Ga和Sb纳米线声子结构和电子-声子相互作用的第一性原理研究

基于密度泛函理论的第一性原理方法,系统研究了Ga和Sb纳米线的电子能带结构和声子结构以及电子-声子耦合(EPC)作用.通过对声子的完整Brillouin区分析来研究纳米线的结构稳定性.结果表明,所考察的纳米线显示出不稳定性,不稳定声子波矢远离Brillouin区中心.与通常的Peierls变形机理相比,不稳定的横向声子模会导致一种无开口带隙的相变.Sb比Ga纳米线的EPC要强很多,并且横向变形导致的锯齿形结构使纳米线中的电子-声子相互作用增加了几个数量级.     

Electron-hole interaction of the d core levels in III–V semiconductors

Recently Aspnes and Olson reported the first electroreflectance spectra obtained on GaP in the vacuum ultraviolet. They identified the structures above 20 eV as originating from critical points occuring between the flat Ga 3d corelevels and the sp³ conduction bands. We show that photoemission (E.D.C.) and optical spectroscopy (absorption, electroreflectance) give different results. The one-electron calculation fails to explain the experimental data. Electron-hole interaction and relaxation effects have to be included.     

Study of band offsets in InN/Ge heterojunctions

InN layers were directly grown on Ge substrate by plasma-assisted molecular beam epitaxy (PAMBE). The valence band offset (VBO) of wurtzite InN/Ge heterojunction is determined by X-ray photoemission spectroscopy (XPS). The valence band of Ge is found to be 0.18 ± 0.04 eV above that of InN and a type-II heterojunction with a conduction band offset (CBO) of ~ 0.16 eV is found. The accurate determination of the VBO and CBO is important for the design of InN/Ge based electronic devices.     

Band offsets at ZnO/SiC heterojunction: Heterointerface in band alignment

Pulsed laser deposited ZnO layers on 6H-SiC substrates showed the six-fold symmetry, indicating a two-dimensional epitaxial growth mode. X-ray photoelectron spectroscopy was employed to study the valence band discontinuity and interface formation in the ZnO/6H-SiC heterojunction. The valence band offset was measured to be 1.38 ± 0.28 eV, leading to a conduction band offset value of 1.01 ± 0.28 eV. The resulting band lineup in epitaxial ZnO/6H-SiC heterojunction is determined to be of staggered-type alignment.     

Pressure coefficients of band gaps in semiconductors

A first principles pseudopotential method within the local density approximation is used to calculate the pressure coefficients for band gaps in several diamond and zincblende semiconductors. Despite the underestimation of the band gaps found in almost all local density calculations, the predictions for the linear pressure coefficients and the critical pressures for conduction band inversion are consistent with experiment for all cases considered.     

Reduced exciton binding energy in organic semiconductors: Tailoring the Coulomb interaction

For organic photovoltaics (OPV) the maximum in obtainable power conversion efficiency is limited by a low semiconductor permittivity and the resulting enhanced Coulomb interaction (CI). This, however, is an aspect rarely addressed in the OPV development. Here, a concept is introduced which allows a reduced CI in organic semiconductors. This is the result of a device structure, which upon exciton formation forces part of the electric field between complementary charges through a high‐k material, resulting in partial field screening and as such a reduced CI. The feasibility of this concept is substantiated by an investigation on the exciton separation efficiency in pentacene devices. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Influence of the Coulomb gap on the impurity absorption in AIIIBV semiconductors

Using the interpolation formula, which adequately describes the impurity band structure in a broad energy range regardless of the degree of compensation, an explicit expression is obtained for the light absorption coefficient related to the transitions from the impurity band to the conduction band. It is shown that at low temperatures the absorption coefficient has a clearly expressed absorption threshold. The explicit frequency dependence of the absorption coefficient is derived for a wide frequency range of the incident radiation. The absorption coefficient dependence on the degree of doping of a semiconductor is also studied.     

Role of semicore electrons in the lattice dynamics of a cubic ZnS crystal

The phonon dispersion in a ZnS crystal has been studied by the density functional theory method with different pseudopotentials containing 10 (Zn¹²⁺) and 18 (Zn²⁰⁺) semicore electrons of the shell with the principal quantum number n = 3 in a zinc atom. It has been found that the pseudopotential of Zn²⁰⁺, unlike the pseudopotential of Zn¹²⁺ describes the phonon dispersion more accurately. An analysis has demonstrated that, in this case, the degree of d-p hybridization of semicore d states of zinc with the valence p states of sulfur decreases.     

Role of dopant Ga in tuning the band gap of rutile TiO2 from first principles

The influences of different doped Ga amount on the band gaps of rutile TiO₂ have been investigated systematically using density functional theory calculations. The calculation results show that the substitutions of Ga can make the configurations more stable, and the lower doped amount can induce the red shift of the absorption edge by reducing their band gaps, such as Ga₁Ti₁₅O₃₂ and Ga₃Ti₁₃O₃₂ samples, whereas the band gaps slightly increase with the higher doping amount. The narrower band gaps are due to the valence band edges shifting upwards with energy levels of impurities produced by lower Ga doping amount, however, the wider band gaps are caused by the dominant rises of conduction band bottoms when Ga doping contents are larger. As a result, proper doping content of Ga can reduce their band gaps and improve the light absorption performances of TiO₂ gradually.     

Ultra-short laser ablation of metals and semiconductors: evidence of ultra-fast Coulomb explosion

We have studied ultra-fast laser ablation of Si and a metal via the neutral and ion yield, the energy distribution of emitted neutrals and the charge distribution as a function of the laser pulse width. Two processes, one leading to the ejection of fast (3–7 eV), the other to slow thermal particles, can be identified. The origin of the first process can be correlated with laser pulse widths (or pump–probe delays) and processes on a time scale below 100 fs. Results for Si confirm recent findings for Coulomb explosion (CE) and we show for the first time that CE exists as a mechanism of material removal from metals for ultra-short laser pulses. PACS 06.60.Jn; 79.20.Ds; 79.60.Bm; 42.62.Fi; 71.20.-b