An ab initio-Based Computational Scheme for Description the Kinetic Properties of Wurtzite Zinc Oxide

For the first time, the present study proposes an ab initio-based methodology for the determination of kinetic characteristics in wurtzite zinc oxide. The transport properties of material are analyzed within a rigorously developed short-range interaction models, which account the electron scattering processes induced by diverse types of crystal defects. Within the framework of density functional theory, the transition probabilities for electron scattering on lattice defects were determined employing numerically derived eigenfunctions together with a self-consistent crystal potential. This approach enabled the elimination of fitting parameters for six electron scattering mechanisms. The selection of zinc and oxygen pseudopotentials ensuring improved agreement between theoretical and experimental kinetic characteristics of ZnO over 3400 K is outlined. It has been proven that short-range models reproduce experimental results more accurately than long-range models.