原子与分子物理学报2011，Vol.28Issue(2)：359-366,8.DOI:10.3969/j.issn.1000-0364.2011.02.030
Si掺杂锐钛矿TiO2的第一性原理研究
First-principles Study of effect of Si doping on anatase TiO2
摘要
Abstract
In order to investigate the electronic structure and the effect on the photocatalytic activity of Si-doped anatase TiO2, first-principles calculations were carried out based on density-functional theory (DFT). Defect formation energy, energy band structure and density of states (DOS) of Si-doped anatase TiO2 were calculated and compared with the pure anatase TiO2. The results show that Si doping position is related to the preparation conditions, Si is likely to replace Ti under both Ti-rich and O-rich conditions. The lattice parameters and cell volume change to a certain extent after Si-doped TiO2 supercell takes geometry optimized. The distortion of Si-doped TiO2 supercell is helpful to separate the photo-generated electron-hole pairs, which could promote the photocatalytic activity. In substitutional Si to Tidoped TiO2, the band gap decreases, induce absorption edge shift to long-wave; in substitutional Si to O-doped and interstitial Si-doped TiO2, the band gap increases, induce absorption edge shift to shortwave. In different Si-doped supercell, the distribution of Si 3p and 3s states is different and cause different electronic structure.关键词
Si掺杂锐钛矿TiO2/态密度/第一性原理计算Key words
Si-doped anatase TiO2/ density of states/ first-principles分类
化学化工引用本文复制引用
史卫梅,陈其凤,徐耀,吴东,霍春芳..Si掺杂锐钛矿TiO2的第一性原理研究[J].原子与分子物理学报,2011,28(2):359-366,8.基金项目
煤转化国家重点实验室自主研究项目(2008BWZ011) （2008BWZ011）
