Tunability in electronic and optical properties of GaS/PbS vdW heterostructure

Abstract

A promising novel class of heterostructures has recently emerged, combining a semiconducting GaS monolayer with other 2D materials for energy-related applications. In this study, we considered the layered PbS to form the van der Waals heterostructure with GaS and investigated its properties using density functional theory. The GaS/PbS heterostructure exhibits a type-II heterostructure with an indirect bandgap of 1.65 eV, displaying enhanced light absorption across the visible spectrum. Moreover, the heterostructure's energy band gap shows tunability with an applied transverse electric field attributed to the spontaneous electric polarization within the lattice. Subsequently, it contributes to increased optical absorbance and light harvesting efficiency under ±0.2 V/Å electric field. The applied electric field also offers tunable band alignments (transition type-II and type-I), making it a potential candidate for solar cells that can optimize their efficiency based on varying light conditions.