  Photocatalysis, a promising solution for environmental challenges, relies on
the generation and utilization of photogenerated charge carriers within
photocatalysts. However, 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, employing density functional theory (DFT). Through this
study, eight distinct interfaces are identified and analyzed, revealing a
consistent staggered-type band alignment. Despite variations in band edge
positions, a 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.
