人工晶体学报2017，Vol.46Issue(4)：722-727,6.
Nd、N掺杂和Nd/N共掺杂锐钛矿相TiO2电子结构和光学性质的第一性原理研究
First-principle Study on the Electronic Structure and Optical Properties of Nd, N Doped and Nd/N Co-doped Anatase TiO2
摘要
Abstract
The lattice parameters, energy band structures, density of states and optical absorption spectra of N-doped, Nd-doped and Nd/N co-doped anatase TiO2 were calculated by the first-principles based on the density functional theory.The calculated results indicate that these three kinds of doping all induce lattice distortion for TiO2 with the biggest distortion of TiO6 octahedron after being doped by Nd,N doping introduces an impurity energy level above the maximum valence band and decreases the band gap of TiO2.Nd doping introduces empty band in the forbidden band of TiO2, which is mainly composed of Nd4f orbital.The experimental results for the red-shift of the absorption edge of TiO2 by the Nd doping can be explained perfectly from the decrease of the band gap.关键词
Nd掺杂/TiO2/第一性原理/电子结构/光学性质Key words
Nd-doping/TiO2/first-principle/electronic structure/optical property分类
数理科学引用本文复制引用
张季,张德明,殷绍唐..Nd、N掺杂和Nd/N共掺杂锐钛矿相TiO2电子结构和光学性质的第一性原理研究[J].人工晶体学报,2017,46(4):722-727,6.基金项目
国家自然科学基金(51302268,51102239) （51302268,51102239）
安徽省自然科学基金(KJ2015A339) （KJ2015A339）
