Transport phenomena in copper doped cadmium telluride: calculation from the first principles

In the presented work, the method of determining the energy spectrum, the wave function of the heavy hole and the crystal potential in CdTe at an arbitrarily given temperature is considered. Using this approach within the framework of the supercell method the temperature dependences of the ionization energies of various types of defects caused by the introduction of copper impurity in cadmium telluride are calculated. Also the proposed method makes it possible to define the temperature dependence of the optical and acoustic deformation potentials, as well as the temperature dependence of the scattering parameters of heavy holes on ionized impurities, polar optical, piezooptical and piezoacoustic phonons. Within the framework of short-range scattering models, the temperature dependences of the heavy hole mobility and Hall factor are considered.