Effects of nonmetal elements doping on the electronic structures of InNbO4: first-principles calculations

To explore the effects of nonmetal elements mono-doping, the electronic structures of (B, C, P, F) doped InNbO4 have been investigated systematically based on the first-principles calculations. The obtained results revealed that the band edges of (B, C, P) doped InNbO4 slightly expanded while the band gap of F doped InNbO4 barely changed. Meanwhile, different p orbital states were introduced into the band gaps of InNbO4 after (B, C, P) doping, which was in favor of extending the absorption spectra to the visible-light region. Among these nonmetal doping systems, it was noted that the band edge potentials of InNbO4 satisfied the requirement for water splitting in C doped InNbO4. The localized C 2p states could perform as intermediate levels to reduce the transition energy of photoinduced electrons. Therefore, we put forward that C atom should be a suitable dopant for single anion doping InNbO4, which will provide a guideline for developing doping InNbO4 with visible-light sensitive reactions.