First-principles study of properties nonmetals(C,N,S,P) doped anatase TiO<sub>2</sub>

First-principles study of properties nonmetals(C,N,S,P) doped anatase TiO<sub>2</sub>

Anatase TiO<sub>2</sub> semiconductor cell and TiO<sub>1.875</sub>X<sub>0.125</sub>(2×1×1) (X is C, N, S, P) with the replacement of O with C, N, S, P atom were produced by Materials studio software.Energy band structure, density of state(DOS) and optical properti...

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Bibliographic Details
Main Authors: Wang Guanyu, Guo Weijie, Liu Di, Xu Deping
Format: Article
Language:English
Published: Emergency Management Press 2020-10-01
Series:矿业科学学报
Subjects:
nonmetal doping
anatase tio<sub>2</sub>
first-principles
band structure
density of state
Online Access:http://kykxxb.cumtb.edu.cn/cn/article/doi/10.19606/j.cnki.jmst.2020.05.013

Internet

http://kykxxb.cumtb.edu.cn/cn/article/doi/10.19606/j.cnki.jmst.2020.05.013

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