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Unlike in many other semiconductors, the band gap of PbTe increasesconsiderably with temperature. We compute the thermoelectric transportproperties of n-type PbTe from first principles including the temperaturevariation of the electronic band structure. The calculated temperaturedependence of the thermoelectric quantities of PbTe is in good agreement withprevious experiments when the temperature changes of the band structure areaccounted for. We also calculate the optimum band gap values which wouldmaximize the thermoelectric figure of merit of n-type PbTe at varioustemperatures. We show that the actual gap values in PbTe closely follow theoptimum ones between 300 K and 900 K, resulting in the high figure of merit.Our results indicate that an appreciable increase of the band gap withtemperature in direct narrow-gap semiconductors is very beneficial forachieving high thermoelectric performance.

Thermally induced band gap increase and high thermoelectric figure of merit of n-type PbTe