Molecular dynamics simulations of lattice thermal conductivity and spectral phonon mean free path of PbTe: Bulk and nanostructures

In this work, molecular dynamics (MD) simulations are performed to predict the lattice thermal conductivity of PbTe bulk and nanowires. The thermal conductivity of PbTe bulk is first studied in the temperature range 300–800 K. Excellent agreement with experiments is found in the entire temperature range when a small vacancy concentration is taken into consideration. By studying various configurations of vacancies, it is found that the thermal conductivity in PbTe bulk is more sensitive to the concentration rather than the type and distribution of vacancies. Spectral phonon relaxation times and mean free paths in PbTe bulk are obtained using the spectral energy density (SED) approach. It is revealed that the majority of thermal conductivity in PbTe is contributed by acoustic phonon modes with mean free paths below 100 nm. The spectral results at elevated temperatures indicate molecular scale feature sizes (less than 10 nm) are needed to achieve low thermal conductivity for PbTe. Simulations on PbTe nanowires with diameters up to 12 nm show moderate reduction in thermal conductivity as compared to bulk, depending on diameter, surface conditions and temperature.

► First MD simulations on the thermal transport in the bulk and nanostructures of PbTe.
► Thermal conductivity of PbTe bulk decreases with more vacancy and rising temperature.
► Identified the major acoustic phonon modes in PbTe have mean free path below 100 nm.
► Thermal conductivity found to reduce for rough and very thin PbTe nanowires.