First-Principle Insight Into the Effects of Oxygen Vacancies on the Electronic, Photocatalytic, and Optical Properties of Monoclinic BiVO(001).

In this paper, first-principle calculations were performed to investigate the effects of oxygen (O) vacancies (Ovac) on the crystal structure, electronic distribution, adsorption energies of O and HO and the density of states (DOS) of monoclinic bismuth vanadate (m-BiVO). Ovac were stable when incorporated into m-BiVO(001) and increased the adsorption energy of O. Ovac changed the V3d orbitals of m-BiVO(001) by adding a new band gap level, causing the redundant electrons of V atoms to become carriers and promoting the separation efficiency of electrons and holes.