Influence of non-metals doping on the structural, electronic, optical, and photocatalytic properties of rutile TiO2 based on density functional theory computations

• Published in: Computational Condensed Matter Vol. 41; p. e00970
• Main Authors: Geldasa, Fikadu Takele, Kebede, Mesfin Abayneh, Hone, Fekadu Gashaw, Jira, Edosa Tasisa
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2024
• Subjects: Doping; Electronic structures; Optical properties; Photocatalysis; Rutile TiO2; Rutile TiO2; Electronic structures; Optical properties; Photocatalysis; Doping
• ISSN: 2352-2143; 2352-2143
• DOI: 10.1016/j.cocom.2024.e00970

This study investigates the influence of non-metal doping (C, F, N, and S) on the structural, electronic, and optical properties of rutile TiO2 using Hubbard-corrected density functional theory (DFT) within the Quantum ESPRESSO code. Rutile TiO2 is a promising material for environmental remediation and renewable energy applications. However, it has a large bandgap of 3.03 eV, which confines its use to UV light. By substituting oxygen atoms with a single dopant atom, we aim to shift the absorption edge toward the visible spectrum. Our findings reveal that doping with C, N, and S results in a redshift of the bandgap, while F doping does not exhibit this effect. The imaginary part of the dielectric function indicates shifted absorption edges for C, N, and S-doped TiO2, making them suitable for photocatalytic applications. Additionally, an increased refractive index after doping suggests the presence of excess charge carriers that affect light propagation. This work provides valuable insights for experimentalists exploring non-metal doping influences on rutile TiO2 for photocatalysis.