with a positive temperature dependence of the charge mobility observed by a lateral time-of-flight technique in a high-mobility crystalline organic layer. This has important implications for the further understanding of the charge transport via delocalized states in organic semiconductors.

Bifurcations of edge states—topologically protected and non-protected—in continuous 2D honeycomb structures

International Nuclear Information System (INIS)

Fefferman, C L; Lee-Thorp, J P; Weinstein, M I

2016-01-01

Edge states are time-harmonic solutions to energy-conserving wave equations, which are propagating parallel to a line-defect or ‘edge’ and are localized transverse to it. This paper summarizes and extends the authors’ work on the bifurcation of topologically protected edge states in continuous two-dimensional (2D) honeycomb structures. We consider a family of Schrödinger Hamiltonians consisting of a bulk honeycomb potential and a perturbing edge potential. The edge potential interpolates between two different periodic structures via a domain wall. We begin by reviewing our recent bifurcation theory of edge states for continuous 2D honeycomb structures (http://arxiv.org/abs/1506.06111). The topologically protected edge state bifurcation is seeded by the zero-energy eigenstate of a one-dimensional Dirac operator. We contrast these protected bifurcations with (more common) non-protected bifurcations from spectral band edges, which are induced by bound states of an effective Schrödinger operator. Numerical simulations for honeycomb structures of varying contrasts and ‘rational edges’ (zigzag, armchair and others), support the following scenario: (a) for low contrast, under a sign condition on a distinguished Fourier coefficient of the bulk honeycomb potential, there exist topologically protected edge states localized transverse to zigzag edges. Otherwise, and for general edges, we expect long lived edge quasi-modes which slowly leak energy into the bulk. (b) For an arbitrary rational edge, there is a threshold in the medium-contrast (depending on the choice of edge) above which there exist topologically protected edge states. In the special case of the armchair edge, there are two families of protected edge states; for each parallel quasimomentum (the quantum number associated with translation invariance) there are edge states which propagate in opposite directions along the armchair edge. (paper)

Bifurcations of edge states—topologically protected and non-protected—in continuous 2D honeycomb structures

Science.gov (United States)

Fefferman, C. L.; Lee-Thorp, J. P.; Weinstein, M. I.

2016-03-01

Edge states are time-harmonic solutions to energy-conserving wave equations, which are propagating parallel to a line-defect or ‘edge’ and are localized transverse to it. This paper summarizes and extends the authors’ work on the bifurcation of topologically protected edge states in continuous two-dimensional (2D) honeycomb structures. We consider a family of Schrödinger Hamiltonians consisting of a bulk honeycomb potential and a perturbing edge potential. The edge potential interpolates between two different periodic structures via a domain wall. We begin by reviewing our recent bifurcation theory of edge states for continuous 2D honeycomb structures (http://arxiv.org/abs/1506.06111). The topologically protected edge state bifurcation is seeded by the zero-energy eigenstate of a one-dimensional Dirac operator. We contrast these protected bifurcations with (more common) non-protected bifurcations from spectral band edges, which are induced by bound states of an effective Schrödinger operator. Numerical simulations for honeycomb structures of varying contrasts and ‘rational edges’ (zigzag, armchair and others), support the following scenario: (a) for low contrast, under a sign condition on a distinguished Fourier coefficient of the bulk honeycomb potential, there exist topologically protected edge states localized transverse to zigzag edges. Otherwise, and for general edges, we expect long lived edge quasi-modes which slowly leak energy into the bulk. (b) For an arbitrary rational edge, there is a threshold in the medium-contrast (depending on the choice of edge) above which there exist topologically protected edge states. In the special case of the armchair edge, there are two families of protected edge states; for each parallel quasimomentum (the quantum number associated with translation invariance) there are edge states which propagate in opposite directions along the armchair edge.

Probing the 4p electron-spin polarization in NiO

International Nuclear Information System (INIS)

Neubeck, W.; Vettier, C.; Bergevin, F. de; Yakhou, F.; Mannix, D.; Bengone, O.; Alouani, M.; Barbier, A.

2001-01-01

K-edge resonant x-ray magnetic scattering experiments have been performed on antiferromagnetic NiO. The observation of two resonances at the K edge allows the construction of models to compare the electronic properties of NiO and the observed resonant magnetic x-ray scattering. From the polarization analysis of the scattered beam, a quadrupolar transition (1s-3d) and a dipolar transition (1s-4p) are identified. While the quadrupolar transition can be modeled using an atomic picture for the 3d electrons, the dipolar transition is associated to a broadband structure of p electrons and its energy profile is compared to electronic band-structure calculations

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

Science.gov (United States)

Berger, Robert F

2018-02-09

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

Structure and electronic properties of InN and In-rich group III-nitride alloys

International Nuclear Information System (INIS)

Walukiewicz, W; III, J W Ager; Yu, K M; Liliental-Weber, Z; Wu, J; Li, S X; Jones, R E; Denlinger, J D

2006-01-01

The experimental study of InN and In-rich InGaN by a number of structural, optical and electrical methods is reviewed. Recent advances in thin film growth have produced single crystal epitaxial layers of InN which are similar in structural quality to GaN films made under similar conditions and which can have electron concentrations below 1 x 10 18 cm -3 and mobilities exceeding 2000 cm 2 (Vs) -1 . Optical absorption, photoluminescence, photo-modulated reflectance and soft x-ray spectroscopy measurements were used to establish that the room temperature band gap of InN is 0.67 ± 0.05 eV. Experimental measurements of the electron effective mass in InN are presented and interpreted in terms of a non-parabolic conduction band caused by the k · p interaction across the narrow gap. Energetic particle irradiation is shown to be an effective method to control the electron concentration, n, in undoped InN. Optical studies of irradiated InN reveal a large Burstein-Moss shift of the absorption edge with increasing n. Fundamental studies of the energy levels of defects in InN and of electron transport are also reviewed. Finally, the current experimental evidence for p-type activity in Mg-doped InN is evaluated. (topical review)

Electronic structure of metastable bcc Cu–Cr alloy thin films: Comparison of electron energy-loss spectroscopy and first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Liebscher, C.H.; Freysoldt, C. [Max-Planck-Institut für Eisenforschung GmbH, 40237 Düsseldorf (Germany); Dennenwaldt, T. [Institute of Condensed Matter Physics and Interdisciplinary Center for Electron Microscopy, Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne (Switzerland); Harzer, T.P.; Dehm, G. [Max-Planck-Institut für Eisenforschung GmbH, 40237 Düsseldorf (Germany)

2017-07-15

Metastable Cu–Cr alloy thin films with nominal thickness of 300 nm and composition of Cu{sub 67}Cr{sub 33} (at%) are obtained by co-evaporation using molecular beam epitaxy. The microstructure, chemical phase separation and electronic structure are investigated by transmission electron microscopy (TEM). The thin film adopts the body-centered cubic crystal structure and consists of columnar grains with ~50 nm diameter. Aberration-corrected scanning TEM in combination with energy dispersive X-ray spectroscopy confirms compositional fluctuations within the grains. Cu- and Cr-rich domains with composition of Cu{sub 85}Cr{sub 15} (at%) and Cu{sub 42}Cr{sub 58} (at%) and domain size of 1–5 nm are observed. The alignment of the interface between the Cu- and Cr-rich domains shows a preference for {110}-type habit plane. The electronic structure of the Cu–Cr thin films is investigated by electron energy loss spectroscopy (EELS) and is contrasted to an fcc-Cu reference sample. The experimental EEL spectra are compared to spectra computed by density functional theory. The main differences between bcc-and fcc-Cu are related to differences in van Hove singularities in the electron density of states. In Cu–Cr solid solutions with bcc crystal structure a single peak after the L{sub 3}-edge, corresponding to a van Hove singularity at the N-point of the first Brillouin zone is observed. Spectra computed for pure bcc-Cu and random Cu–Cr solid solutions with 10 at% Cr confirm the experimental observations. The calculated spectrum for a perfect Cu{sub 50}Cr{sub 50} (at%) random structure shows a shift in the van Hove singularity towards higher energy by developing a Cu–Cr d-band that lies between the delocalized d-bands of Cu and Cr. - Highlights: • Compositional fluctuations on the order of 1–5 nm in Cu- and Cr-rich domains are observed. • EELS determines a single van Hove singularity for bcc Cu–Cr solid solutions. • The electronic structure is dominated by d-band

Atom-atom interactions around the band edge of a photonic crystal waveguide

Science.gov (United States)

Hood, Jonathan D.; Goban, Akihisa; Asenjo-Garcia, Ana; Lu, Mingwu; Yu, Su-Peng; Chang, Darrick E.; Kimble, H. J.

2016-09-01

Tailoring the interactions between quantum emitters and single photons constitutes one of the cornerstones of quantum optics. Coupling a quantum emitter to the band edge of a photonic crystal waveguide (PCW) provides a unique platform for tuning these interactions. In particular, the cross-over from propagating fields E(x)∝e±ikxxE(x)∝e±ikxx outside the bandgap to localized fields E(x)∝e-κx|x|E(x)∝e-κx|x| within the bandgap should be accompanied by a transition from largely dissipative atom-atom interactions to a regime where dispersive atom-atom interactions are dominant. Here, we experimentally observe this transition by shifting the band edge frequency of the PCW relative to the D1D1 line of atomic cesium for N¯=3.0±0.5N¯=3.0±0.5 atoms trapped along the PCW. Our results are the initial demonstration of this paradigm for coherent atom-atom interactions with low dissipation into the guided mode.

Band Gap Modulated by Electronic Superlattice in Blue Phosphorene.

Science.gov (United States)

Zhuang, Jincheng; Liu, Chen; Gao, Qian; Liu, Yani; Feng, Haifeng; Xu, Xun; Wang, Jiaou; Zhao, Jijun; Dou, Shi Xue; Hu, Zhenpeng; Du, Yi

2018-05-22

Exploring stable two-dimensional materials with appropriate band gaps and high carrier mobility is highly desirable due to the potential applications in optoelectronic devices. Here, the electronic structures of phosphorene on a Au(111) substrate are investigated by scanning tunneling spectroscopy, angle-resolved photoemission spectroscopy (ARPES), and density functional theory (DFT) calculations. The substrate-induced phosphorene superstructure gives a superlattice potential, leading to a strong band folding effect of the sp band of Au(111) on the band structure. The band gap could be clearly identified in the ARPES results after examining the folded sp band. The value of the energy gap (∼1.1 eV) and the high charge carrier mobility comparable to that of black phosphorus, which is engineered by the tensile strain, are revealed by the combination of ARPES results and DFT calculations. Furthermore, the phosphorene layer on the Au(111) surface displays high surface inertness, leading to the absence of multilayer phosphorene. All these results suggest that the phosphorene on Au(111) could be a promising candidate, not only for fundamental research but also for nanoelectronic and optoelectronic applications.

