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−1K−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.