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...
Main Authors: | , , , , , , , |
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Format: | Article |
Language: | English |
Published: |
Sciendo
2020-06-01
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Series: | Materials Science-Poland |
Subjects: | |
Online Access: | https://doi.org/10.2478/msp-2020-0042 |