Density functional theory study of Chlorine, Fluorine, Nitrogen, and Sulfur doped rutile TiO2 for photocatalytic application

Abstract This study uses the Quantum ESPRESSO code to introduce Hubbard correction (U) to the density functional theory (DFT) in order to examine the effects of non-metals (C, F, N, and S) doping on the structural, electronic, and optical characteristics of rutile TiO2. Rutile TiO2 is a substance th...

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Bibliographic Details

Published in:	Scientific Reports
Main Authors:	Fikadu Takele Geldasa, Francis Birhanu Dejene, Mesfin Abayneh Kebede, Fekadu Gashaw Hone, Edosa Tasisa Jira
Format:	Article
Language:	English
Published:	Nature Portfolio 2025-01-01
Subjects:	TiO2 Photocatalysis Non-metals doping Visible light Refractive index
Online Access:	https://doi.org/10.1038/s41598-024-84316-0