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Abstract
Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilizationof 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, 8 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 under visible and ultraviolet
light 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.