Electronic structure of the Peierls compound K0.9Mo6O17

2002 ◽  
Vol 12 (9) ◽  
pp. 95-96
Author(s):  
H. Guyot ◽  
H. Balaska ◽  
J. Marcus
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Valence Band ◽  
Conduction Band ◽  
Room Temperature ◽  
Two Dimensional ◽  
Conduction Electrons ◽  
Peierls Transition ◽  
Good Agreement

The purple potassium bronze of molybdenum is a quasi two-dimensional compound showing a Peierls transition at 120 K. This transition is driven by the properties of the conduction electrons. In order to confirm the nature of the transition, we have investigated at room temperature the electronic structure of this oxide and established its band structure in the ΓK direction. A weak conduction band is detected, well separated from the valence band by a depleted region. The valence band shows several structures attributed to oxygen-type states and to the K3p shallow core level. The structures of the conduction band reveal the presence of at least two bands crossing the Fermi level, in relatively good agreement with the calculated band structure.

The semiconductor-electrolyte interface

1996 ◽  
Author(s):  
Wolfgang Schmickler
Keyword(s):  
Electronic Structure ◽  
Fermi Level ◽  
Band Gap ◽  
Electric Current ◽  
Valence Band ◽  
Conduction Band ◽  
Electronic States ◽  
Electrochemical Reactions ◽  
Electrochemical Interface ◽  
Semiconductor Chips

Many naturally occurring substances, in particular the oxide films that form spontaneously on some metals, are semiconductors. Also, electrochemical reactions are used in the production of semiconductor chips, and recently semiconductors have been used in the construction of electrochemical photocells. So there are good technological reasons to study the interface between a semiconductor and an electrolyte. Our main interest, however, lies in more fundamental questions: How does the electronic structure of the electrode influence the properties of the electrochemical interface, and how does it affect electrochemical reactions? What new processes can occur at semiconductors that are not known from metals? We begin by recapitulating a few facts about semiconductors. Electronic states in a perfect semiconductor are delocalized just as in metals, and there are bands of allowed electronic energies. According to a well-known theorem, bands that are either completely filled or completely empty do not contribute to the conductivity. In semiconductors the current-carrying bands do not overlap as they do in metals; they are separated by the band gap, and the Fermi level lies right in this gap. The band below the Fermi level, which at T = 0 is completely filled, is known as the valence band; the band above, which is empty at T = 0, is the conduction band. In a pure or intrinsic semiconductor, the Fermi level is close to the center of the band gap. At room temperature a few electrons are excited from the valence into the conduction band, leaving behind electron vacancies or holes (denoted by h+). The electric current is carried by electrons in the conduction band and holes in the valence band. The concentrations nc of the conduction electrons and pv of the holes are determined from Fermi statistics.

scholarly journals Tuning Electronic Properties of the SiC-GeC Bilayer by External Electric Field: A First-Principles Study

Micromachines ◽  
2019 ◽  
Vol 10 (5) ◽  
pp. 309
Author(s):  
Min Luo ◽  
Bin Yu ◽  
Yu-e Xu
Keyword(s):  
Band Structure ◽  
Electric Field ◽  
Fermi Level ◽  
Electronic Properties ◽  
External Electric Field ◽  
Valence Band ◽  
Conduction Band ◽  
First Principles ◽  
First Principles Calculations ◽  
Direct Bandgap

First-principles calculations were used to investigate the electronic properties of the SiC/GeC nanosheet (the thickness was about 8 Å). With no electric field (E-field), the SiC/GeC nanosheet was shown to have a direct bandgap of 1.90 eV. In the band structure, the valence band of the SiC/GeC nanosheet was mainly made up of C-p, while the conduction band was mainly made up of C-p, Si-p, and Ge-p, respectively. Application of the E-field to the SiC/GeC nanosheet was found to facilitate modulation of the bandgap, regularly reducing it to zero, which was linked to the direction and strength of the E-field. The major bandgap modulation was attributed to the migration of C-p, Si-p, and Ge-p orbitals around the Fermi level. Our conclusions might give some theoretical guidance for the development and application of the SiC/GeC nanosheet.

Structural and Electronic Structure of SnO2 by the First-Principle Study

2012 ◽  
Vol 725 ◽  
pp. 265-268 ◽  
Author(s):  
Minoru Oshima ◽  
Kenji Yoshino
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Valence Band ◽  
Conduction Band ◽  
Valence Band Maximum ◽  
First Principle ◽  
Band Maximum ◽  
First Principle Calculations ◽  
Calculation Results ◽  
Good Agreement

We performed first-principle calculations to investigate the effects of F, Cl and Sb impurities on the electronic properties of SnO2. We obtained, firstly, the electronic structure of SnO2, a valence band maximum of SnO2is an O 2p orbital and a conduction band minimum was an antibonding Sn 5s and O 2p orbitals dominantly. Secondly, those impurites doped SnO2was obtained the electronic structure. The F, Cl and Sb impurities as n-type dopants exhibited shallow donors. This calculation results were in good agreement with our prvious experiment that we obtained the low resistivity SnO2.

Magnetic Ground State and Electronic Structure Calculations of PbMnO3 Using DFT

2014 ◽  
Vol 895 ◽  
pp. 420-423 ◽  
Author(s):  
Sathya Sheela Subramanian ◽  
Baskaran Natesan
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Ground State ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Magnetic Ground State ◽  
Electronic Band ◽  
Structure Calculations ◽  
Centrosymmetric Structure

Structural optimization, magnetic ground state and electronic structure calculations of tetragonal PbMnO3have been carried out using local density approximation (LDA) implementations of density functional theory (DFT). Structural optimizations were done on tetragonal P4mm (non-centrosymmetric) and P4/mmm (centrosymmetric) structures using experimental lattice parameters and our results indicate that P4mm is more stable than P4/mmm. In order to determine the stable magnetic ground state of PbMnO3, total energies for different magnetic configurations such as nonmagnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM) were computed for both P4mm and P4/mmm structures. The total energy results reveal that the FM non-centrosymmetric structure is found to be the most stable magnetic ground state. The electronic band structure, density of states (DOS) and the electron localization function (ELF) were calculated for the stable FM structure. ELF revealed the distorted non-centrosymmetric structure. The band structure and DOS for the majority spins of FM PbMnO3showed no band gap at the Fermi level. However, a gap opens up at the Fermi level in minority spin channel suggesting that it could be a half-metal and a potential spintronic candidate.

scholarly journals Transformation Between 2D and 3D Covalent Organic Frameworks via Reversible [2+2] Cycloaddition

2020 ◽  
Author(s):  
Thaksen Jadhav ◽  
Yuan Fang ◽  
Cheng-Hao Liu ◽  
Afshin Dadvand ◽  
Ehsan Hamzehpoor ◽  
...  
Keyword(s):  
Band Structure ◽  
Absorption Edge ◽  
Room Temperature ◽  
Three Dimensional ◽  
Cross Linking ◽  
Two Dimensional ◽  
Covalent Organic Frameworks ◽  
Doping Behavior ◽  
2D Polymers ◽  
2D And 3D

We report the first transformation between crystalline vinylene-linked two-dimensional (2D) polymers and crystalline cyclobutane-linked three-dimensional (3D) polymers. Specifically, absorption-edge irradiation of the 2D poly(arylenevinylene) covalent organic frameworks (COFs) results in topological [2+2] cycloaddition cross-linking the π-stacked layers in 3D COFs. The reaction is reversible and heating to 200°C leads to a cycloreversion while retaining the COF crystallinity. The resulting difference in connectivity is manifested in the change of mechanical and electronic properties, including exfoliation, blue-shifted UV-Vis absorption, altered luminescence, modified band structure and different acid-doping behavior. The Li-impregnated 2D and 3D COFs show a significant ion conductivity of 1.8×10<sup>−4</sup> S/cm and 3.5×10<sup>−5</sup> S/cm, respectively. Even higher room temperature proton conductivity of 1.7×10<sup>-2</sup> S/cm and 2.2×10<sup>-3</sup> S/cm was found for H<sub>2</sub>SO<sub>4</sub>-treated 2D and 3D COFs, respectively.

scholarly journals Moderate strain induced indirect bandgap and conduction electrons in MoS2 single layers

2019 ◽  
Vol 3 (1) ◽  
Author(s):  
János Pető ◽  
Gergely Dobrik ◽  
Gergő Kukucska ◽  
Péter Vancsó ◽  
Antal A. Koós ◽  
...  
Keyword(s):  
Charge Carrier ◽  
Fermi Level ◽  
Conduction Band ◽  
Carrier Density ◽  
Tensile Strain ◽  
Charge Carrier Density ◽  
Conduction Electrons ◽  
Metallic Character ◽  
Optical Bandgaps ◽  
Biaxial Tensile Strain

Abstract MoS2 single layers are valued for their sizeable direct bandgap at the heart of the envisaged electronic and optoelectronic applications. Here we experimentally demonstrate that moderate strain values (~2%) can already trigger an indirect bandgap transition and induce a finite charge carrier density in 2D MoS2 layers. A conclusive proof of the direct-to-indirect bandgap transition is provided by directly comparing the electronic and optical bandgaps of strained MoS2 single layers obtained from tunneling spectroscopy and photoluminescence measurements of MoS2 nanobubbles. Upon 2% biaxial tensile strain, the electronic gap becomes significantly smaller (1.45 ± 0.15 eV) than the optical direct gap (1.73 ± 0.1 eV), clearly evidencing a strain-induced direct to indirect bandgap transition. Moreover, the Fermi level can shift inside the conduction band already in moderately strained (~2%) MoS2 single layers conferring them a metallic character.

