First-principles studies of doped InTaO4 for photocatalytic applications

Abstract

Abstract We have calculated electronic structure of InTaO4 using first-principle method, in order to investigate the relationship between its electronic structures and visible light absorption. We have calculated densities of states (DOS) for various states of InTaO4, such as pristine, oxygen vacancy, Ni-doped, and A-doped (A = C, N, and S) states. We have found that oxygen vacancy can induce the gap states and Ni-doping can narrow the band gap by generating additional states on the top of the valence band as well as on the top of the gap states. For A-doped states, it was found that N-doping and S-doping could narrow the pristine band gap inducing the additional states above the pristine valence band, while C-doping can generate the gap states in the middle of the pristine band gap. To cite this article: H. Chang et al., C. R. Chimie 9 (2006).