DFT Calculations of Trilayer Heterostructures from MoSe2, PtS2 Monolayers in Different Orders with Promising Optoelectronic Properties

Abstract

vVan der Waals (vdW) heterostructures have taken the dominant place in commercialization of the optoelectronic devices. MoSe2 and PtS2 are two-dimensional semiconductors, Using first-principles computations, the optical and electronic characteristics of trilayer van der Waals (vdW) heterostructures with four distinct orders were investigated. We demonstrate that all innovative heterostructures investigated are semiconductors. In addition, it should be emphasized that the indirect band gaps of the ABA, BAA, ABB, and BAB orders (where A is MoSe2 and B is PtS2) are approximately 0.875, 0.68, 0.595, and 0.594 eV, respectively. Positively, the optical characteristics reveal that the trilayer heterostructures strongly absorb light with energies ranging from infrared to ultraviolet. Therefore, these heterostructures can be utilized in optoelectronic devices in these regions.