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Despite being the archetypal thermoelectric material, still today some of themost exciting advances in the efficiency of these materials are being achievedby tuning the properties of PbTe. Its inherently low lattice thermalconductivity can be lowered to its fundamental limit by designing a structurecapable of scattering phonons over a wide range of length scales. Intrinsicdefects, such as vacancies or grain boundaries, can and do play the role ofthese scattering sites. Here we assess the effect of these defects by means ofmolecular dynamics simulations. For this we purposely parametrize a Buckinghampotential that provides an excellent description of the thermal conductivity ofthis material over a wide temperature range. Our results show that intrinsicpoint defects and grain boundaries can reduce the lattice conductivity of PbTedown to a quarter of its bulk value. By studying the size dependence we alsoshow that typical defect concentrations and grain sizes realized in experimentsnormally correspond to the bulk lattice conductivity of pristine PbTe.

Effect of intrinsic defects on the thermal conductivity of PbTe from classical molecular dynamics simulations