Janus penta-PdSeTe: A two-dimensional candidate with high thermoelectric performance

Inspired by the successful preparation of Janus transition metal dichalcogenides MoSSe with hexagonal structure, we investigated the electronic and thermoelectric properties of a new Janus Pd-based material with pentagonal crystal structure, Janus PdSeTe, by first-principles calculations together with Boltzmann transport theory. This work reports that the Janus PdSeTe is a direct band gap semiconductor, and exhibits anisotropic electronic and thermoelectric properties. The weak electron-phonon coupling of hole leads to excellent electronic transport properties for the p-doping. A high power factor of 104 mWm(-1)K(-2) at 300 K is obtained for the p-type PdSeTe along y-direction. The enhanced electronic transport properties and low thermal conductivity lead to a high ZT value and the ZT maxima of p-type PdSeTe reaches to 3.1 at 700 K. The results suggest that the Janus materials with pentagonal crystal structure are the potential promising thermoelectric candidates. (C) 2022 Elsevier B.V. All rights reserved.

Automated summary

Inspired by the successful preparation of Janus transition metal dichalcogenides MoSSe with hexagonal structure, the electronic and thermoelectric properties of a new Janus Pd-based material with pentagonal crystal structure, Janus PdSeTe, were investigated using first-principles calculations and Boltzmann transport theory. The results showed that Janus PdSeTe is a direct band gap semiconductor and exhibits anisotropic electronic and thermoelectric properties. The enhanced electronic transport properties and low thermal conductivity of p-type PdSeTe make it a promising thermoelectric candidate.