Temperature-Induced Large Broadening and Blue Shift in the Electronic Band Structure and Optical Absorption of Methylammonium Lead Iodide Perovskite.

Science.gov (United States)

Yang, Jia-Yue; Hu, Ming

2017-08-17

The power conversion efficiency of hybrid halide perovskite solar cells is profoundly influenced by the operating temperature. Here we investigate the temperature influence on the electronic band structure and optical absorption of cubic CH 3 NH 3 PbI 3 from first-principles by accounting for both the electron-phonon interaction and thermal expansion. Within the framework of density functional perturbation theory, the electron-phonon coupling induces slightly enlarged band gap and strongly broadened electronic relaxation time as temperature increases. The large broadening effect is mainly due to the presence of cation organic atoms. Consequently, the temperature-dependent absorption peak exhibits blue-shift position, decreased amplitude, and broadened width. This work uncovers the atomistic origin of temperature influence on the optical absorption of cubic CH 3 NH 3 PbI 3 and can provide guidance to design high-performance hybrid halide perovskite solar cells at different operating temperatures.

Theoretical study of the influence of the electric field on the electronic properties of armchair boron nitride nanoribbon

Science.gov (United States)

Chegel, Raad; Behzad, Somayeh

2014-11-01

We have investigated the electronic properties of A-BNNRs in the external electric field using third nearest neighbor tight binding approximation including edge effects. We found that the dependence of on-site energy to the external electric field for edge atoms and center part atoms is different. By comparing the band structure in the different fields, several differences are clearly seen such as modification of energy dispersions, creation of additional band edge states and band gap reduction. By increasing the electric field the band gap reduces linearly until reaches zero and BNNRs with larger width are more sensitive than small ones. All changes in the band structure are directly reflected in the DOS spectrum. The numbers and the energies of the DOS peaks are dependent on the electric field strength.

Electronic structure of indium-tungsten-oxide alloys and their energy band alignment at the heterojunction to crystalline silicon

Science.gov (United States)

Menzel, Dorothee; Mews, Mathias; Rech, Bernd; Korte, Lars

2018-01-01

The electronic structure of thermally co-evaporated indium-tungsten-oxide films is investigated. The stoichiometry is varied from pure tungsten oxide to pure indium oxide, and the band alignment at the indium-tungsten-oxide/crystalline silicon heterointerface is monitored. Using in-system photoelectron spectroscopy, optical spectroscopy, and surface photovoltage measurements, we show that the work function of indium-tungsten-oxide continuously decreases from 6.3 eV for tungsten oxide to 4.3 eV for indium oxide, with a concomitant decrease in the band bending at the hetero interface to crystalline silicon than indium oxide.

Electronic structure, magnetic and structural properties of Ni doped ZnO nanoparticles

International Nuclear Information System (INIS)

Kumar, Shalendra; Vats, Prashant; Gautam, S.; Gupta, V.P.; Verma, K.D.; Chae, K.H.; Hashim, Mohd; Choi, H.K.

2014-01-01

Highlights: • XRD, and HR-TEM results show the single phase nature of Ni doped ZnO nanoparticles. • dc magnetization results indicate the RT-FM in Ni doped ZnO nanoparticles. • Ni L 3,2 edge NEXAFS spectra infer that Ni ions are in +2 valence state. • O K edge NEXAFS spectra show that O vacancy increases with Ni doping in ZnO. - Abstract: We report structural, magnetic and electronic structural properties of Ni doped ZnO nanoparticles prepared by auto-combustion method. The prepared nanoparticles were characterized by using X-ray diffraction (XRD), high resolution transmission electron microscopy (HR-TEM), near edge X-ray absorption fine structure (NEXAFS) spectroscopy, and dc magnetization measurements. The XRD and HR-TEM results indicate that Ni doped ZnO nanoparticles have single phase nature with wurtzite lattice and exclude the presence of secondary phase. NEXAFS measurements performed at Ni L 3,2 -edges indicates that Ni ions are in +2 valence state and exclude the presence of Ni metal clusters. O K-edge NEXAFS spectra indicate an increase in oxygen vacancies with Ni-doping, while Zn L 3,2 -edge show the absence of Zn-vacancies. The magnetization measurements performed at room temperature shows that pure and Ni doped ZnO exhibits ferromagnetic behavior

X-ray and photoelectron spectroscopy of the structure, reactivity, and electronic structure of semiconductor nanocrystals

Energy Technology Data Exchange (ETDEWEB)

Hamad, Kimberly Sue [Univ. of California, Berkeley, CA (United States)

2000-01-01

Semiconductor nanocrystals are a system which has been the focus of interest due to their size dependent properties and their possible use in technological applications. Many chemical and physical properties vary systematically with the size of the nanocrystal and thus their study enables the investigation of scaling laws. Due to the increasing surface to volume ratio as size is decreased, the surfaces of nanocrystals are expected to have a large influence on their electronic, thermodynamic, and chemical behavior. In spite of their importance, nanocrystal surfaces are still relatively uncharacterized in terms of their structure, electronic properties, bonding, and reactivity. Investigation of nanocrystal surfaces is currently limited by what techniques to use, and which methods are suitable for nanocrystals is still being determined. This work presents experiments using x-ray and electronic spectroscopies to explore the structure, reactivity, and electronic properties of semiconductor (CdSe, InAs) nanocrystals and how they vary with size. Specifically, x-ray absorption near edge spectroscopy (XANES) in conjunction with multiple scattering simulations affords information about the structural disorder present at the surface of the nanocrystal. X-ray photoelectron spectroscopy (XPS) and ultra-violet photoelectron spectroscopy (UPS) probe the electronic structure in terms of hole screening, and also give information about band lineups when the nanocrystal is placed in electric contact with a substrate. XPS of the core levels of the nanocrystal as a function of photo-oxidation time yields kinetic data on the oxidation reaction occurring at the surface of the nanocrystal.

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

Science.gov (United States)

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

2018-04-18

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

Effect of correlation on the band structure of α-cerium

International Nuclear Information System (INIS)

Rao, R.S.; Singh, R.P.

1975-01-01

The electronic band structure of f.c.c. phase of the rare earth metal cerium (α-cerium) has been calculated using a formulation of the crystal potential where correlation also has been included in addition to exchange. The Green's function method of Korringa-Kohn and Rostoker has been used due to obvious advantages in calculation. The calculations indicate that the s-d bands are hybridized with the f-levels but the f-bands are fairly narrow and lie slightly above the Fermi level. The structure of the bands is qualitatively similar to those of calculations by others except for a general shift of the entire set of bands by about 0.1 Ryd. Thd density of states has also been calculated from the bands obtained. The spin susceptibility of α-cerium has also been calculated using the Kohn-Sham method. However, the calculated additional contributions to the band structure values cannot still explain the large experimental values reported in the literature. (author)

Two-dimensional microwave band-gap structures of different ...

Indian Academy of Sciences (India)

- stant and/or magnetic permeability (or in particular impedance) are periodic and the propagation of electromagnetic waves is forbidden at certain frequencies when allowed to pass through these structures. This is similar to the electronic band.

Modulation of electronic transport properties in armchair phosphorene nanoribbons by doping and edge passivation.

Science.gov (United States)

Guo, Caixia; Wang, Tianxing; Xia, Congxin; Liu, Yufang

2017-10-09

The electronic structures and transport properties of group IV atoms (C, Si, Ge)-doped armchair phosphorene nanoribbons (APNRs) are investigated using first-principles calculations, considering different edge passivation. The results show that the C, Si, Ge dopants can induce the transition occur from semiconductor to metal in the APNRs. The negative differential resistance (NDR) behavior in the doped APNR system is robust with respect to the doping concentration and edge passivation type. However, their current peak positions and peak-to-valley ratio (PVR) values are correlated with doping concentration and edge passivation type. In particular, for the C, Si-doped APNRs, the low bias NDR behavior with the PVR (10 5 -10 8 ) can be observed when doping concentration is low in the APNRs with the F and H edge passivation. These results may play an important role for the fabrication of future low power consumption nano-electronic devices.

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

Science.gov (United States)

Li, Guanpeng; Yao, Kailun; Gao, Guoying

2018-01-01

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

Band Structure and Quantum Confined Stark Effect in InN/GaN superlattices

DEFF Research Database (Denmark)

Gorczyca, I.; Suski, T.; Christensen, Niels Egede

2012-01-01

InN/GaN superlattices offer an important way of band gap engineering in the blue-green range of the spectrum. This approach represents a more controlled method than the band gap tuning in quantum well systems by application of InGaN alloys. The electronic structures of short-period wurtzite InN/G...... wells and barriers one may tune band gaps over a wide spectral range, which provides flexibility in band gap engineering.......InN/GaN superlattices offer an important way of band gap engineering in the blue-green range of the spectrum. This approach represents a more controlled method than the band gap tuning in quantum well systems by application of InGaN alloys. The electronic structures of short-period wurtzite In......N/GaN(0001) superlattices are investigated, and the variation of the band gap with the thicknesses of the well and the barrier is discussed. Superlattices of the form mInN/nGaN with n ≥ m are simulated using band structure calculations in the Local Density Approximation with a semiempirical correction...

BAND STRUCTURE OF NON-STEIOCHIOMETRIC LARGE-SIZED NANOCRYSTALLITES

Directory of Open Access Journals (Sweden)

I.V.Kityk

2004-01-01

Full Text Available A band structure of large-sized (from 20 to 35nm non-steichiometric nanocrystallites (NC of the Si2-xCx (1.04 < x < 1.10 has been investigated using different band energy approaches and a modified Car-Parinello molecular dynamics structure optimization of the NC interfaces. The non-steichiometric excess of carbon favors the appearance of a thin prevailingly carbon-contained layer (with thickness of about 1 nm covering the crystallites. As a consequence, one can observe a substantial structure reconstruction of boundary SiC crystalline layers. The numerical modeling has shown that these NC can be considered as SiC reconstructed crystalline films with thickness of about 2 nm covering the SiC crystallites. The observed data are considered within the different one-electron band structure methods. It was shown that the nano-sized carbon sheet plays a key role in a modified band structure. Independent manifestation of the important role played by the reconstructed confined layers is due to the experimentally discovered excitonic-like resonances. Low-temperature absorption measurements confirm the existence of sharp-like absorption resonances originating from the reconstructed layers.

