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 of PdTe2 along the x and y transmission directions was 0.41 and 0.83 Wm-1K-1, respectively. Owing to the anisotropy of κ l and electronic structures along the transmission direction of PdX2, an anisotropic thermoelectric quality factor ZT appeared in PdX2. The excellent electronic properties and low lattice thermal conductivity (κ l) achieved a high ZT of the penta-PdTe2 monolayer, whereas the maximum ZT of the p- and n-type PdTe2 reached 6.6 and 4.4, respectively. Thus, the results indicate PdTe2 as a promising thermoelectric candidate.
Keywords: electronic structure; first-principles calculation; thermoelectric material; transport property; two-dimensional material.
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