First-principles calculation of the dynamic heat current in semiconductors under the application of a thermal gradient

ORAL

Abstract

We present calculations of the time evolution of the thermal transport through a material following the application of a thermal gradient. This involves the calculation of the anharmonic force constants from first principles, which are used to find the scattering between phonon modes of different energies and wavelengths. We can then use this to find the dynamical heat current from the Boltzmann transport equation, going beyond the single mode relaxation time approximation and allowing us to see how the heat current evolves in time once the thermal gradient is applied or changes. We present results of this analysis as applied to several semiconductor systems.

–

Presenters

  • Éamonn Murray

    • Imperial College London, UK
    • Department of Physics and Department of Materials, Imperial College London
    • Department of Materials and Department of Physics, Imperial College London

Authors

  • Éamonn Murray

    • Imperial College London, UK
    • Department of Physics and Department of Materials, Imperial College London
    • Department of Materials and Department of Physics, Imperial College London

  • Ivana Savic

    • Tyndall National Institute
    • Tyndall National Institute, Cork, Ireland
    • Materials Theory, Tyndall National Institute

  • Stephen B Fahy

    • University College Cork
    • University College Cork, Ireland
    • Department of Physics, University College Cork
    • Department of Physics, University College Cork, Cork, Ireland
    • Materials Theory, Tyndall National Institute