Tunable magnetic states on the zigzag edges of hydrogenated and halogenated group-IV nanoribbons

Science.gov (United States)

Chuang, Feng-Chuan; Wang, Tzu-Cheng; Hsu, Chia-Hsiu; Huang, Zhi-Quan; Su, Wan-Sheng; Guo, Guang-Yu

The magnetic and electronic properties of hydrogenated and halogenated group-IV zigzag nanoribbons (ZNRs) are investigated by first-principles density functional calculations. Fascinatingly, we find that all the ZNRs have magnetic edges with a rich variety of electronic and magnetic properties tunable by selecting the parent and passivating elements as well as controlling the magnetization direction and external strain. In particular, the electric property of the edge band structure can be tuned from the conducting to insulating with a band gap up to 0.7 eV, depending on the parent and passivating elements as well as the applied strain, magnetic configuration and magnetization orientation. The last controllability would allow us to develop magnetic on-off nano-switches. Furthermore, ZNRs such as SiI, Ge, GeI and SnH, have fully spin-polarized metallic edge states and thus are promising materials for spintronics. The calculated magnetocrystalline anisotropy energy can be as large as 9 meV/edge-site, being 2000 time greater than that of bulk Ni and Fe ( 5 μeV/atom), and thus has great potential for high density magneto-electric data-storage devices. Finally, the calculated exchange coupling strength and thus magnetic transition temperature increases as the applied strain goes from -5 % to 5 %. Our findings thus show that these ZNRs would have exciting applications in next-generation electronic and spintronic nano-devices.

Edge passivation induced single-edge ferromagnetism of zigzag MoS_2 nanoribbons

International Nuclear Information System (INIS)

Wang, Rui; Sun, Hui; Ma, Ben; Hu, Jingguo; Pan, Jing

2017-01-01

We performed density functional theory study on electronic structure, magnetic properties and stability of zigzag MoS_2 nanoribbons (ZMoS_2NRs) with and without oxygen (O) passivation. The bare ZMoS_2NRs are magnetic metal with ferromagnetic edge states, edge passivation decreases their magnetism because of the decrease of edge unsaturated electrons. Obviously, the electronic structure and magnetic properties of ZMoS_2NRs greatly depend on edge states. When both edges are passivated by O atoms, ZMoS_2NRs are nonmagnetic metals. When either edge is passivated by O atoms, the systems exhibit single-edge ferromagnetism and magnetism concentrates on the non-passivated edge. Edge passivation can not only tune the magnetism of ZMoS_2NRs, but also enhance their stability by eliminating dangling bonds. These interesting findings on ZMoS_2NRs may open the possibility of their application in nanodevices and spintronics. - Highlights: • Edge passivation for tuning magnetism of zigzag MoS_2 nanoribbons (ZMoS_2NRs) is proposed. • Edge passivation can tune ZMoS_2NRs from nonmagnetic metal to ferromagnetic metal. • When either edge is passivated, the systems exhibit single-edge ferromagnetic states. • These findings may inspire great interest in the community of ZMoS_2NRs and motivate numerous experimental researches.

Effect of the edge type and strain on the structural, electronic and magnetic properties of the BNRs.

Science.gov (United States)

Bhattacharyya, Swastibrata; Kawazoe, Yoshiyuki; Singhl, Abhishek K

2012-03-01

We present the effect of edge structures on the edge energy and stress of BN nanoribbons. Ab initio density functional calculations show that the armchair edge is lower in energy than the zigzag edge by 0.43 eV/angstrom. Both types of the edges are under the compressive stress. The zigzag edges are mechanically more stable than the armchair edges. Based on the calculated edge energies, the equilibrium shape of the BN flakes are found to be regular hexagonal, and dominated by the armchair edges. The zigzag ribbons are found to be half-metallic, whereas the armchair ribbons are semiconducting.

Rietveld analysis and electronic bands structure on Tc superconductors systems

International Nuclear Information System (INIS)

Aldea, N.; Tiusan, C. V.; Sandu, V.

1999-01-01

A procedure for simultaneous refinement of structural and micro-structural disorder parameters for polycrystalline YBa 2 Cu 3 O 7-x system is proposed. It is based on Rietveld method combined with Fourier analysis for broadened peaks Another purpose of this paper consists in electronic structure determination studied by using the self-consistent Tight Binding Linear Muffin-Tin Orbital Atomic Spheres Approximation TB-LMTO-ASA methods. The Rietveld method uses an analytical function that describes the profiles, usually pseudo-Voigt (pV) or Pearson VII (PVII). The parameters of the analytical profiles describe its amplitude, position and peak shape. The full width at half maximum (FWHM) is supposed to vary with the diffraction angle in agreement with the Caglioti, Paoletti and Ricci's relationship. The best structural parameters are determined in the least squares sense by the minimisation a classical residual using the Marquardt method. In this case, the peak profiles were modelled by the pseudo-Voigt function corrected by the instrumental asymmetry. The physical information obtained are: scale factor, lattice parameters, atomic position and displacements, atomic occupation numbers, temperature factor (isotropy or anisotropy), preferred orientation parameter, crystalline size and micro-strain along different crystallographic directions, distributions of crystallite size and micro-strain functions. This procedure was implemented on computer code and it has a friendly graphical interface based on pull down menus technique. From the experimental point of view the X-ray diffraction data were collected using a horizontal powder diffractometer in the Bragg-Brentano (BB) geometry with a Ni filtered CuKα, λ = 1.54178 A, at room temperature using a DRON 2 set-up. The diffraction profiles were measured with a proportional gas detector, a single channel pulse-height discrimination and a standard associated counting circuit. The electronic band calculations are based on the TB

Volume and surface photoemission from tungsten. I. Calculation of band structure and emission spectra

DEFF Research Database (Denmark)

Christensen, N. Egede; Feuerbacher, B.

1974-01-01

is obtained from an ad hoc potential based on a Dirac-Slater atomic calculation for the ground-state configuration and with full Slater exchange in the atomic as well as in the crystal potential. The selection of this best potential is justified by comparing the calculated band structure to Fermi...... of states. The present work includes a crude estimate of this surface density of states, which is derived from the bulk band structure by narrowing the d bands according to an effective number of neighbors per surface atom. Estimates of surface relaxation effects are also included.......The electronic energy-band structure of tungsten has been calculated by means of the relativistic-augmented-plane-wave method. A series of mutually related potentials are constructed by varying the electronic configuration and the amount of Slater exchange included. The best band structure...

Electronic Structure of Large-Scale Graphene Nanoflakes

OpenAIRE

Hu, Wei; Lin, Lin; Yang, Chao; Yang, Jinlong

2014-01-01

With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \\textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of hexagonal graphene nanoflakes (GNFs) with up to 11,700 atoms. We find the electronic properties of GNFs, including their cohesive energy, HOMO-LUMO energy gap, edge states and aromaticity, depend sensitively on the type of edges (ACGNFs and ZZGNFs), size and the n...

Structural, electronic structure, and band alignment properties at epitaxial NiO/Al{sub 2}O{sub 3} heterojunction evaluated from synchrotron based X-ray techniques

Energy Technology Data Exchange (ETDEWEB)

Singh, S. D., E-mail: devsh@rrcat.gov.in; Das, Arijeet; Ajimsha, R. S.; Upadhyay, Anuj; Kamparath, Rajiv; Mukherjee, C.; Misra, P.; Rai, S. K.; Sinha, A. K.; Ganguli, Tapas [Raja Ramanna Centre for Advanced Technology, Indore, Madhya Pradesh 452013 (India); Nand, Mangla; Jha, S. N. [Bhabha Atomic Research Centre, Mumbai, Maharashtra 400085 (India); Shukla, D. K.; Phase, D. M. [UGC-DAE Consortium for Scientific Research, Khandwa Road, Indore, Madhya Pradesh 452017 (India)

2016-04-28

The valence band offset value of 2.3 ± 0.2 eV at epitaxial NiO/Al{sub 2}O{sub 3} heterojunction is determined from photoelectron spectroscopy experiments. Pulsed laser deposited thin film of NiO on Al{sub 2}O{sub 3} substrate is epitaxially grown along [111] direction with two domain structures, which are in-plane rotated by 60° with respect to each other. Observation of Pendellosung oscillations around Bragg peak confirms high interfacial and crystalline quality of NiO layer deposited on Al{sub 2}O{sub 3} substrate. Surface related feature in Ni 2p{sub 3/2} core level spectra along with oxygen K-edge soft X-ray absorption spectroscopy results indicates that the initial growth of NiO on Al{sub 2}O{sub 3} substrate is in the form of islands, which merge to form NiO layer for the larger coverage. The value of conduction band offset is also evaluated from the measured values of band gaps of NiO and Al{sub 2}O{sub 3} layers. A type-I band alignment at NiO and Al{sub 2}O{sub 3} heterojunction is also obtained. The determined values of band offsets can be useful in heterojunction based light emitting devices.

Antarctic krill under sea ice: elevated abundance in a narrow band just south of ice edge.

Science.gov (United States)

Brierley, Andrew S; Fernandes, Paul G; Brandon, Mark A; Armstrong, Frederick; Millard, Nicholas W; McPhail, Steven D; Stevenson, Peter; Pebody, Miles; Perrett, James; Squires, Mark; Bone, Douglas G; Griffiths, Gwyn

2002-03-08

We surveyed Antarctic krill (Euphausia superba) under sea ice using the autonomous underwater vehicle Autosub-2. Krill were concentrated within a band under ice between 1 and 13 kilometers south of the ice edge. Within this band, krill densities were fivefold greater than that of open water. The under-ice environment has long been considered an important habitat for krill, but sampling difficulties have previously prevented direct observations under ice over the scale necessary for robust krill density estimation. Autosub-2 enabled us to make continuous high-resolution measurements of krill density under ice reaching 27 kilometers beyond the ice edge.

Tl4CdI6 – Wide band gap semiconductor: First principles modelling of the structural, electronic, optical and elastic properties

International Nuclear Information System (INIS)

Piasecki, M.; Brik, M.G.; Kityk, I.V.

2015-01-01

A novel infrared optoelectronic material Tl 4 CdI 6 was studied using the density functional theory (DFT)-based techniques. Its structural, electronic, optical and elastic properties were all calculated in the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) and the local density approximation (LDA) with the Ceperley-Alder–Perdew-Zunger (CA–PZ) functionals. The studied material is a direct band gap semiconductor with the calculated band gaps of 2.043 eV (GGA) and 1.627 eV (LDA). The wavelength dependence of the refractive index was fitted to the Sellmeier equation in the spectral range from 400 to 2000 nm. Good agreement between the GGA-calculated values of refractive index and experimental data was achieved. To the best of our knowledge, this is the first consistent theoretical description of the title compound, which includes calculations and analysis of the structural, electronic, optical and elastic properties. - Graphical abstract: Display Omitted - Highlights: • Infrared optoelectronic material Tl 4 CdI 6 was studied using ab initio methods. • Structural, electronic, optical and elastic properties were calculated. • Independent components of the elastic constants tensor were calculated. • Good agreement with available experimental results was achieved

Novel digital K-edge imaging system with transition radiation from an 855-MeV electron beam

CERN Document Server

Hagenbuck, F; Clawiter, N; Euteneuer, H; Görgen, F; Holl, P; Johann, K; Kiser, K H; Kemmer, J; Kerschner, T; Kettig, O; Koch, H; Kube, G; Lauth, W; Mauhay, H; Schütrumpf, M; Stotter, R; Strüder, L; Walcher, T; Wilms, A; von Zanthier, C; Zemter, M

2001-01-01

A novel K-edge imaging method has been developed at the Mainz Microtron MAMI aiming at a very efficient use of the transition radiation (TR) flux generated by the external 855-MeV electron beam in a foil stack. A fan-like quasi-monochromatic hard X-ray beam is produced from the +or-1-mrad-wide TR cone with a highly oriented pyrolytic graphite (HOPG) crystal. The absorption of the object in front of a 30 mm*10 mm pn charge-coupled device (pn-CCD) photon detector is measured at every pixel by a broad-band energy scan around the K-absorption edge. This is accomplished by a synchronous variation of the lateral crystal position and the electron beam direction which defines also the direction of the TR cone. The system has been checked with a phantom consisting of a 2.5- mu m thick molybdenum sample embedded in a 136- or 272- mu m-thick copper bulk foil. A numerical analysis of the energy spectrum for every pixel demonstrates that data as far as +or-0.75 keV away from the K edge of molybdenum at 20 keV still improv...

