原子与分子物理学报2019，Vol.36Issue(1)：109-115,7.DOI:10.3969/j.issn.1000-0364.2019.01.018
M-(Sm,Pr,Ga)掺杂TiO2带隙及电子结构的第一原理研究
Band gap and electronic properties of M- (Sm, Pr, Ga) doped TiO2 from first principles
摘要
Abstract
The band gaps and electronic properties of M- (Sm, Pr, Ga) doped anatase TiO2 have been investigated systematically using density functional theory calculations. Our calculated results show that the Sm-and Pr-doped systems can induce the red shift of the absorption edge by reducing their band gaps, whereas the band gap slightly increases by Ga-doped. These results can be attributed to different characters in the electronic properties of the doped metal element (M), and there are more electrons transfer from the 4 f electrons of Sm and Pr atom to an adjacent O atom to affect the strength of the hybrid orbital of M-O, and the hybridized orbitals can form some impurity energy levels, which can reduce their band gaps and improve the visible-light absorption performance of TiO2 gradually.关键词
带隙/电子性质/掺杂型锐钛矿TiO2/第一原理Key words
Band gap/Electronic properties/Doped anatase TiO2/First principles分类
化学化工引用本文复制引用
房玉真,孔祥晋,刘军海,崔守鑫,王东亭..M-(Sm,Pr,Ga)掺杂TiO2带隙及电子结构的第一原理研究[J].原子与分子物理学报,2019,36(1):109-115,7.基金项目
山东省自然科学基金 (ZR2015PB015) （ZR2015PB015）
国家自然科学基金 (21406103) （21406103）
