Monolayer PdSe2: A promising two-dimensional thermoelectric material

Motivated by the recent experimental synthesis of two-dimensional semiconducting film PdSe₂, we investigate the electronic and thermal transport properties of PdSe₂ monolayer by using the density functional theory and semiclassical Boltzmann transport equation. The calculated results reveal anisotropic transport properties. Low lattice thermal conductivity about 3 Wm^-1 K ^-1 (300K) along the x direction is obtained, and the dimensionless thermoelectric figure of merit can reach 1.1 along the x direction for p-type doping at room temperature, indicating the promising thermoelectric performance of monolayer PdSe₂.