Transport Properties and thermoelectric properties of two-dimensional PtS2 monolayer: First-principle study

Abstract Thermoelectric material is a new type of functional material for directly converting heat energy into electric energy, which has an important application prospect in the fields of new energy generation and waste heat recovery. In this paper, the thermoelectric properties of two-dimensional PtS2 are researched under different strain based on density functional theory calculations. The ZT was obtained by calculating thermal transport properties and electric transport properties. The largest ZT values of Penta-PtS2 for p-type and n-type are 0.29 and 0.56 respectively under strain 0%, the maximum ZT value of PtS2 can reach to 0.7 by applying strain.