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.
Reconfigurable Strain Gradient Polarity in Crystalline Oxide Nanomembranes for Controlled Bending of Functional Materials
Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory（斯坦福材料能源科学研究所，SLAC国家加速器实验室）；Department of Applied Physics, Stanford University（斯坦福大学应用物理系）；Department of Physics, Stanford University（斯坦福大学物理系）
On the evolution of oxidative etching of few layer graphene (FLG) in FLG /TiO$_2$ nanocomposites. Interfacial dipole signature and chemical shift in C1s X-ray photoemission spectra
Charge-transfer interfaces between metal and redox arylamine molecular films: As probed with anode interfacial engineering approach in single-layer organic diodes
Atomistic Insights into Cu/amorphous-Ta$_x$N Interfacial Adhesion via Machine Learning Interatomic Potentials: Effects of Stoichiometry and Interface Construction