Electronic structure of the copper oxides: Band picture versus correlated behavior

Energy Technology Data Exchange (ETDEWEB)

Pickett, W E; Cohen, R E; Singh, D [Naval Research Lab., Washington, DC (USA); Krakauer, H [Coll. of William and Mary, Williamsburg, VA (USA)

1989-12-01

In the 2 1/2 years since the discovery of the high temperature superconducting copper oxides, a great deal has been learned from experiment about their behavior. From the theoretical side, there continues to be developments both within the band picture and from the model Hamiltonian viewpoint emphasizing correlations. In this paper we discuss briefly these complementary viewpoints in relation to certain of the experimental data. Due to our background in the band structure area, we approach the discussion by evaluating which phenomena can be (or has been) accounted for by the standard band approach, and point out which properties appear to require more intricate treatments of correlation. (orig.).

Structural disorder and electronic hybridization in Ni{sub c}Mg{sub 1-c}O solid solutions probed by XANES at the oxygen K edge

Energy Technology Data Exchange (ETDEWEB)

Chen Dongliang [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Zhong Jun [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Chu Wangsheng [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Wu Ziyu [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Kuzmin, Alexei [Institute of Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga (Latvia); Mironova-Ulmane, Nina [Institute of Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga (Latvia); Marcelli, Augusto [Laboratori Nazionali di Frascati, Istituto Nazionale di Fisica Nucleare, PO Box 13, 00044 Frascati (Italy)

2007-09-05

A series of Ni{sub c}Mg{sub 1-c}O solid solutions has been studied for the first time looking at the structural disorder by means of x-ray absorption near-edge-structure (XANES) spectroscopy at the oxygen K edge. The experimental XANES signals were analysed within the full multiple scattering formalism and were interpreted taking into account clusters of up to 15 coordination shells around an absorbing oxygen atom. The substitution of nickel atoms by magnesium atoms results in a dramatic decrease of the empty density of states in the conduction band close to the Fermi level due to an exchange of the 3d(Ni)-2p(O) interaction with 3p(Mg)-2p(O). Besides, a simultaneous small decrease of the 3d(Ni)-2p(O) hybridization is also induced by the lattice expansion, determined by the difference in ionic radii between nickel and magnesium ions.

Electronic structure and transport properties of monatomic Fe chains in a vacuum and anchored to a graphene nanoribbon

International Nuclear Information System (INIS)

Nguyen, N B; Lebon, A; Vega, A; García-Fuente, A; Gallego, L J

2012-01-01

The electronic structure and transport properties of monatomic Fe wires of different characteristics are studied within the density functional theory. In both equidistant and dimerized (more stable) isolated wires, magnetism plays an important role since it leads to different shapes of the transmission coefficients for each spin component. In equidistant wires, electron localization around the Fermi level leads to symmetry breaking between d xy and d x 2 -y 2 bands. The main effect of the structural dimerization is to decrease the number of channels available for the minority spin component. When anchored to the edges of a graphene nanoribbon, the dimerization of the chain is preserved, despite the hybridization of the d states of Fe with the C atoms which gives way to a reduction in the number of d channels around the Fermi level. Most conduction is then led by an electronic channel from the ribbon and the sp z bands from the Fe wires. Suggestions to improve the spintronic ability of Fe wires are proposed.

Finite-size effects on electronic structure and local properties in passivated AA -stacked bilayer armchair-edge graphene nanoribbons

International Nuclear Information System (INIS)

Chen, Xiongwen; Shi, Zhengang; Xiang, Shaohua; Song, Kehui; Zhou, Guanghui

2017-01-01

Based on the tight-binding model and dual-probe scanning tunneling microscopy technology, we theoretically investigate the electronic structure and local property in the passivated AA -stacked bilayer armchair-edge graphene nanoribbons (AABLAGNRs). We show that they are highly sensitive to the size of the ribbons, which is evidently different from the single-layer armchair-edge graphene nanoribbons. The ‘3 p ’ rule only applies to the narrow AABLGNRs. Namely, in the passivated 3 p - and (3 p   +  1)-AABLGNRs, the narrow ribbons are semiconducting while the medium and wide ribbons are metallic. Although the passivated (3 p   +  2)-AABLGNRs are metallic, the ‘3 j ’ rule only applies to the narrow and medium ribbons. Namely, electrons are in the semiconducting states at sites of line 3 j while they are in the metallic states at other sites. This induces a series of parallel and discrete metallic channels, consisting of lines 3 j   −  1 and 3 j   −  2, for the low-energy electronic transports. In the passivated wide (3 p   +  2)-AABLGNRs, all electrons are in the metallic states. Additionally, the ‘3 p ’ and ‘3 j ’ rules are controllable to disappear and reappear by applying an external perpendicular electric field. Resultantly, an electric filed-driven current switch can be realized in the passivated narrow and medium (3 p   +  2)-AABLGNRs. (paper)

Electronic structures and three-dimensional effects of boron-doped carbon nanotubes

International Nuclear Information System (INIS)

Koretsune, Takashi; Saito, Susumu

2008-01-01

We study boron-doped carbon nanotubes by first-principles methods based on the density functional theory. To discuss the possibility of superconductivity, we calculate the electronic band structure and the density of states (DOS) of boron-doped (10,0) nanotubes by changing the boron density. It is found that the Fermi level density of states D(ε F ) increases upon lowering the boron density. This can be understood in terms of the rigid band picture where the one-dimensional van Hove singularity lies at the edge of the valence band in the DOS of the pristine nanotube. The effect of three-dimensionality is also considered by performing the calculations for bundled (10,0) nanotubes and boron-doped double-walled carbon nanotubes (10,0)/(19,0). From the calculation of the bundled nanotubes, it is found that interwall dispersion is sufficiently large to broaden the peaks of the van Hove singularity in the DOS. Thus, to achieve the high D(ε F ) using the bundle of nanotubes with single chirality, we should take into account the distance from each nanotube. In the case of double-walled carbon nanotubes, we find that the holes introduced to the inner tube by boron doping spread also on the outer tube, while the band structure of each tube remains almost unchanged.

Quantifying electronic band interactions in van der Waals materials using angle-resolved reflected-electron spectroscopy.

Science.gov (United States)

Jobst, Johannes; van der Torren, Alexander J H; Krasovskii, Eugene E; Balgley, Jesse; Dean, Cory R; Tromp, Rudolf M; van der Molen, Sense Jan

2016-11-29

High electron mobility is one of graphene's key properties, exploited for applications and fundamental research alike. Highest mobility values are found in heterostructures of graphene and hexagonal boron nitride, which consequently are widely used. However, surprisingly little is known about the interaction between the electronic states of these layered systems. Rather pragmatically, it is assumed that these do not couple significantly. Here we study the unoccupied band structure of graphite, boron nitride and their heterostructures using angle-resolved reflected-electron spectroscopy. We demonstrate that graphene and boron nitride bands do not interact over a wide energy range, despite their very similar dispersions. The method we use can be generally applied to study interactions in van der Waals systems, that is, artificial stacks of layered materials. With this we can quantitatively understand the 'chemistry of layers' by which novel materials are created via electronic coupling between the layers they are composed of.

The effect of simultaneous substitution on the electronic band structure and thermoelectric properties of Se-doped Co3SnInS2 with the Kagome lattice

OpenAIRE

Fujioka, Masaya; Shibuya, Taizo; Nakai, Junya; Yoshiyasu, Keigo; Sakai, Yuki; Takano, Yoshihiko; Kamihara, Yoichi; Matoba, Masanori

2012-01-01

The thermoelectric properties and electronic band structures for Se-doped Co3SnInS2 were examined. The parent compound of this material (Co3Sn2S2) has two kinds of Sn sites (Sn1 and Sn2 sites). The density functional theory (DFT) calculations show that the indium substitution at the Sn2 site induces a metallic band structure, on the other hand, a semiconducting band structure is obtained from substitution at the Sn1 site. However, according to the previous reports, since the indium atom prefe...

Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory

Directory of Open Access Journals (Sweden)

Falko Schmidt

2017-01-01

Full Text Available We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3 in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material.

Estimation of edge electron temperature profiles via forward modelling of the electron cyclotron radiation transport at ASDEX Upgrade

International Nuclear Information System (INIS)

Rathgeber, S K; Barrera, L; Eich, T; Fischer, R; Suttrop, W; Wolfrum, E; Nold, B; Willensdorfer, M

2013-01-01

We present a method to obtain reliable edge profiles of the electron temperature by forward modelling of the electron cyclotron radiation transport. While for the core of ASDEX Upgrade plasmas, straightforward analysis of electron cyclotron intensity measurements based on the optically thick plasma approximation is usually justified, reasonable analysis of the steep and optically thin plasma edge needs to consider broadened emission and absorption profiles and radiation transport processes. This is carried out in the framework of integrated data analysis which applies Bayesian probability theory for joint analysis of the electron density and temperature with data of different interdependent and complementary diagnostics. By this means, electron cyclotron radiation intensity delivers highly spatially resolved electron temperature data for the plasma edge. In H-mode, the edge gradient of the electron temperature can be several times higher than the one of the radiation temperature. Furthermore, we are able to reproduce the ‘shine-through’ peak—the observation of increased radiation temperatures at frequencies resonant in the optically thin scrape-off layer. This phenomenon is caused by strongly down-shifted radiation of Maxwellian tail electrons located in the H-mode edge region and, therefore, contains valuable information about the electron temperature edge gradient. (paper)

Doping and bond length contributions to Mn K-edge shift in La1 ...

Indian Academy of Sciences (India)

... corresponds to the shift in the center of gravity of the unoccupied Mn 4-band contributing to the Mn K-absorption edge region. This correspondence is then used to separate the doping and size contributions to the edge shift due to variation in the number of electrons in valence band and Mn-O bond lengths, respectively, ...

Band-edge photoluminescence in CdTe

International Nuclear Information System (INIS)

Horodysky, P.; Grill, R.; Hlidek, P.