Electronic Structure and Surface Science of delta Plutonium

2003 ◽  
Vol 802 ◽  
Author(s):  
M. Butterfield ◽  
T. Durakiewicz ◽  
E. Guziewicz ◽  
J. J. Joyce ◽  
D. P. Moore ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Laser Ablation ◽  
High Resolution ◽  
Valence Band ◽  
Surface Science ◽  
Photoelectron Spectroscopy ◽  
Room Temperature ◽  
Instrument Resolution ◽  
Δ Phase

AbstractHigh resolution photoelectron spectroscopy (PES) studies were conducted on a δ-phase Plutonium sample cleaned by laser ablation and gas dosed with O2 and H2. The measurements were made with an instrument resolution of 60 meV and with the sample at 77 K. The PES data strongly support a model with Pu2O3 growth on the metal and then PuO2 growth on the Pu2O3 layer at this temperature. In vacuum, the PuO2 reduces to Pu2O3 at room temperature with a pressure of 6×10−11 Torr. In the case of H2 dosing the hydrogen appears to penetrate the surface and disrupt the valence band as evidenced by a drop in intensity of the peak at EF which is not accompanied by a drop in the main 5f manifold at ∼2eV.

A STUDY ON STRAIN AFFECTING ELECTRONIC STRUCTURE OF WURTZITE ZnO BY FIRST PRINCIPLES

2009 ◽  
Vol 23 (19) ◽  
pp. 2339-2352 ◽  
Author(s):  
LI BIN SHI ◽  
SHUANG CHENG ◽  
RONG BING LI ◽  
LI KANG ◽  
JIAN WEI JIN ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Band Structure ◽  
Valence Band ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Electron Density Difference ◽  
Different Strains

Density of states and band structure of wurtzite ZnO are calculated by the CASTEP program based on density functional theory and plane-wave pseudopotential method. The calculations are carried out in axial and unaxial strains, respectively. The results of density of states in different strains show that the bottom of the conduction band is always dominated by Zn 4s, and the top of valence band is always dominated by O 2p. The variation of the band gap calculated from band structure is also discussed. In addition, p-d repulsion is used in investigating the variation of the top of the valence band in different strains and the results can be verified by electron density difference.

scholarly journals Ab initioStudies of Electronic Structure of Defects in PbTe

2005 ◽  
Vol 864 ◽  
Author(s):  
Salameh Ahmad ◽  
Daniel Bilc ◽  
S.D. Mahanti ◽  
M.G. Kanatzidis
Keyword(s):  
Electronic Structure ◽  
Valence Band ◽  
Conduction Band ◽  
Density Of States ◽  
Resonance State ◽  
Interesting Case ◽  
The Other ◽  
Defect States ◽  
Strong Resonance ◽  
Structure Calculations

AbstractAb initioelectronics structure calculations have been carried out in a series of RPb2n-1Te2n, n=16, compounds to understand the nature of “defect” states introduced by R where R = vacancy, monovalent Na, K, Rb, Cs, Ag atoms and divalent Cd atoms. We find that the density of states (DOS) near the top of the valence band and the bottom of the conduction band get significantly modified. The Na atom seems to perturb this region least (ideal acceptor in PbTe) and the other monovalent atoms enhance the DOS near the top of the valence band. Cd is an interesting case, since it introduces a strong resonance state near the bottom of the conduction band.

Bulk and Surface Electronic Structure of GaN Measured Using Angle-Resolved Photoemission, Soft X-ray Emission and Soft X-ray Absorption

1996 ◽  
Vol 449 ◽  
Author(s):  
Kevin E. Smith ◽  
Sarnjeet S Dhesi ◽  
Laurent-C. Duda ◽  
Cristian B Stagarescu ◽  
J. H. Guo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Valence Band ◽  
Absorption Spectra ◽  
Conduction Band ◽  
Brillouin Zone ◽  
Emission Spectra ◽  
Partial Density ◽  
High Symmetry ◽  
X Ray ◽  
X Ray Absorption

ABSTRACTThe electronic structure of thin film wurtzite GaN has been studied using a combination of angle resolved photoemission, soft x-ray absorption and soft x-ray emission spectroscopies. We have measured the bulk valence and conduction band partial density of states by recording Ga L- and N K- x-ray emission and absorption spectra. We compare the x-ray spectra to a recent ab initio calculation and find good overall agreement. The x-ray emission spectra reveal that the top of the valence band is dominated by N 2p states, while the x-ray absorption spectra show the bottom of the conduction band as a mixture of Ga 4s and N 2p states, again in good agreement with theory. However, due to strong dipole selection rules we can also identify weak hybridization between Ga 4s- and N 2p-states in the valence band. Furthermore, a component to the N K-emission appears at approximately 19.5 eV below the valence band maximum and can be identified as due to hybridization between N 2p and Ga 3d states. We report preliminary results of a study of the full dispersion of the bulk valence band states along high symmetry directions of the bulk Brillouin zone as measured using angle resolved photoemission. Finally, we tentatively identify a non-dispersive state at the top of the valence band in parts of the Brillouin zone as a surface state.

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