First-principles study of BX-SiS (X = As, P) van der Waals heterostructures for enhanced photocatalytic performance.

ABSTRACT: The vertical integration of two-dimensional (2D) materials through weak van der Waals (vdW) interactions is gaining tremendous attention for application in nanotechnology and photovoltaics. Here, we performed first-principles study of the electronic band structure, optical and photocatalytic properties of vertically stacked heterostructures based on boron pnictides BX (X = As, P) and SiS monolayers. Both heterobilayers possess a stable geometry and reveal type I band alignment with a direct band gap, indicating substantial transfer of charge across the junction of the same layer. Interestingly, a redshift is found in the visible light region of the optical absorption spectra of BX-SiS heterobilayers. The comparatively larger hole mobility (14 000 cm² V^-1 s^-1

SUBMITTER: Ahmad S 

PROVIDER: S-EPMC10448330 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature