物理学报2012，Vol.61Issue(7)：397-405,9.
过渡金属（Fe,Co,Ni,Zn）掺杂金红石TiO_2的电子结构和光学性质
Electronic structures and optical properties of transition metals（Fe,Co,Ni,Zn） doped rutile TiO_2
摘要
Abstract
The geometric structures of transition metals（Fe,Co,Ni and Zn） doped rutile TiO_2 are studied using the first-principles method based on the density functional theory.The lattice parameters,the electronic energy band structure,and the optical properties are calculated and discussed.The results show that the errors between calculated and experimental values of lattice parameters are less than 3.6%.Appropriate dopants of transition metal ions not only influence the band structure of rutile TiO_2 system and broaden the scope of light absorption,but also play an important role in trapping electrons,improving the effective separation of electronic-hole pair and enhancing light absorption ability.The optimum Fe,Co,Ni,Zn doped rutile TiO_2 systems in theory are Ti_（0.75）Fe_（0.25）O_2, Ti_（0.75）Co_（0.25）O_2,Ti_（0.75）Ni_（0.25）O_2,Ti_（0.87）Zn_（0.13）O_2,respectively.The 3d orbits of Fe,Co,Ni split into two groups of energy bands,t_（2g） and e_g states contribute to the higher level of valence band and the lower level of conduction band,respectively,which is conducive to the generation of electronic-hole pair and the enhancement of photocatalytic performance of rutile TiO_2.Zn 3d orbit is completely filled with electrons,and the electrons are hardly excited,so the photocatalytic activity of rutile TiO_2 is not obviously improved.关键词
过渡金属掺杂/金红石TiO_2/电子结构/光学性质Key words
transition metals doped/rutile TiO_2/electronic structure/optical property分类
化学化工引用本文复制引用
张小超,赵丽军,樊彩梅,梁镇海,韩培德..过渡金属（Fe,Co,Ni,Zn）掺杂金红石TiO_2的电子结构和光学性质[J].物理学报,2012,61(7):397-405,9.基金项目
国家自然科学基金 （）
山西省科技攻关项目（批准号：20090311082）资助的课题~~ （）
