镧与铈共掺杂对锐钛矿相二氧化钛电子结构及光学性能的影响

Effect of Lanthanum and Cerium Co-Dopingon Electronic Structure and Optical Properties of Anatase Tianium Dioxide

采用第一性原理,研究了La、Ce单掺杂及La-Ce共掺杂对TiO2电子结构、差分电荷密度、态密度、光学性能的影响。研究结果表明,由于La 5d电子态、Ce 4f电子态及Ti 3d电子态间的协同作用,La-Ce共掺杂相比于单掺杂的TiO2导带下移更大,带隙更小,吸收光谱红移更明显,光催化性能更优异。

The effects of La/Ce single-doping and co-doping on the electronic structure, differential charge density, density of states and optical properties of TiO2 are investigated based on the first principle method. The results show that, because of the synergistic action among La 5d, Ce 4f, and Ti 3d electronic states, as for the TiO2 under La-Ce co-doping, the downward shift of the conduction band is larger, the band gap is smaller, the redshift of the absorption spectrum is more obvious, and the photocatalytie performance is better than the corresponding ones under single-doping.