A Theoretical Investigation of the Structural and Electronic Properties of P/SnBr2 Heterojunctions

In this paper, the structural and electronic properties of P/SnBr2 heterojunctions were investigated using first-principles calculation method based on density functional theory (DFT). The band alignment heterojunction was type I. bandgap value 0.71 eV in DFT calculation. Furthermore, could be efficiently tuned by controlling an electric field biaxial strain. changed linearly with a certain range; when greater than 0.8 V/Å, metallic. also strain applied. Under tensile or compressive stress, significant effects such as shift from I to III, transition indirect direct occurred. conclusion, these research findings provide theoretical guidance for designing new SnBr2.