New scheme for calculating the kinetic coefficients of wurtzite semiconductor based on ab initio approach: The case of GaN

The proposed article presents, for the first time, a new ab initio method for determining the kinetic characteristics of a wurtzite semiconductor, with gallium nitride considered as a case study. Transport phenomena in a semiconductor are described based on consistently developed short-range models of the electron interaction with the various types of defects in a crystal lattice with wurtzite structure. The transition probabilities for electron scattering on lattice defects were estimated using numerically generated eigenfunctions and a self-consistent crystal potential obtained within the framework of density functional theory. This made it possible to eliminate the fitting parameters for the six electron scattering mechanisms. The method of choosing the gallium and nitrogen pseudopotentials, which provides a better agreement between the theoretical kinetic characteristics of GaN and the experimental ones in the temperature range of 15–650 K, is described. It was established that the short-range scattering models agree better with experiment compared to long-range models.