2006-01-01

Near band-gap photoluminescence (PL) and absorption of bulk crystals of CdTe were measured over a wide range of temperatures (4-500 K). It is demonstrated that the high-temperature (above 150 K) PL intensity correlates with a lower quality of the samples and quasiparticle localization induced by the crystal potential fluctuations. The influence of the high absorption coefficient at the free-exciton resonance energy on the PL spectra is analytically studied by solving the diffusion-recombination equation. We show that the reabsorption of the radiation by the free-exciton states creates two illusory PL maxima. No dead surface layer is needed to explain reabsorption effects. The room-temperature PL maximum matches neither the free-exciton resonance nor the band-gap energy. The high temperature PL is explained by the recombination of electrons and holes localized on potential fluctuations. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures

Science.gov (United States)

Peng, Qiong; Wang, Zhenyu; Sa, Baisheng; Wu, Bo; Sun, Zhimei

2016-01-01

As a fast emerging topic, van der Waals (vdW) heterostructures have been proposed to modify two-dimensional layered materials with desired properties, thus greatly extending the applications of these materials. In this work, the stacking characteristics, electronic structures, band edge alignments, charge density distributions and optical properties of blue phosphorene/transition metal dichalcogenides (BlueP/TMDs) vdW heterostructures were systematically studied based on vdW corrected density functional theory. Interestingly, the valence band maximum and conduction band minimum are located in different parts of BlueP/MoSe2, BlueP/WS2 and BlueP/WSe2 heterostructures. The MoSe2, WS2 or WSe2 layer can be used as the electron donor and the BlueP layer can be used as the electron acceptor. We further found that the optical properties under visible-light irradiation of BlueP/TMDs vdW heterostructures are significantly improved. In particular, the predicted upper limit energy conversion efficiencies of BlueP/MoS2 and BlueP/MoSe2 heterostructures reach as large as 1.16% and 0.98%, respectively, suggesting their potential applications in efficient thin-film solar cells and optoelectronic devices. PMID:27553787

Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures.

Science.gov (United States)

Peng, Qiong; Wang, Zhenyu; Sa, Baisheng; Wu, Bo; Sun, Zhimei

2016-08-24

As a fast emerging topic, van der Waals (vdW) heterostructures have been proposed to modify two-dimensional layered materials with desired properties, thus greatly extending the applications of these materials. In this work, the stacking characteristics, electronic structures, band edge alignments, charge density distributions and optical properties of blue phosphorene/transition metal dichalcogenides (BlueP/TMDs) vdW heterostructures were systematically studied based on vdW corrected density functional theory. Interestingly, the valence band maximum and conduction band minimum are located in different parts of BlueP/MoSe2, BlueP/WS2 and BlueP/WSe2 heterostructures. The MoSe2, WS2 or WSe2 layer can be used as the electron donor and the BlueP layer can be used as the electron acceptor. We further found that the optical properties under visible-light irradiation of BlueP/TMDs vdW heterostructures are significantly improved. In particular, the predicted upper limit energy conversion efficiencies of BlueP/MoS2 and BlueP/MoSe2 heterostructures reach as large as 1.16% and 0.98%, respectively, suggesting their potential applications in efficient thin-film solar cells and optoelectronic devices.

Analysis of the electronic structures of 3d transition metals doped CuGaS2 based on DFT calculations

International Nuclear Information System (INIS)

Zhao Zongyan; Zhou Dacheng; Yi Juan

2014-01-01

3d transition metals doped CuGaS 2 are considered as possible absorbing material candidates for intermediated band thin film solar cells. The electronic structure and optical properties of 3d transition metals doped CuGaS 2 are investigated by using density functional theory calculations with the GGA + U method in the present work. The doping with 3d transition metals does not obviously change the crystal structure, band gap, and optical absorption edge of the CuGaS 2 host. However, in the case of CuGa 1−x TM x S 2 (TM = Ti, V, Cr, Fe, and Ni), there is at least one distinct isolated impurity energy level in the band gap, and the optical absorption is enhanced in the ultraviolet-light region. Therefore, these materials are ideal absorber material candidates for intermediated band thin film solar cells. The calculated results are very well consistent with experimental observations, and could better explain them. (semiconductor materials)

An L-Band Polarized Electron PWT Photoinjector for the International Linear Collider (ILC)

CERN Document Server

Yu, David; Chen Ping; Lundquist, Martin; Luo, Yan; Smirnov, Alexei Yu

2005-01-01

A multi-cell, standing-wave, L-band, p-mode, plane-wave-transformer (PWT) photoinjector with an integrated photocathode in a novel linac structure is proposed by DULY Research Inc. as a polarized electron source. The PWT photoinjector is capable of operation in ultra high vacuum and moderate field gradient. Expected performance of an L-band polarized electron PWT injector operating under the parameters for the International Linear Collider is presented. The projected normalized transverse rms emittance is an order of magnitude lower than that produced with a polarized electron dc gun followed by subharmonic bunchers.

Near-Band-Edge Optical Responses of CH3NH3PbCl3 Single Crystals: Photon Recycling of Excitonic Luminescence

Science.gov (United States)

Yamada, Takumi; Aharen, Tomoko; Kanemitsu, Yoshihiko

2018-02-01

The determination of the band gap and exciton energies of lead halide perovskites is very important from the viewpoint of fundamental physics and photonic device applications. By using photoluminescence excitation (PLE) spectra, we reveal the optical properties of CH3NH3PbCl3 single crystals in the near-band-edge energy regime. The one-photon PLE spectrum exhibits the 1 s exciton peak at 3.11 eV. On the contrary, the two-photon PLE spectrum exhibits no peak structure. This indicates photon recycling of excitonic luminescence. By analyzing the spatial distribution of the excitons and photon recycling, we obtain 3.15 eV for the band gap energy and 41 meV for the exciton binding energy.

Effects of interlayer Sn-Sn lone pair interaction on the band gap of bulk and nanosheet SnO

Science.gov (United States)

Umezawa, Naoto; Zhou, Wei

2015-03-01

Effects of interlayer lone-pair interactions on the electronic structure of SnO are firstly explored by the density-functional theory. Our comprehensive study reveals that the band gap of SnO opens as increase in the interlayer Sn-Sn distance. The effect is rationalized by the character of band edges which consists of bonding and anti-bonding states from interlayer lone pair interactions. The band edges for several nanosheets and strained double-layer SnO are estimated. We conclude that the double-layer SnO is a promising material for visible-light driven photocatalyst for hydrogen evolution. This work is supported by the Japan Science and Technology Agency (JST) Precursory Research for Embryonic Science and Technology (PRESTO) program.

Spin- and valley-dependent electronic band structure and electronic heat capacity of ferromagnetic silicene in the presence of strain, exchange field and Rashba spin-orbit coupling

Science.gov (United States)

Hoi, Bui Dinh; Yarmohammadi, Mohsen; Kazzaz, Houshang Araghi

2017-10-01

We studied how the strain, induced exchange field and extrinsic Rashba spin-orbit coupling (RSOC) enhance the electronic band structure (EBS) and electronic heat capacity (EHC) of ferromagnetic silicene in presence of external electric field (EF) by using the Kane-Mele Hamiltonian, Dirac cone approximation and the Green's function approach. Particular attention is paid to investigate the EHC of spin-up and spin-down bands at Dirac K and K‧ points. We have varied the EF, strain, exchange field and RSOC to tune the energy of inter-band transitions and consequently EHC, leading to very promising features for future applications. Evaluation of EF exhibits three phases: Topological insulator (TI), valley-spin polarized metal (VSPM) and band insulator (BI) at given aforementioned parameters. As a new finding, we have found a quantum anomalous Hall phase in BI regime at strong RSOCs. Interestingly, the effective mass of carriers changes with strain, resulting in EHC behaviors. Here, exchange field has the same behavior with EF. Finally, we have confirmed the reported and expected symmetry results for both Dirac points and spins with the study of valley-dependent EHC.

Fermi Surface and Band Structure of (Ca,La)FeAs2 Superconductor from Angle-Resolved Photoemission Spectroscopy

International Nuclear Information System (INIS)

Liu Xu; Liu De-Fa; Zhao Lin; Guo Qi; Mu Qing-Ge; Chen Dong-Yun; Shen Bing; Yi He-Mian; Huang Jian-Wei; He Jun-Feng; Peng Ying-Ying; Liu Yan; He Shao-Long; Liu Guo-Dong; Dong Xiao-Li; Zhang Jun; Ren Zhi-An; Zhou Xing-Jiang; Chen Chuang-Tian; Xu Zu-Yan

2013-01-01

The (Ca,R)FeAs 2 (R=La, Pr, etc.) superconductors with a signature of superconductivity transition above 40 K possess a new kind of block layers that consist of zig-zag As chains. We report the electronic structure of the new (Ca,La)FeAs 2 superconductor investigated by both band structure calculations and high resolution angle-resolved photoemission spectroscopy measurements. Band structure calculations indicate that there are four hole-like bands around the zone center Γ(0,0) and two electron-like bands near the zone corner M(π, π) in CaFeAs 2 . In our angle-resolved photoemission measurements on (Ca 0.9 La 0.1 )FeAs 2 , we have observed three hole-like bands around the Γ point and one electron-like Fermi surface near the M(π, π) point. These results provide important information to compare and contrast with the electronic structure of other iron-based compounds in understanding the superconductivity mechanism in the iron-based superconductors. (express letter)

Bismuth zinc vanadate, BiZn2VO6: New crystal structure type and electronic structure

International Nuclear Information System (INIS)

Eliziario Nunes, Sayonara; Wang, Chun-Hai; So, Karwei; Evans, John S.O.; Evans, Ivana Radosavljević

2015-01-01

We report a combined experimental and computational study of the crystal structure and electronic properties of bismuth zinc vanadate, BiZn 2 VO 6 , known for its visible light photocatalytic activity. The crystal structure has been solved from laboratory powder X-ray diffraction data using the repeated minimisations from random starting values method. BiZn 2 VO 6 adopts a new structure type, based on the following building blocks: corner- and edge-sharing ZnO 4 tetrahedra, ZnO 6 octahedra and VO 4 tetrahedra, and Bi 2 O 12 dimers. It is the only known member of the BiM 2 AO 6 (M=Pb, Ca, Cd, Mn, Zn, Mg, Cu; A=V, P, As) family which does not appear to be structurally closely related to others. The electronic structure of BiZn 2 VO 6 , calculated by DFT methods, shows that it is an indirect gap semiconductor with a calculated band gap of 1.6 eV, which compares favourably to the experimentally measured value of 2.4 eV. - Graphical abstract: The crystal structure of BiZn 2 VO 6 , a new structure type in the BiM 2 AO 6 (M=Mg, Ca, Cd, Cu, Pb, Mn, Zn; A=V, P, As) family. - Highlights: • Structure solution from PXRD data by repeated minimisations from random starting values. • New structure type in the BiM 2 AO 6 (M=Pb, Ca, Cd, Mn, Zn, Mg, Cu; A=V, P, As) family. • Electronic structure calculation

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

Science.gov (United States)

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.

