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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.
Weimei Shi,Taohua Liang,Yao Dou, andShiqing 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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Weimei Shi, Taohua Liang, Yao Dou, 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