Effects of (C, N, S, P)/V co-doping on the electronic structures of InNbO4 from first principle calculations

Abstract

The effects of (C, N, S, P)/V co-doping on the electronic structures of indium niobate have been investigated by the first principle calculations based on density functional theory (DFT). The results indicated that some localized V 3d states emerged under the bottom of conduction band (Nb 4d states) along with the existence of localized C 2p (N 2p, S 3p) states above the top of valence band (O 2p states) for C (N, S)/V co-doped InNbO4. As for P/V co-doping, the introduced P 3p levels in the band gap were conducive to cut down the electron transition energy. Moreover, the hybridization of localized V 3d and Nb 4d states contributed to the reduction of band gap energy. According to the calculated results, we tentatively proposed that P/V co-doped InNbO4 would possibly be a promising visible-light responsive photocatalyst in view of the suitable redox potentials of water splitting.