Tunable electronic and optical properties of h-BP/MoS2 van der Waals heterostructures toward optoelectronic applications

The integration of two-dimensional materials (2D) into van der Waals heterostructures (vdWHs) is widely recognized as an effective strategy for the development of multifunctional devices. This study aims to construct stable ultrathin 2D vdWHs using h-BP and MoS2 monolayers, and analyze the impact of strain on the electronic properties of h-BP/MoS2 vdWHs, with a specific focus on the mechanism of biaxial strain regulation. The h-BP/ MoS2 vdWHs demonstrate the type II band alignment and possess direct bandgap, which can be effectively controlled through appropriate application of biaxial strain. The power conversion efficiency (PCE) can reach 21.85 % achieved suggests that the material under consideration has potential as a suitable candidate for 2D excitonic solar cells. The observed decrease in effective mass for both electrons and holes implies an enhanced carrier mobility, thereby facilitating the utilization of h-BP/MoS2 vdWHs in the development of high-efficiency excitonic solar cells. These findings indicate that the h-BP/MoS2 vdWHs possess the capability to serve as a reconfigurable system in the construction of highly efficient solar cells.