Theoretical Models of Chemical Bond in Molten Binary Cadmium and Zinc Antimonides in A II B V Semiconductors
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RETICAL INORGANIC CHEMISTRY
Theoretical Models of Chemical Bond in Molten Binary Cadmium and Zinc Antimonides in AIIBV Semiconductors A. A. Ashcheulova, O. N. Manyka, *, T. O. Manykb, V. R. Bilynskyi-Slotyloa, A. D. Izotovc, and I. V. Fedorchenkoc a
Yuriy Fedkovych Chernivtsi National University, Chernivtsi, 58000 Ukraine b Military University of Technology, Warsaw, 00-908 Poland c Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia *e-mail: [email protected] Received March 20, 2020; revised April 27, 2020; accepted April 30, 2020
Abstract—A complex approach to the short-range ordering in molten binary cadmium and zinc antimonides has been proposed which considers specific features of the fine structure of chemical bond and interatomic interaction in АIIВV semiconductors. A procedure has been developed and the dissociation energies of nonequivalent chemical bonds in cadmium and zinc antimonides have been calculated as a function of interatomic distances and atomic characteristics of the starting components. Keywords: semiconductors, cadmium and zinc antimonides, electronic structure DOI: 10.1134/S0036023620090028
АIIВV semiconductors are widely used in electronic technology [1–10]. In this regard, two most important areas of work should be distinguished. The first proceeds from the task of improving the technology of existing devices. The second involves the development of new materials [1, 11–17]. Both areas are related to the study of phase diagrams, phase transformations, both between solid phases and in the melting region, and the nature of the chemical bond [18–24]. It should be noted that there is no consistent theory of phase transformations in terms of chemical bond. Therefore, it becomes especially important and relevant to study the relationship between the macroscopic properties of materials and their microscopic characteristics in terms of chemical bond. The solution of the problem of creating new materials with necessary parameters requires a combination of empirical and quantum-theoretical approaches to the relationship between the properties of elements and compounds formed by them. A theoretical analysis of numerous empirical dependences is associated with a revision of the system of prevailing views on the problem of interatomic interaction, as well as with the emergence of radically new ideas that are not the result of the development of existing theories, and often deny some of them.
QUANTUM MODELS OF ELECTRONIC STRUCTURE AND INTERATOMIC INTERACTION OF AIIBV COMPOUNDS Using information on the thermal rearrangement of atoms, ways of material optimization, and relation between the thermodynamic characteristics of ions and their electronic structure [15, 16, 20], we derived equations relating ionic radii to the number of electrons on atomic orbitals. The simplest equations were derived by postulating a linear dependence of the number of electrons in the outer shell of an atom on the logarithm of its Fermi radius. The relationship between the s
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