W掺杂锐钛矿相TiO_2电子能带结构的第一性原理研究  

Study on Electronic Energy Band Structure of W-doped Anatase TiO_2 Using First-principles

作　　者：郑树凯[1] 吴国浩[1] 赵瑞[1] 刘素平[1] 刘磊[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2期16-20,共5页Rare Metals and Cemented Carbides

基　　金：河北省自然科学基金项目(E2012201088);河北大学自然科学研究计划项目(2009-171)

摘　　要：利用基于密度泛函理论的第一性原理计算了W掺杂前后锐钛矿相TiO2的能带结构、电子态密度及吸收光谱。计算结果表明,W掺杂后锐钛矿相TiO2的禁带宽度减小,且其费米能级移至导带内;W原子对最近邻的Ti和O原子的电子态有显著影响,而对离其较远的Ti和O原子的电子态基本无影响;W掺杂导致锐钛矿相TiO2对紫外光和可见光的吸收减弱,与实验所得W掺杂前后TiO2薄膜的透射光谱显示的结果较一致。The energy band structure,density of electronic state and absorption spectra of anatase TiO2 be-fore and after W doping were calculated using first-principles based on density functional theory. The re-sults indicate that the band gap of anatase TiO2 narrows and its Fermi level moves into the conduction band after W doping. Substitutional W atoms have significant effects on electronic states of the nearest Ti and O atoms,hut not for the Ti and O atoms far away. W doping weakens UV and visible light absorption of ana-tase TiO2, consistent with the transmission spectra of undoped and W-doped TiO2 films obtained by exper-iments.

关 键 词：锐钛矿相TIO2 W掺杂 能带结构 电子态密度 第一性原理计算 

分 类 号：TG146.4[一般工业技术—材料科学与工程]