In/N-codoping synergistic effects on electronic structures of anatase titania: a first-principles calculation

Weimei Shi; Taohua Liang; Yao Dou; Shiqing Yang

doi:10.1117/12.2592352

26 January 2021 In/N-codoping synergistic effects on electronic structures of anatase titania: a first-principles calculation

Weimei Shi, Taohua Liang, Yao Dou, Shiqing Yang

Author Affiliations +

Proceedings Volume 11767, 2020 International Conference on Optoelectronic Materials and Devices; 117670L (2021) https://doi.org/10.1117/12.2592352
Event: 2020 International Conference on Optoelectronic Materials and Devices, 2020, Guangzhou, China

Abstract

The electronic structures including energy band structure, total density of states (TDOS) and projected density of states (PDOS) of In/N codoping anatase TiO₂ were investigated by using first-principles. The theoretical calculation showed that In 5s and 5p states are well hybridize with N 2p state, which narrows the band gap considerably and make the valence band broader. Wide valence band could accelerate the mobile of the photo-generated holes. The significantly narrowed band gap and excellent mobility of the photo-generated holes can explain the obvious red shift of the absorption and strong absorption in the visible region observed in experiment.

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Weimei Shi, Taohua Liang, Yao Dou, and Shiqing Yang "In/N-codoping synergistic effects on electronic structures of anatase titania: a first-principles calculation", Proc. SPIE 11767, 2020 International Conference on Optoelectronic Materials and Devices, 117670L (26 January 2021); https://doi.org/10.1117/12.2592352

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