Abstract
The electronic and optical properties of bulk and monolayer PdSe2 are investigated using firstprinciples
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 lV/K) for
both p- and n-type up to high doping level (21013 cm2) with an anisotropic character in an electrical
conductivity suggesting better thermoelectric performance along y direction in the plane.V