Enhanced thermopower in two-dimensional ruthenium dichalcogenides (X = S, Se): a first-principles study
arXiv:2505.22510 · doi:10.1088/1402-4896/add29e
Abstract
Transition metal dichalcogenides (TMDs) have garnered attention for their potential in thermoelectric applications due to their unique electronic properties and tunable bandgaps. In this study, we systematically explore the electronic and thermoelectric properties of (X = S, Se) using first-principles calculations and semi-classical Boltzmann transport equations. Our findings confirm that is energetically and mechanically stable, with high thermopower values such that exhibits a Seebeck coefficient of for hole doping and for electron doping, while shows values of and for hole and electron doping, respectively. Both materials exhibit reasonable power factors and values, with p-type and achieving maximum ZT values of 0.85 and 0.87, respectively, at 1200~K along the y-direction. These results highlight - and - as promising candidates for high-temperature TMD-based thermoelectric devices.
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