A supercell approach to the doping effect on the thermoelectric properties of SnSe.

Abstract

We study the thermoelectric properties of tin selenide (SnSe) by using first-principles calculations coupled with the Boltzmann transport theory. A recent experimental study showed that SnSe gives an unprecedented thermoelectric figure of merit ZT of 2.6 ± 0.3 in the high-temperature (>750 K) phase, while ZT in the low-temperature phase (<750 K) is much… (More)
DOI: 10.1039/c5cp05151g

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