First principles study of electronic properties and optoelectronic performance of type-II SiS/BSe heterostructure

Abstract

The construction of van der Waals heterostructures are extensively studied for designing new devices for potential applications in nanotechnology and renewable energy. In this work, we perform the first-principles calculations...

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

“…37 The BY–MX 2 (BAs–WSe 2 and BP–WS 2 ) heterostructure exhibit a direct type-II (type-I) band alignment. 38 Similar trends were observed in other vdW heterostructures including SiS/P (SiS/SiC), 39–41 P–BSe and P/X 2 , 42 and group III–VI and group IV–VI monolayer-based heterostructures. 43–45 Despite these distinctive physical properties, the integration of BX and SiS-based vdW heterostructures remains unexplored for the practical design of new nano-based devices with exceptional functionalities.…”