Electronic Structure and Optical Property of S–C Co-Doped SrTiO3 with Various Configurations for Visible Light Photocatalysis

Abstract

First-principles calculations based on density functional theory (DFT) were performed to investigate the effect of sulfur/carbon (S–C) anion co-doping on band structure, density of states and optical absorption of strontium titanate (SrTiO₃). As the key factor in determining photocatalytic activity of a photocatalyst, optical absorption is revealed by analyzing band structures and density of states. Finally, we find that all configurations of S–C anion co-doping SrTiO₃ can response to visible light more sufficiently than intrinsic SrTiO₃. Especially, S–C anion co-doping SrTiO₃ with S–CI configuration shows strongest optical absorption, which is an excellent candidate for photocatalyst in visible light region. It is very useful for decomposition of water into hydrogen and degradation of organic pollutants.