摘要
应用第一性原理计算软件Material Studio 8中CASTEP模块分别计算纯TiO_2,单掺S,单掺Mo,以及S-Mo共掺的TiO_2四种体系的能带结构、能态密度和光学性质.计算结果表明:与纯TiO_2体系相比,掺杂后,体系的禁带宽度均减小;单掺Mo体系的静介电常数增大,而单掺S及SMo共掺体系,其值均减小;掺杂后的吸收光谱都发生了红移现象,单掺Mo以及S-Mo共掺体系在可见光范围内出现吸收峰.
In this paper, band structure, density of States and optical properties of four systems, the pure TiO2, S doped, Mo doped and S-Mo co-doped TiO2 systems are calculated by the first principle calculation module of CASTEP software of Material Studio 8. The calculation results show that： compared with the pure TiO2 system, band gap is decrease after doped, the static dielectric constant of Mo atom doped is increase, the static dielectric constant reduce after S or S-Mo doping. The absorption spectrum occurs redshift after doping, in visible light, it appears the peak after doping Mo atom or S-Mo co-doping.
出处
《伊犁师范学院学报（自然科学版）》
2017年第4期44-48,67,共6页
Journal of Yili Normal University：Natural Science Edition
基金
伊犁师范学院研究生科研创新项目“S、Mo共掺杂锐钛矿相TiO2光催化剂第一性原理研究”(YLSF2017036)
伊犁师范学院一般项目(2016YSZD03)
新疆维吾尔自治区科技创新团队培养建设项目(2014751001)
关键词
第一性原理
TiO2
光学性质
能带结构
态密度
first principles
Ti02
optical properties
band structures
density of states
