Thermoelectric properties of SnSe[formula omitted]S[formula omitted]: A density functional study

Abstract

The modification of the thermoelectric properties brought about in the multivalley systems like SnSe due to doping and high pressure has played a key role in their applications in new technologies. In this study we employed first-principle calculations to investigate the thermoelectric properties of SnSe1−xSx compounds under high pressure for 0≤x≤1. The pressure and temperature dependencies of the Seebeck coefficient, the electrical and thermal conductivities were calculated and compared to the available experimental data. Thermal conductivity were determined by using the Slack’s model and the quasi harmonic Debye model. Finally the power factor and the figure of merit of the compounds were calculated based on the thermoelectric parameters calculated. The increase of figure of merit with temperature and its variation with pressure should be useful for finding possible strategies to tune the applications of these compounds.