Abstract
Vertically stacked heterostructures offer novel material options for designing tunable optoelectronic devices due to their adjustable electronic and optical properties. This work compares the electronic structure, charge transfer, and optical properties of two different contact faces of GaS/Janus PtSSe heterostructures using the density functional theory. The results show that GaS/PtSSe form a built-in electric field at the interface, directing from the monolayer GaS to the PtSSe. GaS/SePtS and GaS/SPtSe are determined to be indirect bandgap semiconductors with bandwidths of 1.51 eV and 1.11 eV utilizing the PBE. In this study, the band alignment of GaS/PtSSe can induce a semiconductor-to-metal transition. Notably, GaS/SePtS is highly sensitive to biaxial strain and external electric field, transitioning its energy band alignment from Type-I to Type-II. Applying tensile strain enhances the sunlight absorption of GaS/PtSSe, making it a promising candidatein the tunable electronic devices and photodetectors.
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