期刊
PHYSICA B-CONDENSED MATTER
卷 670, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.physb.2023.415358
关键词
Density functional theory; TiO2; Semiconductor compounds; Optical properties of bulk materials; Photocatalysis
In this study, the influence of co-doping with boron and transition metals on the photoactivity of anatase TiO2 was investigated using density functional theory calculations and the modified Becke-Johnson exchange potential. The calculations showed that co-doping is more favorable for the B-interstitial systems and under O-rich conditions. A slight decrease in band gap was observed for the B-substitutional cases. The B-interstitial systems, however, exhibited no band gap narrowing, but the presence of localized states within the band gap was noticed.
In order to provide insight into the influence of co-doping with boron (B) and transition metals (TM = Pt, Ta, V) on the photoactivity of anatase TiO2, the electronic, structural and optical characteristics of the mentioned co-doped systems were studied using density functional theory calculations and the modified Becke-Johnson exchange potential. For each transition metal two cases were considered, with B atom either replacing O atom (B-substitutional) or imbedding interstitially (B-interstitial) into TiO2 lattice. The calculations showed that the co-doping is more favorable for the B-interstitial systems than for the B-substitutional ones and under the O-rich conditions. For the B-substitutional cases a slight decrease of the band gap is observed. In contrast, the results obtained for the B-interstitial systems exhibited no band gap narrowing. However, in these systems, the occurrence of localized states within the band gap is noticed, which could improve visible light absorption through a two-step optical transition.
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