Cherenkov oscillator operating at the second band gap of leakage waveguide structures

Directory of Open Access Journals (Sweden)

Kyu-Ha Jang

2016-10-01

Full Text Available An electromagnetic wave source operating around second band gaps of metallic grating structures is presented. The considered metallic grating structures are not perfect periodic but inhomogeneously structured within a period to have a second band gap where the wavelength is equal to the period of the structures. The radiation mechanism by an electron beam in the structures is different from the well-known Smith-Purcell radiation occurring in perfect periodic grating structures. That is, the radiating wave has a single frequency and the radiation is unidirectional. When the energy of the electron beam is synchronized at the standing wave point in the dispersion curves, strong interaction happens and coherent radiation perpendicular to the grating surface is generated with relatively lower starting oscillation current.

Bulk band structure of Bi2Te3

DEFF Research Database (Denmark)

Michiardi, Matteo; Aguilera, Irene; Bianchi, Marco

2014-01-01

-electron full-potential linearized augmented-plane-wave (FLAPW) formalism, fully taking into account spin-orbit coupling. Quasiparticle effects produce significant changes in the band structure of Bi2Te3 when compared to LDA. Experimental and calculated results are compared in the spectral regions where...

Adjustment of Sentinel-2 Multi-Spectral Instrument (MSI) Red-Edge Band Reflectance to Nadir BRDF Adjusted Reflectance (NBAR) and Quantification of Red-Edge Band BRDF Effects

OpenAIRE

David P. Roy; Zhongbin Li; Hankui K. Zhang

2017-01-01

Optical wavelength satellite data have directional reflectance effects over non-Lambertian surfaces, described by the bidirectional reflectance distribution function (BRDF). The Sentinel-2 multi-spectral instrument (MSI) acquires data over a 20.6° field of view that have been shown to have non-negligible BRDF effects in the visible, near-infrared, and short wave infrared bands. MSI red-edge BRDF effects have not been investigated. In this study, they are quantified by an examination of 6.6 mi...

Design of UWB Monopole Antenna with Dual Notched Bands Using One Modified Electromagnetic-Bandgap Structure

Science.gov (United States)

Xu, Ziqiang

2013-01-01

A modified electromagnetic-bandgap (M-EBG) structure and its application to planar monopole ultra-wideband (UWB) antenna are presented. The proposed M-EBG which comprises two strip patch and an edge-located via can perform dual notched bands. By properly designing and placing strip patch near the feedline, the proposed M-EBG not only possesses a simple structure and compact size but also exhibits good band rejection. Moreover, it is easy to tune the dual notched bands by altering the dimensions of the M-EBG. A demonstration antenna with dual band-notched characteristics is designed and fabricated to validate the proposed method. The results show that the proposed antenna can satisfy the requirements of VSWR WLAN) at 3.5 GHz and 5.5 GHz, respectively. PMID:24170984

On electronic structure of polymer-derived amorphous silicon carbide ceramics

Science.gov (United States)

Wang, Kewei; Li, Xuqin; Ma, Baisheng; Wang, Yiguang; Zhang, Ligong; An, Linan

2014-06-01

The electronic structure of polymer-derived amorphous silicon carbide ceramics was studied by combining measurements of temperature-dependent conductivity and optical absorption. By comparing the experimental results to theoretical models, electronic structure was constructed for a carbon-rich amorphous silicon carbide, which revealed several unique features, such as deep defect energy level, wide band-tail band, and overlap between the band-tail band and defect level. These unique features were discussed in terms of the microstructure of the material and used to explain the electric behavior.

Measurement of valence band structure in arbitrary dielectric films

International Nuclear Information System (INIS)

Uhm, Han S.; Choi, Eun H.

2012-01-01

A new way of measuring the band structure of various dielectric materials using the secondary electron emission from Auger neutralization of ions is introduced. The first example of this measurement scheme is the magnesium oxide (MgO) films with respect to the application of the films in the display industries. The density of state in the valence bands of MgO film and MgO film with a functional layer (FL) deposited over a dielectric surface reveals that the density peak of film with a FL is considerably less than that of film, thereby indicating a better performance of MgO film with functional layer in display devices. The second example of the measurement is the boron-zinc oxide (BZO) films with respect to the application of the films to the development of solar cells. The measurement of density of state in BZO film suggests that a high concentration of boron impurity in BZO films may enhance the transition of electrons and holes through the band gap from the valence to the conduction band in zinc oxide crystals; thereby improving the conductivity of the film. Secondary electron emission by the Auger neutralization of ions is highly instrumental for the determination of the density of states in the valence band of dielectric materials.

The electronic band parameters calculated by the Kronig-Penney method for Cd1-xZnxS quantum dot superlattices

International Nuclear Information System (INIS)

Sakly, A.; Safta, N.; Mejri, H.; Lamine, A. Ben

2009-01-01

This work reports on a theoretical study of superlattices based on Cd 1-x Zn x S quantum dots embedded in an insulating material. We show, in particular, how this system can be assumed to a series of flattened cylindrical quantum dots with a finite barrier height at the boundary. In this paper, are also reviewed the approximations needed to calculate the band edges of the Cd 1-x Zn x S superlattices with use of the Kronig-Penney model. The electronic states and the electron effective masses of both Γ 1 - and Γ 2 -minibands have been computed as a function of zinc composition for different inter-quantum dot separations. As is found, the CdS system is appropriate to give rise a superlattice behavior for conduction electrons in a relatively large range of inter-sheet separations. An attempt to explain the electron band parameters calculated will be presented.

A theoretical study of pressure-induced phase transitions and electronic band structure of anti-A-sesquioxide type γ-Be3N2

International Nuclear Information System (INIS)

Paliwal, Uttam; Joshi, Kunj Bihari

2011-01-01

Structural parameters and electronic band structure of anti-A-sesquioxide (aAs) type γ-Be 3 N 2 are presented following the first-principles linear combination of atomic orbitals method within the framework of a posteriori density-functional theory implemented in the CRYSTAL code. Pressure-induced phase transitions among the four polymorphs α, β, cubic-γ and aAs-γ of Be 3 N 2 are examined. Enthalpy-pressure curves do not show the possibility of pressure-induced structural phase transition to the cubic-γ phase. However, α → aAs-γ and β → aAs-γ structural phase transitions are observed at 139 GPa and 93 GPa, respectively. Band structure calculations predict that aAs-γ Be 3 N 2 is an indirect semiconductor with 4.73 eV bandgap at L point. Variation of bandgap with pressure and deformation potentials are studied for the α, β and aAs-γ polymorphs. Pressure-dependent band structure calculations reveal that, within the low-pressure limit, bandgaps of β and aAs-γ increase with pressure unlike α-Be 3 N 2 .

The Development of Layered Photonic Band Gap Structures Using a Micro-Transfer Molding Technique

International Nuclear Information System (INIS)

Kevin Jerome Sutherland

2001-01-01

Photonic band gap (PBG) crystals are periodic dielectric structures that manipulate electromagnetic radiation in a manner similar to semiconductor devices manipulating electrons. Whereas a semiconductor material exhibits an electronic band gap in which electrons cannot exist, similarly, a photonic crystal containing a photonic band gap does not allow the propagation of specific frequencies of electromagnetic radiation. This phenomenon results from the destructive Bragg diffraction interference that a wave propagating at a specific frequency will experience because of the periodic change in dielectric permitivity. This gives rise to a variety of optical applications for improving the efficiency and effectiveness of opto-electronic devices. These applications are reviewed later. Several methods are currently used to fabricate photonic crystals, which are also discussed in detail. This research involves a layer-by-layer micro-transfer molding ((mu)TM) and stacking method to create three-dimensional FCC structures of epoxy or titania. The structures, once reduced significantly in size can be infiltrated with an organic gain media and stacked on a semiconductor to improve the efficiency of an electronically pumped light-emitting diode. Photonic band gap structures have been proven to effectively create a band gap for certain frequencies of electro-magnetic radiation in the microwave and near-infrared ranges. The objective of this research project was originally two-fold: to fabricate a three dimensional (3-D) structure of a size scaled to prohibit electromagnetic propagation within the visible wavelength range, and then to characterize that structure using laser dye emission spectra. As a master mold has not yet been developed for the micro transfer molding technique in the visible range, the research was limited to scaling down the length scale as much as possible with the current available technology and characterizing these structures with other methods

The Development of Layered Photonic Band Gap Structures Using a Micro-Transfer Molding Technique

Energy Technology Data Exchange (ETDEWEB)

Sutherland, Kevin Jerome [Iowa State Univ., Ames, IA (United States)

2001-01-01

Photonic band gap (PBG) crystals are periodic dielectric structures that manipulate electromagnetic radiation in a manner similar to semiconductor devices manipulating electrons. Whereas a semiconductor material exhibits an electronic band gap in which electrons cannot exist, similarly, a photonic crystal containing a photonic band gap does not allow the propagation of specific frequencies of electromagnetic radiation. This phenomenon results from the destructive Bragg diffraction interference that a wave propagating at a specific frequency will experience because of the periodic change in dielectric permitivity. This gives rise to a variety of optical applications for improving the efficiency and effectiveness of opto-electronic devices. These applications are reviewed later. Several methods are currently used to fabricate photonic crystals, which are also discussed in detail. This research involves a layer-by-layer micro-transfer molding ({mu}TM) and stacking method to create three-dimensional FCC structures of epoxy or titania. The structures, once reduced significantly in size can be infiltrated with an organic gain media and stacked on a semiconductor to improve the efficiency of an electronically pumped light-emitting diode. Photonic band gap structures have been proven to effectively create a band gap for certain frequencies of electro-magnetic radiation in the microwave and near-infrared ranges. The objective of this research project was originally two-fold: to fabricate a three dimensional (3-D) structure of a size scaled to prohibit electromagnetic propagation within the visible wavelength range, and then to characterize that structure using laser dye emission spectra. As a master mold has not yet been developed for the micro transfer molding technique in the visible range, the research was limited to scaling down the length scale as much as possible with the current available technology and characterizing these structures with other methods.

Experimental studies on the electronic structure of pyrite FeS2 films prepared by thermally sulfurizing iron films

International Nuclear Information System (INIS)

Zhang Hui; Wang Baoyi; Zhang Rengang; Zhang Zhe; Wei Long; Qian Haijie; Su Run; Kui Rexi

2006-01-01

Pyrite FeS 2 films have been prepared by thermally sulfurizing iron films deposited by magnetron sputtering. The electronic structures were studies by X-ray absorption near edge structure and X-ray photoemission spectrum. The results show that an S 3p valence band with relatively higher intensity compared to the calculation exists in 2-10 eV range and a high density below the Fermi level of Fe 3d states were detected. A second gap of 2.8 eV in the unoccupied density of states was found above the conduction band which was 2.4 eV by experimentally calculation. The difference between t 2g and e g which were formed in an octahedral crystal field was computed to be 2.1 eV. (authors)

Low-temperature growth and electronic structures of ambipolar Yb-doped zinc tin oxide transparent thin films

Science.gov (United States)

Oh, Seol Hee; Ferblantier, Gerald; Park, Young Sang; Schmerber, Guy; Dinia, Aziz; Slaoui, Abdelilah; Jo, William

2018-05-01

The compositional dependence of the crystal structure, optical transmittance, and surface electric properties of the zinc tin oxide (Zn-Sn-O, shortened ZTO) thin films were investigated. ZTO thin films with different compositional ratios were fabricated on glass and p-silicon wafers using radio frequency magnetron sputtering. The binding energy of amorphous ZTO thin films was examined by a X-ray photoelectron spectroscopy. The optical transmittance over 70% in the visible region for all the ZTO films was observed. The optical band gap of the ZTO films was changed as a result of the competition between the Burstein-Moss effect and renormalization. An electron concentration in the films and surface work function distribution were measured by a Hall measurement and Kelvin probe force microscopy, respectively. The mobility of the n- and p-type ZTO thin films have more than 130 cm2/V s and 15 cm2/V s, respectively. We finally constructed the band structure which contains band gap, work function, and band edges such as valence band maximum and conduction band minimum of ZTO thin films. The present study results suggest that the ZTO thin film is competitive compared with the indium tin oxide, which is a representative material of the transparent conducting oxides, regarding optoelectronic devices applications.

Wide-gap layered oxychalcogenide semiconductors: Materials, electronic structures and optoelectronic properties

International Nuclear Information System (INIS)

Ueda, Kazushige; Hiramatsu, Hidenori; Hirano, Masahiro; Kamiya, Toshio; Hosono, Hideo

2006-01-01

Applying the concept of materials design for transparent conductive oxides to layered oxychalcogenides, several p-type and n-type layered oxychalcogenides were proposed as wide-gap semiconductors and their basic optical and electrical properties were examined. The layered oxychalcogenides are composed of ionic oxide layers and covalent chalcogenide layers, which bring wide-gap and conductive properties to these materials, respectively. The electronic structures of the materials were examined by normal/inverse photoemission spectroscopy and energy band calculations. The results of the examinations suggested that these materials possess unique features more than simple wide-gap semiconductors. Namely, the layered oxychalcogenides are considered to be extremely thin quantum wells composed of the oxide and chalcogenide layers or 2D chalcogenide crystals/molecules embedded in an oxide matrix. Observation of step-like absorption edges, large band gap energy and large exciton binding energy demonstrated these features originating from 2D density of states and quantum size effects in these layered materials

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes

International Nuclear Information System (INIS)

Hu, Wei; Yang, Chao; Lin, Lin; Yang, Jinlong

2014-01-01

With the help of the recently developed SIESTA-pole (Spanish Initiative for Electronic Simulations with Thousands of Atoms) - PEXSI (pole expansion and selected inversion) method [L. Lin, A. García, G. Huhs, and C. Yang, J. Phys.: Condens. Matter 26, 305503 (2014)], we perform Kohn-Sham density functional theory calculations to study the stability and electronic structure of hydrogen passivated hexagonal graphene nanoflakes (GNFs) with up to 11 700 atoms. We find the electronic properties of GNFs, including their cohesive energy, edge formation energy, highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap, edge states, and aromaticity, depend sensitively on the type of edges (armchair graphene nanoflakes (ACGNFs) and zigzag graphene nanoflakes (ZZGNFs)), size and the number of electrons. We observe that, due to the edge-induced strain effect in ACGNFs, large-scale ACGNFs’ edge formation energy decreases as their size increases. This trend does not hold for ZZGNFs due to the presence of many edge states in ZZGNFs. We find that the energy gaps E g of GNFs all decay with respect to 1/L, where L is the size of the GNF, in a linear fashion. But as their size increases, ZZGNFs exhibit more localized edge states. We believe the presence of these states makes their gap decrease more rapidly. In particular, when L is larger than 6.40 nm, we find that ZZGNFs exhibit metallic characteristics. Furthermore, we find that the aromatic structures of GNFs appear to depend only on whether the system has 4N or 4N + 2 electrons, where N is an integer

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes

Energy Technology Data Exchange (ETDEWEB)

Hu, Wei, E-mail: whu@lbl.gov, E-mail: linlin@lbl.gov, E-mail: cyang@lbl.gov, E-mail: jlyang@ustc.edu.cn; Yang, Chao, E-mail: whu@lbl.gov, E-mail: linlin@lbl.gov, E-mail: cyang@lbl.gov, E-mail: jlyang@ustc.edu.cn [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Lin, Lin, E-mail: whu@lbl.gov, E-mail: linlin@lbl.gov, E-mail: cyang@lbl.gov, E-mail: jlyang@ustc.edu.cn [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Mathematics, University of California, Berkeley, California 94720 (United States); Yang, Jinlong, E-mail: whu@lbl.gov, E-mail: linlin@lbl.gov, E-mail: cyang@lbl.gov, E-mail: jlyang@ustc.edu.cn [Hefei National Laboratory for Physical Sciences at Microscale and Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)

2014-12-07

With the help of the recently developed SIESTA-pole (Spanish Initiative for Electronic Simulations with Thousands of Atoms) - PEXSI (pole expansion and selected inversion) method [L. Lin, A. García, G. Huhs, and C. Yang, J. Phys.: Condens. Matter 26, 305503 (2014)], we perform Kohn-Sham density functional theory calculations to study the stability and electronic structure of hydrogen passivated hexagonal graphene nanoflakes (GNFs) with up to 11 700 atoms. We find the electronic properties of GNFs, including their cohesive energy, edge formation energy, highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap, edge states, and aromaticity, depend sensitively on the type of edges (armchair graphene nanoflakes (ACGNFs) and zigzag graphene nanoflakes (ZZGNFs)), size and the number of electrons. We observe that, due to the edge-induced strain effect in ACGNFs, large-scale ACGNFs’ edge formation energy decreases as their size increases. This trend does not hold for ZZGNFs due to the presence of many edge states in ZZGNFs. We find that the energy gaps E{sub g} of GNFs all decay with respect to 1/L, where L is the size of the GNF, in a linear fashion. But as their size increases, ZZGNFs exhibit more localized edge states. We believe the presence of these states makes their gap decrease more rapidly. In particular, when L is larger than 6.40 nm, we find that ZZGNFs exhibit metallic characteristics. Furthermore, we find that the aromatic structures of GNFs appear to depend only on whether the system has 4N or 4N + 2 electrons, where N is an integer.

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes.

Science.gov (United States)

Hu, Wei; Lin, Lin; Yang, Chao; Yang, Jinlong

2014-12-07

With the help of the recently developed SIESTA-pole (Spanish Initiative for Electronic Simulations with Thousands of Atoms) - PEXSI (pole expansion and selected inversion) method [L. Lin, A. García, G. Huhs, and C. Yang, J. Phys.: Condens. Matter 26, 305503 (2014)], we perform Kohn-Sham density functional theory calculations to study the stability and electronic structure of hydrogen passivated hexagonal graphene nanoflakes (GNFs) with up to 11,700 atoms. We find the electronic properties of GNFs, including their cohesive energy, edge formation energy, highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap, edge states, and aromaticity, depend sensitively on the type of edges (armchair graphene nanoflakes (ACGNFs) and zigzag graphene nanoflakes (ZZGNFs)), size and the number of electrons. We observe that, due to the edge-induced strain effect in ACGNFs, large-scale ACGNFs' edge formation energy decreases as their size increases. This trend does not hold for ZZGNFs due to the presence of many edge states in ZZGNFs. We find that the energy gaps E(g) of GNFs all decay with respect to 1/L, where L is the size of the GNF, in a linear fashion. But as their size increases, ZZGNFs exhibit more localized edge states. We believe the presence of these states makes their gap decrease more rapidly. In particular, when L is larger than 6.40 nm, we find that ZZGNFs exhibit metallic characteristics. Furthermore, we find that the aromatic structures of GNFs appear to depend only on whether the system has 4N or 4N + 2 electrons, where N is an integer.

High-resolution parallel electron energy-loss spectroscopy of MnL2,3-edges in inorganic manganese compounds

International Nuclear Information System (INIS)

Garvie, L.A.J.; Craven, A.J.

1994-01-01

Parallel electron energy-loss spectroscopy (PEELS) in a scanning transmission electron microscope (STEM) was used to record the Mn L 2,3 -edges from a range of natural and synthetic manganese containing materials, covering valences 0, II, III, IV and VII, with an energy resolution of ca. 0.5 eV. The Mn L 2,3 electron-loss near-edge structure (ELNES) of these edges provided a sensitive fingerprint of its valence. The Mn 2+ L 2,3 -edges show little sensitivity to the local site symmetry of the ligands surrounding the manganese. This is illustrated by comparing the Mn L 2,3 -edges from 4-, 6-and 8-fold coordinated Mn 2+ . In contrast, the Mn L 3 -edges from Mn 3+ and Mn 4+ containing minerals exhibited ELNES that are interpreted in terms of a crystals-field splitting of the 3d electrons, governed by the symmetry of the surrounding ligands. The Mn L 3 -edges for octahedrally coordinated Mn 2+ , Mn 3+ and Mn 4+ showed variations in their ELNES that were sensitive to the crystal-field strength. The crystal-field strength (10Q) was measured from these edges and compared very well with published optically determinted values. The magnitude of 10Dq measured from the Mn L 3 -edges and their O K-edge prepeaks of the manganese oxides were almost identical. This further confirms that the value of 10Dq measured at the Mn L 3 -edge is correct. Selected spectra are compared with theoretical 2p atomic multiplet spectra and the differences and similarities are explained in terms of the covalency and site symmetry of the manganese. The Mn L 3 -edges allow the valence of the manganese to be ascertained, even in multivalent state materials, and can also be used to dtermin 10Dq. (orig.)

Electronic structure of SnS deduced from photoelectron spectra and band-structure calculations

NARCIS (Netherlands)

Ettema, A.R.H.F.; Groot, R.A. de; Haas, C.; Turner, T.S.

1992-01-01

SnS is a layer compound with a phase transition from a high-temperature β phase to a low-temperature α phase with a lower symmetry. Ab initio band-structure calculations are presented for both phases. The calculations show that the charge distributions in the two phases are very similar. However,

Growth optimization and electronic structure of ultrathin CoO films on Ag(001): A LEED and photoemission study

Science.gov (United States)

Barman, Sukanta; Menon, Krishnakumar S. R.

