This work is dedicated to the study of phonon transport and dynamics via the solution of Boltzmann Transport Equation (BTE) for phonons. The Monte Carlo stochastic method is used to solve the phonon BTE. A solution scheme taking into account all the different individual types of Normal and Umklapp processes which respect energy and momentum conservation rules is presented. The use of the common relaxation time approximation is thus avoided. A generalized Ridley theoretical scheme is used instead to calculate three-phonon scattering rates, with the Grüneisen constant as the only adjustable parameter. A method for deriving adequate adjustable anharmonic coupling coefficients is presented. Polarization branches with real nonlinear dispersion relations for transverse or longitudinal optical and acoustic phonons are considered. Zone-center longitudinal optical (LO) phonon lifetimes are extracted from the MC simulations for GaAs, InP, InAs, and GaSb. Decay channels contributions to zone-center LO phonon lifetimes are investigated using the calculated scattering rates. Vallée-Bogani’s channel is found to have a negligible contribution in all studied materials, notably GaAs. A comparison of phonons behavior between the different materials indicates that the previously reported LO phonon lifetimes in InAs and GaSb were quite underestimated in the literature. For the first time, to our knowledge, a coupling of two independent Monte Carlo solvers, one for charge carriers [PhD manuscript, E. TEA], and one for phonons, is undertaken. Hot phonon effect on charge carrier dynamics is studied. It is shown that the relaxation time approximation overestimates the phonon bottleneck effect. The phonon MC solver is extended to solve the phonon’s BTE in real space simultaneously with the reciprocal space, to study phonon and heat transport. Ridley’s generalized theoretical scheme is utilized again with simulation particles interacting directly together. Energy and momentum conservation laws are rigorously implemented. Umklapp processes effect on the total phonon momentum is thoroughly reproduced, as for the anharmonic interactions effect on resulting phonon directions. This is thanks to a procedure taking in consideration the respective vector directions during an interaction, instead of the randomization procedure usually used in literature. Our preliminary results show the limit of the analytic macroscopic heat conduction equation.
