Tunable band alignment in boron carbon nitride and blue phosphorene van der Waals heterostructure

Abstract

Abstract The hybrid monolayer of boron nitride and graphene, namely the BC x N monolayer, has been recently revealed as a direct bandgap semiconductor with exceptional thermal, mechanical and optical properties. The integration of such monolayer with other 2D materials into a van der Waals heterostructure (VDWH), however, remains largely unexplored thus far. In this work, we investigate the electronic and structural properties of a new class of VDWH obtained via the vertical stacking of BC x N (x = 2, 6) and blue phosphorene monolayers. By using first-principle density functional theory (DFT) simulation, we show that BC x N couples to the blue phosphorene layer via weak van der Waals interactions and exhibits a type-II band alignment which is beneficial for electron-hole pair separation in photodetection and solar cell applications. Intriguingly, changing the interlayer separation induces a indirect-to-direct band gap transition which changes the band alignment types of the VDWH. The interlayer separation, which can be readily tuned via a vertical strain, thus provides a useful tuning knob for switching the heterostructures between type-I and type-II VDWHs. Our findings reveals the BC x N-based VDWH as a versatile material platform with tunable band alignments, thus opening a route towards novel VDWH-based optoelectronic devices.