Generalized quasi-chemical formula for ZnX crystals (X = S, Se) with O and Cu admixtures, taking into account both intrinsic point defects and complexes formed with the doping elements, are proposed. The dependence of the concentration of defects and the Hall concentration of the current carriers on the content of the Cu doping agent was calculated for different values of residual oxygen concentration both for stoichiometric zinc chalcogenides and for n-and p-ZnX. The role of copper and oxygen in the formation of the electronic subsystem of the ZnX crystals and in the realization of thermodynamic p-n transitions was investigated. It is shown that if [O] > [Cu], for crystals with n-type conductivity " Zn ' ' Zn i X
Molecular models for polymorphic modifications of zinc selenide have been designed. Based on the results of quantum-chemical calculations of the structure and properties of clusters, the enthalpy of formation and Gibbs energy of the sphalerite-and wurtzite-type modifications have been computed, and the temperature for the phase transformation "sphalerite-wurtzite" estimated.
Zinc selenide / Sphalerite / Wurtzite / Cluster models / Quantum chemistry
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