Open AccessA study on electronic structure and optical properties of Zn1-xBexO
Author(s) -
Li-Bin Shi,
Li Rong-Bing,
Shuang Cheng,
Ming-Biao Li
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.6446
Subject(s) - castep , pseudopotential , band gap , condensed matter physics , semimetal , direct and indirect band gaps , electronic band structure , materials science , quasi fermi level , dielectric function , density functional theory , electronic structure , lattice constant , dielectric , plane wave , physics , optics , optoelectronics , diffraction , quantum mechanics
In the paperelectronic structure and optical properties of Zn1-xBexO are calculated by CASTEP program based on density functional theory and plane-wave pseudopotential method. The band gap increases in the range from 0.963 eV to 7.293 eV when Be content changes from 0 to 1. The lattice strain and band repulsion affecting band gap is investigated. The variation of the band gap is dominated by a/b-axis strain for x=0.1250.250.3750.50.625 and 0.75. The variation of the band gap is dominated by c-axis strain for x=0.875 and 1. In the paperp-d and Γ1v-Γ1c repulsion are used to investigate the top of valence band and the bottom of conduction bandrespectively. In additionwe also investigate the imaginary part of the dielectric functionε2 of Zn1-xBexO.