Ultra-low lattice thermal conductivity of MgPb$_2$Te -- A first principles study

Abstract: Thermoelectric technology is an alternate way to efficiently utilize the energy by converting waste heat into electricity. Thermoelectric requires material with low thermal conductivity to improves its thermoelectric performance. In this work, by solving Boltzmann transport equation based on first principles calculations, we report an ultra-low room temperature thermal conductivity of 2.08 Wm$^{-1}$K$^{-1}$ and 2.9 Wm$^{-1}$K$^{-1}$ along c-axis and a-axis respectively for pure MgPb$_2$Te. To explain this ultra-low thermal conductivity, we analyzed the elastic constants, phonon group velocity, phonon-phonon scattering and contribution from transverse acoustic, longitudinal acoustic and optical phonon branches. We also report the thermal conductivity of MgPb$_2$Te nanostructures. At 50 nm, the room temperature thermal conductivity of MgPb$_2$Te is 0.957 Wm$^{-1}$K$^{-1}$ and 1.459 Wm$^{-1}$K$^{-1}$ along c-axis and a-axis respectively. Ultra-low thermal conductivity unraveled in this work shows MgPb$_2$Te would a promising material for thermoelectric applications.