Phonon transport properties of two dimensional group-III nitrides (BN, AlN, and GaN)

Abstract

In this work, the lattice thermal conductivity of two-dimensional honeycomb structures of BN, AlN, and GaN studied using first-principles density functional theory and solving the linearized Boltzmann transport equation by relaxation time approximation. Investigation of the influence of the phonon modes on the thermal conductivity revealed that ZA, and LA + TA + ZO modes have the most and TO + LO have the least contribution to the thermal conductivity of BN whereas in AlN, the contribution of ZA decreases while the effect of TO + LO increases. In GaN, the TO + LO branches Play the major role on the thermal conductivity. The observed differences in the lattice thermal conductivity of these monolayers were explained by considering the variations of their frequency-dependent phonon lifetimes, group velocities, and heat capacities. In BN monolayer, the group velocity and phonon lifetime of the acoustic phonons found to be higher whereas the heat capacity of it's LO and TO branches was lower than the monolayers of AlN and GaN and therefore, the contribution of the acoustical phonon branches to thermal conductivity has become more important. However in GaN, the LO and TO phonons revealed the highest phonon lifetime and specific heat resulting the dominance of the contribution of these phonon modes to the total thermal conductivity.