Interlayer angle-dependent electronic structure and optoelectronic properties of BP-MoS2 heterostructure: A first principle study

Abstract In vdW heterostructures, the individual two-dimensional (2D) layers can have strong coupling and hence different electronic structures which makes it superior in electronic and optoelectronic applications. Here, based on density functional theory (DFT) calculations, we studied the interlayer rotation-angle dependent electronic structures and optoelectronic properties of BP-MoS2 vdW heterostructure. Within the range of 0–60°, the heterostructure shows tunable band alignment through type I and II with changes in interlayer rotation angle. Specifically, BP-MoS2 vdW heterostructures with rotation angles of 0°, 13.17°, and 60° were predicted to be type II and possess a significant potential drop across the interface to separate photoinduced-charge carriers, which is crucial for applications in photovoltaic and photocatalysis. Concurrently, BP-MoS2 heterostructures with rotation angles of 21.79°, 27.80°, and 38.21° were predicted to have type I band alignment and the inner band may serve as trap states for radiative photo-induced charge carriers which is also favorable for application in optoelectronic devices such as light emitting diodes (LEDs). Since the interlayer rotation is controllable during the synthesis of vdW heterostructures, our findings may greatly expand the application scope of engineered 2D materials for possible future applications in nanoelectronics.