The Monte Carlo (MC) method has found prolific use in the solution of the Boltzmann Transport Equation (BTE) for phonons for the prediction of non-equilibrium heat conduction in crystalline thin films. This paper contributes to the state-of-the-art by performing a systematic study of the role of the various phonon modes on thermal conductivity predictions—in particular, optical phonons. A procedure to calculate scattering time-scales with the inclusion of optical phonons is described and implemented. The roles of various phonon modes are assessed. It is found that Transverse acoustic (TA) phonons are the primary carriers of energy at low temperatures. At high temperatures (T > 200K), longitudinal acoustic (LA) phonons carry more energy than TA phonons. When optical phonons are included, there is a significant change in the amount of energy carried by various phonons modes. At room temperature, optical modes are found to carry about 25% of the energy at steady state in Silicon thin films. Most importantly, inclusion of optical phonons results in better match with experimental observations for Silicon thin-film thermal conductivity.
Lattice thermal conductivity ofTixZryHf1−x−yNiSnhalf-Heusler alloys calculated from first principles: Key role of nature of phonon modes
