Defect-Engineered Al₂CO/Al₂Se₃ Heterostructure for Enhanced Photocatalytic Water Splitting.

ABSTRACT: In this study, we investigate the influence of intrinsic defects on the photocatalytic properties of the Al₂CO/Al₂Se₃ heterostructure using first-principles calculations. The intrinsic defects in the form of oxygen and carbon vacancies in Al₂CO monolayer and interface Al₂CO/Al₂Se₃ appeared to increase the electronic bandgap; however, aluminum vacancy caused a semiconductor-to-metal transition in the material. The introduction of oxygen vacancies caused charge transfer from Al₂Se₃ to Al₂CO, causing electronic stabilization and revealing the van der Waals interaction in the heterojunction. The band edge alignment of the pristine Al₂CO monolayer indicated unsuitability for

SUBMITTER: Shahzadi I 

PROVIDER: S-EPMC12809572 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature