First-Principles Calculation of Cr/S Co-doped Rutile TiO2

First-Principles Calculation of Cr/S Co-doped Rutile TiO2

The electronic structures and optical properties of pure, Cr, S single- and Cr/S co-doped rutile TiO2 were calculated by the first-principle plane wave pseudopotential method based on density functional theory. The calculated results indicate that the three different doping ways can lead to lattice...

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Bibliographic Details
Main Authors: Li Jianning, Wu Fang, Shi Jianying, Ma Lei, Yan Xiaobing, Yang Nan, Ding Bangfu, Zheng Shukai
Format: Article
Language:English
Published: Sciendo 2020-06-01
Series:Materials Science-Poland
Subjects:
cr/s co-doped rutile tio2
optical properties
first-principles
Online Access:https://doi.org/10.2478/msp-2020-0042

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