Open AccessThe study on the electronic structure and optical properties of OsSi2
Author(s) -
Li Xu-Zhen,
Xie Quan,
Qian Chen,
Fei Zhao,
Cui Dong-Meng
Publication year - 2010
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.59.2016
Subject(s) - pseudopotential , orthorhombic crystal system , materials science , dielectric function , semiconductor , density of states , band gap , electronic band structure , condensed matter physics , reflectivity , dielectric , electronic structure , valence (chemistry) , semimetal , optics , optoelectronics , physics , diffraction , quantum mechanics
Electronic structure, densities of states and optical properties of orthorhombic OsSi2 was calculated by the first-principle density function theory pseudopotential method. The calculated results show that OsSi2 is an indirect semiconductor with the band gap of 0.813 eV, the valence bands of OsSi2 are mainly composed of Os 5d and Si 3p, the conduction bands are mainly composed of Si 3p, 3s as well as Os 5d . The stastic dielectric function ε10 is 15.43, the reflectivity n0 is 3.93. Furthermore, the dielectric functions, refractivity index, reflectivity, absorption, conductivity and loss function of OsSi2 are analyzed in terms of the calculated band structure and densities of states. The results offer theoretical data for the design and application of OsSi2.