Mode-Wise Thermal Conductivity of Bismuth Telluride

Thermal properties and transport control are important for many applications, for example, low thermal conductivity is desirable for thermoelectrics. Knowledge of modewise phonon properties is crucial to identify dominant phonon modes for thermal transport and to design effective phonon barriers for thermal transport control. In this paper, we adopt time-domain (TD) and frequency-domain (FD) normal-mode analyses to investigate mode-wise phonon properties and to calculate phonon dispersion relations and phonon relaxation times in bismuth telluride. Our simulation results agree with the previously reported data obtained from ultrafast time-resolved measurements. By combining frequency-dependent anharmonic phonon group velocities and lifetimes, mode-wise thermal conductivities are predicted to reveal the contributions of heat carriers with different wavelengths and polarizations. [DOI: 10.1115/1.4024356]