Electron interaction with point defects in CdSe0.35Te0.65: joining of ab initio approach with short-range principle

This study examines the problem of influence of point defects on transport phenomena in CdSexTe1-x (x=0.35) crystals. For the first time, the calculation of the electronic spectrum, wave function and potential energy of the electron in CdSe0.35Te0.65 samples at a prearranged temperature was carried out. Using the supercell method, the types of point defects were established, as well as the temperature dependence of their ionization energies in the studied temperature range. The temperature dependences of the deformation constants of the optical and acoustic scattering potentials were detected and also calculated the dependences on temperature of electron scattering constants on different crystal point defects. Temperature dependences of the mobility and Hall factor of electrons were found based on the scattering models on the short-range potential.