2018-04-01

We present here a detailed growth optimization of CoO thin film on Ag(001) involving the effects of different growth parameters on the electronic structure. A well-ordered stoichiometric growth of 5 ML CoO film has been observed at 473 K substrate temperature and 1 × 10-6 mbar oxygen partial pressure. The growth at lower substrate temperature and oxygen partial pressure show non-stoichiometric impurity phases which have been investigated further to correlate the growth parameters with surface electronic structure. The coverage dependent valence band electronic structure of the films grown at optimized condition reveals the presence of interfacial states near the Fermi edge (EF) for lower film coverages. Presence of interfacial states in the stoichiometric films rules out their defect-induced origin. We argue that this is an intrinsic feature of transition metal monoxides like NiO, CoO, MnO in the low coverage regime.

Local coordination structure and electronic structure of the large electron mobility amorphous oxide semiconductor In-Ga-Zn-O: Experiment and ab initio calculations

International Nuclear Information System (INIS)

Nomura, Kenji; Ohta, Hiromichi; Hirano, Masahiro; Kamiya, Toshio; Uruga, Tomoya; Hosono, Hideo

2007-01-01

Ionic amorphous oxide semiconductors (IAOSs) are new materials for flexible thin film transistors that exhibit field-effect mobilities of ∼10 cm 2 V -1 s -1 [K. Nomura et al., Nature 488, 432 (2004)]. The local coordination structure in an IAOS, In-Ga-Zn-O (a-IGZO), was examined using extended x-ray absorption fine structure analysis combined with ab initio calculations. The short-range ordering and coordination structures in a-IGZO are similar to those in the corresponding crystalline phase, InGaZnO 4 , and edge-sharing structures consisting of In-O polyhedra remain in the amorphous structure. The In 3+ 5s orbitals form an extended state with a band effective mass of ∼0.2m e at the conduction band bottom

Structural, magnetic and electronic structure properties of Co doped ZnO nanoparticles

International Nuclear Information System (INIS)

Kumar, Shalendra; Song, T.K.; Gautam, Sanjeev; Chae, K.H.; Kim, S.S.; Jang, K.W.

2015-01-01

Highlights: • XRD and HR-TEM results show the single phase nature of Co doped ZnO nanoparticles. • XMCD and dc magnetization results indicate the RT-FM in Co doped ZnO nanoparticles. • Co L 3,2 NEXAFS spectra infer that Co ions are in 2+ valence state. • O K edge NEXAFS spectra show that O vacancy increases with Co doping in ZnO. - Abstract: We reported structural, magnetic and electronic structure studies of Co doped ZnO nanoparticles. Doping of Co ions in ZnO host matrix has been studied and confirmed using various methods; such as X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), energy dispersed X-ray (EDX), high resolution transmission electron microscopy (HR-TEM), Fourier transform infrared spectroscopy (FT-IR), near edge X-ray absorption fine structure (NEXAFS) spectroscopy, magnetic hysteresis loop measurements and X-ray magnetic circular dichroism (XMCD). From the XRD and HR-TEM results, it is observed that Co doped ZnO nanoparticles have single phase nature with wurtzite structure and exclude the possibility of secondary phase formation. FE-SEM and TEM micrographs show that pure and Co doped nanoparticles are nearly spherical in shape. O K edge NEXAFS spectra indicate that O vacancies increase with Co doping. The Co L 3,2 edge NEXAFS spectra revealed that Co ions are in 2+ valence state. DC magnetization hysteresis loops and XMCD results clearly showed the intrinsic origin of temperature ferromagnetism in Co doped ZnO nanoparticles

Relativistic quasiparticle band structures of Mg2Si, Mg2Ge, and Mg2Sn: Consistent parameterization and prediction of Seebeck coefficients

Science.gov (United States)

Shi, Guangsha; Kioupakis, Emmanouil

2018-02-01

We apply density functional and many-body perturbation theory calculations to consistently determine and parameterize the relativistic quasiparticle band structures of Mg2Si, Mg2Ge, and Mg2Sn, and predict the Seebeck coefficient as a function of doping and temperature. The quasiparticle band gaps, including spin-orbit coupling effects, are determined to be 0.728 eV, 0.555 eV, and 0.142 eV for Mg2Si, Mg2Ge, and Mg2Sn, respectively. The inclusion of the semicore electrons of Mg, Ge, and Sn in the valence is found to be important for the accurate determination of the band gaps of Mg2Ge and Mg2Sn. We also developed a Luttinger-Kohn Hamiltonian and determined a set of band parameters to model the near-edge relativistic quasiparticle band structure consistently for all three compounds that can be applied for thermoelectric device simulations. Our calculated values for the Seebeck coefficient of all three compounds are in good agreement with the available experimental data for a broad range of temperatures and carrier concentrations. Our results indicate that quasiparticle corrections are necessary for the accurate determination of Seebeck coefficients at high temperatures at which bipolar transport becomes important.

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

Energy Technology Data Exchange (ETDEWEB)

Chen Feng [Xi' an Jiaotong University, Xi' an, Shaanxi 710049 (China); Euaruksakul, Chanan; Himpsel, F J; Lagally, Max G [University of Wisconsin-Madison, Madison, WI 53706 (United States); Liu Zheng; Liu Feng, E-mail: lagally@engr.wisc.edu [University of Utah, Salt Lake City, UT 84112 (United States)

2011-08-17

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

Edge separation using diffraction anomalous fine structure

International Nuclear Information System (INIS)

Ravel, B.; Bouldin, C.E.; Renevier, H.; Hodeau, J.L.; Berar, J.F.

1999-01-01

We exploit the crystallographic sensitivity of the Diffraction Anomalous Fine-Structure (DAFS) measurement to separate the fine structure contributions of different atomic species with closely spaced resonant energies. In BaTiO 3 the Ti K edge and Ba Lm edges are separated by 281 eV, or about 8.2 Angstrom -1 ), thus severely limiting the information content of the Ti K edge signal. Using the site selectivity of DAFS we can separate the two fine structure spectra using an iterative Kramers-Kronig method, thus extending the range of the Ti K edge spectrum. This technique has application to many rare earth/transition metal compounds, including many magnetic materials of technological significance for which K and L edges overlap in energy. (au)

Steering Charge Kinetics of Tin Niobate Photocatalysts: Key Roles of Phase Structure and Electronic Structure.

Science.gov (United States)

Huang, Shushu; Wang, Chunyan; Sun, Hao; Wang, Xiaojing; Su, Yiguo

2018-05-23

Tin niobate photocatalysts with the phase structures of froodite (SnNb 2 O 6 ) and pyrochlore (Sn 2 Nb 2 O 7 ) were obtained by a facile solvothermal method in order to explore the impact of phase structure and electronic structure on the charge kinetics and photocatalytic performance. By employing tin niobate as a model compound, the effects of phase structure over electronic structure, photocatalytic activity toward methyl orange solution and hydrogen evolution were systematically investigated. It is found that the variation of phase structure from SnNb 2 O 6 to Sn 2 Nb 2 O 7 accompanied with modulation of particle size and band edge potentials that has great consequences on photocatalytic performance. In combination with the electrochemical impedance spectroscopy (EIS), transient photocurrent responses, transient absorption spectroscopy (TAS), and the analysis of the charge-carrier dynamics suggested that variation of electronic structure has great impacts on the charge separation and transfer rate of tin niobate photocatalysts and the subsequent photocatalytic performance. Moreover, the results of the X-ray photoelectron spectroscopy (XPS) indicated that the existent of Sn 4+ species in Sn 2 Nb 2 O 7 could result in a decrease in photocatalytic activity. Photocatalytic test demonstrated that the SnNb 2 O 6 (froodite) catalyst possesses a higher photocatalytic activity toward MO degradation and H 2 evolution compared with the sample of Sn 2 Nb 2 O 7 (pyrochlore). On the basis of spin resonance measurement and trapping experiment, it is expected that photogenerated holes, O 2 -• , and OH • active species dominate the photodegradation of methyl orange.

Energetic electron measurements in the edge of a reversed-field pinch

International Nuclear Information System (INIS)

Ingraham, J.C.; Ellis, R.F.; Downing, J.N.; Munson, C.P.; Weber, P.G.; Wurden, G.A.

1990-01-01

The edge plasma of the ZT-40M [Fusion Technol. 8, 1571 (1985)] reversed-field pinch has been studied using a combination of three different plasma probes: a double-swept Langmuir probe, an electrostatic energy analyzer, and a calorimeter--Langmuir probe. The edge plasma has been measured both with and without a movable graphite tile limiter present nearby in the plasma. Without a limiter a fast nonthermal tail of electrons (T congruent 350 eV) is detected in the edge plasma with nearly unidirectional flow along B and having a density between 2% and 10% of the cold edge plasma (T congruent 20 eV). The toroidal sense of this fast electron flow is against the force of the applied electric field. A large power flux along B is measured flowing in the same direction as the fast electrons and is apparently carried by the fast electrons. With the limiter present the fast electrons are still detected in the plasma, but are strongly attenuated in the shadow of the limiter. The measured scrape-off lengths for both the fast electrons and the cold plasma indicate cross-field transport at the rate of, or less than, Bohm diffusion. Estimates indicate that the fast electrons could carry the reversed-field pinch current density at the edge and, from the measured transverse diffusion rates, could also account for the electron energy loss channel in ZT-40 M. The long mean-free-path kinetic nature of these fast electrons suggests that a kinetic process, rather than a magnetohydrodynamic process that is based upon a local Ohm's law formulation, is responsible for their generation

Electronic states of graphene nanoribbons and analytical solutions

Directory of Open Access Journals (Sweden)

Katsunori Wakabayashi, Ken-ichi Sasaki, Takeshi Nakanishi and Toshiaki Enoki

2010-01-01

Full Text Available Graphene is a one-atom-thick layer of graphite, where low-energy electronic states are described by the massless Dirac fermion. The orientation of the graphene edge determines the energy spectrum of π-electrons. For example, zigzag edges possess localized edge states with energies close to the Fermi level. In this review, we investigate nanoscale effects on the physical properties of graphene nanoribbons and clarify the role of edge boundaries. We also provide analytical solutions for electronic dispersion and the corresponding wavefunction in graphene nanoribbons with their detailed derivation using wave mechanics based on the tight-binding model. The energy band structures of armchair nanoribbons can be obtained by making the transverse wavenumber discrete, in accordance with the edge boundary condition, as in the case of carbon nanotubes. However, zigzag nanoribbons are not analogous to carbon nanotubes, because in zigzag nanoribbons the transverse wavenumber depends not only on the ribbon width but also on the longitudinal wavenumber. The quantization rule of electronic conductance as well as the magnetic instability of edge states due to the electron–electron interaction are briefly discussed.

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

Science.gov (United States)

Dixit, H; Lamoen, D; Partoens, B

2013-01-23

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

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

Science.gov (United States)

Lim, A; Foulkes, W M C; Horsfield, A P; Mason, D R; Schleife, A; Draeger, E W; Correa, A A