原子与分子物理学报Issue(5)：844-850,7.DOI:10.3969/j.issn.1000-0364.2014.05.028
N、C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
Density function theory study on the electronic structure and optical property of anatase TiO2 codoped with N and C
摘要
Abstract
The formation energy ,crystal structure ,electronic structure and optical properties of C ,N ,and (C , N)-codoped anatase TiO2 are calculated based on the density functional theory of plane-wave ultrasoft pseudopt-ential .The results indicate that ,due to doping of the C and N atoms in anatase TiO2 ,the lattice distorts obvi-ously .The substitution of C tends to Ti site while all the substitutions lead to the red shift of the optical absorp-tion edge and the increase of the coefficient of light absorption ,thereby further increases the photocatalytic activ-ity under visible-light irradiation .Due to the significant red shift and coefficient of light absorption ,(C ,N ) codoped TiO2 is one good choose of the capabilities improvement .关键词
密度泛函理论/光催化/锐钛矿TiO2/电子结构/光学性质Key words
DFT/Photocatalytic activity/Anatase TiO2/Electronic structure/Optical property分类
化学化工引用本文复制引用
李宗宝,贾礼超,王霞..N、C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].原子与分子物理学报,2014,(5):844-850,7.基金项目
贵州省自然科学基金（黔科合J字LKT ［2012］17号）；贵州省教育厅重点项目 （）
