原子与分子物理学报2017，Vol.34Issue(4)：774-778,5.DOI:10.3969/j.issn.1000-0364.2017.04.030
TiO2缺陷结构电子性质的第一性原理计算
Electronic properties of TiO2 defect structure by first-principles calculation
周虹君1
作者信息
- 1. 重庆文理学院物理系, 永川 402160
- 折叠
摘要
Abstract
In this paper by using the first principles to study the band structure, total density of states and absorption spectrum of TiO2 with O vacancy defect and Ti vacancy defect.The results indicated that the compared with super cell structure of TiO2, the valence band and conduction band energy of O vacancy defect system both move to the low energy region, And the Fermi level is staggered with the conduction band bottom, showing the N type semiconductor.While the Ti vacancy defect of the TiO2's the Fermi level cross the top of the valence band, it is P type semiconductor.For the O defect TiO2 system's total and partial density of states in the low energy are mainly offered by the O 3s and 3p orbitals, the density of state near Fermi level is mainly contributed by the 4d Ti orbitals.The Ti vacancy defect TiO2 system's total density of states are still from the O 3s 3p and the Ti 4d orbitals.Meanwhile analysis of the absorption spectra found that the peak down more is the Ti vacancy defect system, the reason lies in the interaction of the unpaired electrons among the Ti vacancy defect structure.关键词
第一性原理/TiO2/能带结构/态密度Key words
First principles/TiO2/Band structures/Density of states分类
化学化工引用本文复制引用
周虹君..TiO2缺陷结构电子性质的第一性原理计算[J].原子与分子物理学报,2017,34(4):774-778,5.
