Enhancing gas sensing and optoelectronic properties of rutile TiO₂ <i>via</i> transition metal doping: a DFT + <i>U</i> study.

ABSTRACT: This research employs DFT + U calculations to investigate the impact of doping with Co, Ni, Cu, and Zn on the structural, electronic, optical, and gas sensing characteristics of rutile TiO₂. The doping process results in lattice expansion, with optimized lattice constants increasing from 4.630 Å (a) and 2.980 Å (c) in pure TiO₂ to as much as 4.681 Å and 3.143 Å in Zn-doped systems. This expansion is explained by the variation in atomic radii between Ti and the doped atoms. A reduction in the bandgap is noted across all doped systems (pure: 3.04 eV; Co: 2.51 eV; Cu: 2.63 eV; Ni: 2.66 eV; Zn: 2.56 eV), which enhances the absorption of visible light and promotes p-type conductivity. The analysis of the PDOS indicates significant hybridization among t

SUBMITTER: Tirfie Zegbreal L 

PROVIDER: S-EPMC12805420 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature