First-principles study of the electronic and optical properties of two-dimensional PtS2/GaS van der Waals heterostructure

Abstract Heterostructures based on two-dimensional materials have received increasing attention due to their extraordinary properties and application potential. In this paper, the electronic and optical properties of the PtS 2 /GaS van der Waals (vdW) heterostructure as well as the effects of biaxial strain and external electric field are systematically investigated based on first-principles calculations. The PtS 2 /GaS vdW heterostructure has an interlayer distance of 3.01 Å and is a type-Ⅱ semiconductor of band gap 1.54 eV. Large optical absorption coefficients are observed in both the ultraviolet and the visible regions. Furthermore, its band structure can be effectively tuned by applying biaxial strain and external electric field. The transition between the type-Ⅱ and type-I band alignments can be realized. The absorption spectra and their peaks can be then manipulated effectively by applying biaxial strain with good stability under external electric field. The predicted tunable electronic properties and unique optical absorption properties suggests promising potential for the application of the PtS 2 /GaS vdW heterostructure in future optoelectronic nanodevices.