Ag掺杂对TiO_2性质影响的第一性原理研究

First-principles study of effect of Ag doping on properties of anatase TiO_2

采用Ag原子对锐钛矿型TiO2半导体进行掺杂,利用基于密度泛函理论的第一性原理研究了Ag掺杂TiO2的晶体结构和能带结构.计算表明,Ag掺杂导致TiO2电子局域能级的出现及禁带变窄,从而导致吸收光谱红移.同时对Ag、Cu这两种同族原子进行掺杂比较,结果证明,用Ag原子对锐钛矿型TiO2进行掺杂在提高光催化性能方面效果更好.

Electronic and geometrical properties of Ag doping on anatase TiO2 were investigated by means of first principles density functional theory calculations. The study showed that Ag doping lead to local-level electronic state, smaller band gap and adsorption spectrometry red shift when comparing with pure anatase TiO2. This study also showed that Ag doping anatase TiO2 has a better performance in improving photocatalytic than that of Cu.