Theoretical analysis of the thermoelectric properties of penta-PdX2 (X = Se, Te) monolayer.

ABSTRACT: Based on the successful fabrication of PdSe₂ monolayers, the electronic and thermoelectric properties of pentagonal PdX₂ (X = Se, Te) monolayers were investigated via first-principles calculations and the Boltzmann transport theory. The results showed that the PdX₂ monolayer exhibits an indirect bandgap at the Perdew-Burke-Ernzerhof level, as well as electronic and thermoelectric anisotropy in the transmission directions. In the PdTe₂ monolayer, P-doping owing to weak electron-phonon coupling is the main reason for the excellent electronic properties of the material. The low phonon velocity and short phonon lifetime decreased the thermal conductivity (κ _l) of penta-PdTe₂. In particular, the thermal conductivity

SUBMITTER: Li L 

PROVIDER: S-EPMC9679415 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature