Electronic and photocatalytic properties of two-dimensional boron phosphide/SiC van der Waals heterostructure with direct type-II band alignment: a first principles study.

ABSTRACT: Designing van der Waals (vdW) heterostructures of two-dimensional materials is an efficient way to realize amazing properties as well as opening opportunities for applications in solar energy conversion and nanoelectronic and optoelectronic devices. In this work, we investigate the electronic, optical, and photocatalytic properties of a boron phosphide-SiC (BP-SiC) vdW heterostructure using first-principles calculations. The relaxed configuration is obtained from the binding energies, inter-layer distance, and thermal stability. We show that the BP-SiC vdW heterostructure has a direct band gap with type-II band alignment, which separates the free electrons and holes at the interface. Furthermore, the calculated absorption spectra demonstrate that the optical properties of the BP-SiC hetero

SUBMITTER: Do TN 

PROVIDER: S-EPMC9056599 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature