Tunable optical properties of BAs/ZnO vdW heterostructure

Abstract Stacked heterostructures is an effective strategy for physical property modulation and application of novel two-dimensional materials. In this study, a heterostructure consisting of two-dimensional III-V group hexagonal BAs and monolayer of ZnO is presented. The minimum value of binding and cohesive energies screened the BB’ configuration. Phonon spectra and ab initio molecular dynamics (AIMD) simulations further demonstrated the kinetic and thermodynamic stability of the selected model. Most notably, the formation of the heterostructure greatly improves the optical absorption performance of the monolayer, especially in the infrared (IR) regions. At a compressive strain of −6%, the band alignment shifts from type I to type II, while the bandgap becomes dramatically smaller. Refraction and reflection coefficients in the IR region under compressive strain (−2% and −4%) modulation were enhanced significantly. Our results provide theoretical guidance for the design of high-performance photovoltaic devices and solar cells based on BAs/ZnO heterostructures.