New scheme for calculating the kinetic coefficients in CdTe based on first-principle wave function

Abstract

The main innovative issue of this paper is the calculation of kinetic coefficients using ab initio DFT wave functions. In the framework of short-range scattering models the calculations of transition probabilities presented without fitting parameters for electron interaction with polar and nonpolar optical phonons, piezoelectric, acoustic phonons and ionized impurities. Transition matrix elements have been evaluated by the numerical eigenfunctions obtained within the ab initio density functional theory (DFT). It is used here in the generalized gradient approximation (GGA) suggested by Perdew, Burke and Ernzerhof. For the first time temperature dependences of calculated CdTe electron mobility and Hall factor in the range of 10–1210K are well compared with experiment. For the first time seven scattering mechanisms are treated without fitting parameters. It is shown that short-range scattering models describe qualitatively and quantitatively the experiment in comparison with long-range scattering models.