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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