摘要
本文采用第一性原理能带计算方法和超晶胞模型计算金红石相TiO2掺杂过渡金属元素的电子结构。计算结果表明,Zn掺杂对TiO2的带隙宽度影响不明显,V、Cr、Mn、Fe、Co、Ni、Cu的掺杂都有可能使TiO2吸收带出现红移现象或产生在可见光区的吸收,其中杂质原子的t2g态起了重要作用。
The electronic structure of ruffle TiO2 doped with transition metals was analyzed by ab initio band calculations based on the density functional theory by a super-cell approach. The calculation shows that doping of the rutile model with Zn did not have a noticeable effect on the size of the rutile band gap. When TiO2 is doped with V, Cr, Mn, Fe, Co, Ni or Cu ,a electron occupied level occurs and the futile band gap is narrowed. The t2g state of the dophant plays a significant role in the photoresponse of TiO2 under visible light irradiation.
出处
《材料科学与工程学报》
CAS
CSCD
北大核心
2006年第4期514-516,共3页
Journal of Materials Science and Engineering
基金
中国地质大学(武汉)校自然科学基金资助项目(CUGQNL0531)
关键词
TIO2
密度泛函理论
超晶胞
过渡金属掺杂
TiO2
density functional theory
super-cell
doped with transition metals
