Density functional theory study of doping effects in monoclinic clinobisvanite BiVO4

The doping effects of several transition metal impurities for monoclinic BiVO4 are studied by DFT calculations. The results indicated that transition metal doping could reduce the effective mass of holes on the top of valence band, except Zr doping. In particular, we found the “e” states of impurities have significant influence on the photophysical properties of BiV1 − xMxO4 under visible-light irradiation.