钽掺杂金红石TiO2电子结构的第一性原理研究

First-principles study on the rutile TiO2 doped with tantalum

采用第一性原理中的CASTEP模块计算了金红石相TiO2掺杂过渡金属钽元素的能带结构以及态密度。计算结果表明，Ta原子替换Ti原子后，Ta的5d轨道对TiO2的导带影响较明显，且使TiO2的带隙宽度减小，这样有可能使金红石TiO2吸收带出现红移现象或产生在可见光区的吸收，其中Ta原子的t2g态起了重要作用。

This study on the band structures and density of states of tantalum （Ta）-doped futile titanium dioxide （TiO2） is by first-principles simulation with the CASTEP code （Segall et al., 2002）. The calculation shows that Ta-doped TiOEhaS a noticeable effect on the conduction-band because of the 5d states, when TiO2 is doped with Ta, the electron occupied level occurs and the rutile TiO2 band gap is narrowed, the t2g state of the dophant plays a significant role in the photoresponse of TiO2 under visible light irradiation.