High temperature thermoelectric properties of rock-salt structure PbS

•We predict high temperature ZT values as high as 1.8 for optimized PbS for both p-type and n-type.•We find large thermopowers in a wide temperature range above 800 K.•We find a nearly symmetric (between p-type and n-type) transport behavior.•We find that the high temperature band gap of PbS may be as large or larger than 0.66 eV.

We present an analysis of the high temperature transport properties of rock-salt structure PbS, a sister compound to the better studied lead chalcogenides PbSe and PbTe. We find thermopower magnitudes exceeding 200μV/K in a wide doping range for temperatures of 800 K and above. Based on these calculations, and an analysis of recent experimental work, we find that this material has a potential for high thermoelectric performance. We also find favorable mechanical properties, based on an analysis of published data.