Solar energy harvesting by a PtS2/ZrS2 van der Waals heterostructure

Abstract

In this study, the photovoltaic performance of van der Waals heterostructure (v-HS) PtS₂/ZrS₂ has been examined using density functional theory based on first-principle calculations. Out of six possible configurations of v-HS of PtS₂/ZrS₂, the most stable configuration of v-HS of PtS₂/ZrS₂ has been identified based on adhesion energy and phonon dispersion relation. The Heyd–Scuseria–Ernzerhof functional has been employed for the calculation of the electronic properties, which has shown that the v-HS PtS₂/ZrS₂ possesses a type II indirect band gap. The results based on the absorption coefficient have indicated that the v-HS of PtS₂/ZrS₂ has enhanced absorption when compared to its constituent monolayers PtS₂ and ZrS₂, with absorption starting from the visible region of the electromagnetic spectrum and achieves the highest value in the ultraviolet region of the electromagnetic spectrum. Solar parameters have been calculated using the Shockley–Queisser method, and the v-HS of PtS₂/ZrS₂ has been found to exhibit enhanced photovoltaic performance when compared to monolayers PtS₂ and ZrS₂. These findings suggest that the material has potential applications in both photovoltaics and optoelectronic devices as well as its other applications.