Optical Transition and Photocatalytic Performance of d1 Metallic Perovskites

Citations Over TimeTop 18% of 2013 papers

Abstract

Electronic structure and optical transition of three d1 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 eg 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.

Related Papers

• → Electronic band structure and effective mass parameters of Ge1-xSnx alloys(2012)232 cited
• → Photocatalytic degradation of bisphenol A in a visible light/TiO2 system(2010)68 cited
• → S–N Co-Doped TiO2 Photocatalysts with Visible-Light Activity Prepared by Sol–Gel Method(2008)47 cited
• → Enhanced visible light photocatalytic activity for the hybrid MoS2/anatase TiO2(0 0 1) nanocomposite: A first-principles study(2014)29 cited
• → Electronic structure of [110] PbTe nanowires(2010)