V-N共掺杂锐钛矿相TiO_2电子结构的第一性原理计算  

First-principle Calculation of Electronic Structure of V-N Codoped Anatase TiO_2

作　　者：吴国浩[1] 郑树凯[1] 

机构地区：[1]河北大学电子信息工程学院计算材料研究中心,河北保定071002

出　　处：《稀有金属与硬质合金》2013年第3期28-31,共4页Rare Metals and Cemented Carbides

基　　金：河北大学自然科学研究计划基金资助项目(2007-110)

摘　　要：采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势(PWPP)方法,对V、N单掺杂及V-N共掺杂锐钛矿相TiO2的电子结构进行了计算,分析了V、N单掺杂及V-N共掺杂对TiO2能带结构、态密度和光吸收性质的影响。结果表明,掺杂后TiO2引入了杂质能级,使其禁带宽度减小,且吸收边红移;相较V、N单掺杂,V-N共掺杂后TiO2由于价带顶和导带底引入了杂质能级,禁带宽度减小幅度更大,从而其吸收边红移的程度也更大。The electronic structures of V doped,N doped and V-N codoped anatase TiO3 were calculated by the first-principles plane wave ultra soft pseudo-potential （PWPP） method （PWPP） based on the density functional theory （DFT）. The effects were analyzed of V and N single doping and V-N codoping on TiO3 band structures, density of electronic states and optical absorption properties. The results show that impu- rity levels produced by doping lead to decrease of forbidden band width and red shift of absorption edge. The V-N codoped TiO2 shows greater decrease of forbidden band width and stronger red shift of absorption edge than V-doped and N doped TiO2 because of the production of impurity levels in valence band top and conduction band bottom.

关 键 词：TiO2 V-N共掺杂 第一性原理计算 能带结构 电子态密度 红移 

分 类 号：TG146.4[一般工业技术—材料科学与工程]