Type-II 2D AgBr/SiH van der Waals heterostructures with tunable band edge positions and enhanced optical absorption coefficients for photocatalytic water splitting.

ABSTRACT: Utilizing two-dimensional (2D) heterostructures in photocatalysis can enhance optical ab-sorption and charge separation, thereby increasing solar energy conversion efficiency and tackling environmental issues. Density functional theory (DFT) was employed in this study to investigate the structural and optoelectronic properties of the AgBr/SiH van der Waals (vdW) heterostructures. All three configurations (A1, A2, and A3) were stable, with direct bandgaps of 1.83 eV, 0.99 eV, and 1.36 eV, respectively. The type-II band alignment in these structures enables electrons to be transferred from the SiH layer to the AgBr layer, and holes to move in the opposite direction. In the ultraviolet region, the optical absorption coefficients of the A1, A2, and A3 configurations are approximately 4.0 × 10<

SUBMITTER: Xu Y 

PROVIDER: S-EPMC10507427 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature