Optical Transition and Photocatalytic Performance of d1 Metallic Perovskites

Electronic structure and optical transition of three d(1) metallic oxides SrNbO3, SrVO3, and CaVO3 are theoretically investigated employing conventional density functional theory and partially self-consistent GW calculations. To evaluate the visible light absorption, the matrix elements for direct transitions between band edge states are studied. Our results indicate that among the three inversion symmetry structures electron direct transition in the visible light region can only occur in SrNbO3, which is ascribed to different parity of band edge wave functions due to the mixing of Sr d states with Nb e(g) states. In addition, the effective mass of photogenerated carriers in SrNbO3 with isotropic characteristic is the smallest, which implies that the photogenerated carriers can transfer to the surface reaction sites more easily with less recombination. Therefore, SrNbO3 should be of better photocatalytic performance. The present work may be beneficial to exploring the series of metallic perovskite photocatalysts.