ab initio calculation

This study examines the problem of influence of point defects on transport phenomena in CdSe_xTe_1-x (x=0.35) crystals. For the first time, the calculation of the electronic spectrum, wave function and potential energy of the electron in CdSe_0.35Te_0.65 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.

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.