Atomic Cu adsorption on defect-free SrTiO3(0 0 1) surface

Abstract Atomic Cu adsorption on SrTiO 3 (0 0 1) surface was studied via the first-principles calculations. On TiO 2 -terminated(0 0 1) surface, Cu prefers to be adsorbed at a 4-hold hollow site and covalently bonds four oxygen atoms. Work function is lowered due to the charge transfer from Cu to SrTiO 3 . On SrO-termination, Cu is adsorbed over an oxygen atom and intra-unit charge polarization mainly contributes to the bonding. It has been identified that Cu plays as an electron trapping center and a mediating role in charge transfer from photon excited SrTiO 3 to target compounds. The photogenerated electron–hole pairs can be separated effectively.