Role of Interfacial Morphology in Cu2O/TiO2 and Band Bending: Insights from Density Functional Theory

Abstract

Photocatalysis, a promising solution to environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, the recombination of these carriers often limits efficiency. Heterostructures, especially Cu2O/TiO2, have emerged as effective solutions to enhance charge separation. This study systematically explores the effect of interfacial morphologies on the band bending within Cu2O/TiO2 anatase heterostructures by employing density functional theory. Through this study, eight distinct interfaces are identified and analyzed, revealing a consistent staggered-type band alignment. Despite variations in band edge positions, systematic charge transfer from Cu2O to TiO2 is observed across all interfaces. The proposed band bending configurations would suggest enhanced charge separation and photocatalytic activity under ultraviolet illumination due to a Z-scheme configuration. This theoretical investigation provides valuable insights into the interplay between interfacial morphology, band bending, and charge transfer for advancing the understanding of fundamental electronic mechanisms in heterostructures.