Phonon Localization in PbTe with Dislocations and Deviation to Matthiessen's Scattering Rule

Dislocations can greatly enhance the figure of merit of thermoelectric materials by prominently reducing the thermal conductivity. However, the evolution of phonon modes with different energies when they propagate through a single dislocation is not known. In this study, a non-equilibrium molecular dynamics simulation in a PbTe crystal with dislocations is carried out and the frequency dependent heat flux, phonon mode analysis, and frequency-dependent phonon mean free paths are presented. Strong localizations of phonon modes in the dislocation sample is demonstrated for the firrst time. In addition, a substantial deviation from the semi-classical Matthiessen's law is evident.