Anions (N,S) mono-doping and co-doping influences on electronic structures and optical properties of InNbO4

Abstract

In this paper, the electronic structures and optical properties of N-doped, S-doped and N/S-codoped InNbO4 were systematically investigated by first-principles calculations based on density functional theory (DFT). As for N-doped InNbO4, the acceptor N-[Formula: see text] states would introduce on the upper edge of the valence band (O-[Formula: see text]). While S-[Formula: see text] states would mix with O-[Formula: see text] states when O atom was replaced by S atom in InNbO4. As for N/S-codoped InNbO4, N-[Formula: see text] states mixed with S-[Formula: see text] states above the valence band, resulting in the energy bandgap further narrower in contrast to those of the individual N(S)-doped InNbO4. The optical absorption edge of N/S-codoped InNbO4 displayed an obvious redshift and was successfully extended to visible light region due to the synergistic effect of N/S co-doping. This research proposed that N/S co-doping was a promising method to improve the photocatalytic properties of InNbO4.