Electronic, transport, and optical properties of bulk and mono-layer PdSe2

The electronic and optical properties of bulk and monolayer PdSe2 are investigated using first-principles calculations. Using the modified Becke-Johnson potential, we find semiconductor behavior for both bulk and monolayer PdSe2 with indirect gap values of 0.03 eV for bulk and 1.43 eV for monolayer, respectively. Our sheet optical conductivity results support this observation and show similar anisotropic feature in the 2D plane. We further study the thermoelectric properties of the 2D PdSe2 using Blotzmann transport model and find interestingly high Seebeck coefficients (>200 μV/K) for both p- and n-type up to high doping level (∼2 × 1013 cm−2) with an anisotropic character in an electrical conductivity suggesting better thermoelectric performance along y direction in the plane.