Effective Phonon Dispersion and Low field transport in AlxGa1-xN alloys using supercells: An ab-initio approach (2402.16203v1)

Abstract: To investigate the transport properties in random alloys, it is important to model the alloy disorder using supercells. Though traditional methods like Virtual Crystal Approximation (VCA) are computationally efficient, the local disorder in the system is not accurately captured as artificial translational symmetry is imposed on the system. However, in the case of supercells, the error introduced by self-image interaction between the impurities is reduced and translational symmetry is explicitly imposed over larger length scales. In this work, we have investigated the Effective Phonon Dispersion (EPD) and transport properties, from first principle calculations using supercells in AlxGa1-xN alloy systems. Using our in-house developed code, the EPD of AlGaN is obtained and the individual modes are identified. Next, we discuss our in-house developed method to calculate low-field transport properties in supercells. First to validate our methods we have solved the Boltzmann Transport Equation using Rode method to compare the phonon limited mobility in the 4 atom GaN primitive cell and 12 atom GaN supercell. Using the same technique, we have investigated the low field transport in random AlxGa1-xN alloy systems. Our calculations show that along with alloy scattering, electron-phonon scattering may also play an important role at room temperature and high-temperature device operation. This technique opens up the path for calculating phonon-limited transport properties in random alloy systems.