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Electronic structure and optical properties of C-Pt codoped Anatase TiO2 by first principles
Optik Pub Date : 2020-09-12 , DOI: 10.1016/j.ijleo.2020.165588
Lirong Yang , Xuan Luo , Fan Yang , Chang Liu , Lin Zhang , Jie Tang

The optical properties of TiO2 are changed while doped with impurity atoms. Among the crystal morphology of doped TiO2, systematical study of C-Pt codoped TiO2 influence on optical properties has never been reported. The paper made a systematical calculation of the band gap, density of states, optical properties for pure TiO2, doped C/Pt and codoped C-Pt anatase TiO2 according to first principle. It was shown that the structure of codoped C-Pt system is rather stable; the band gap of TiO2 was reduced; the impurity level of forbidden band is composed of C-2p and Pt-5d; red shift of optical absorption is produced and broaden to visible light region; the absorption power is improved dramatically. Among those three codoped systems, the optical properties red shift of Ti6Pt2O15C is the most obvious and optical absorption is the strongest.



中文翻译:

C-Pt共掺杂锐钛矿型TiO 2的电子结构和光学性质的第一原理

当掺杂有杂质原子时,TiO 2的光学性质发生变化。在掺杂的TiO 2的晶体形态中,尚未有关于C-Pt共掺杂的TiO 2对光学性能影响的系统研究的报道。根据第一原理,系统地计算了纯TiO 2,掺杂的C / Pt和共掺杂的C-Pt锐钛矿型TiO 2的带隙,态密度,光学性质。结果表明,共掺杂C-Pt体系的结构相当稳定。TiO 2的带隙减少了;禁带的杂质水平由C-2p和Pt-5d组成。产生光吸收的红移并扩大到可见光区域;吸收功率大大提高。在这三种共掺杂体系中,Ti 6 Pt 2 O 15 C的光学性能红移最明显,而光吸收最强。

更新日期:2020-09-12
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