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 i

SUBMITTER: Asadinamin M 

PROVIDER: S-EPMC11247431 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature