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Registration Number

0223U001802, 0122U001969 , R & D reports

Title

Interfaces in heterostructural nanocomposites: theoretical modeling and experimental studies of electronic and optical processes

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Head

Khyzhnyi Yurii A., Доктор фізико-математичних наук

Registration Date

03-02-2023

Organization

Taras Shevchenko National University of Kyiv

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The object of research: processes of conversion of electrical and light energy in the area of contact of surfaces and in the interface layers of nanostructured materials of different chemical composition and structure. Purpose of work: Development and experimental confirmation of physical models of optical and electronic processes in contact surfaces and interfaces of heterostructural nanocomposite materials based on oxides. The development of models consists in: a) selection and adaptation of methods and approaches in theoretical calculations of the spatial (atomic) structure and electronic structure and related macroproperties of the specified surfaces and interfaces, and b) verification of the effectiveness of the methods by comparing the results of calculations with relevant experimental data . Research methods: complex theoretical and experimental studies, united by a common goal and materials-objects of research, which include, in particular: calculations of the atomic structure of glasses and crystal/glass interfaces by molecular dynamics methods, calculations of the electronic structure in the approximation of the electron density functional (DFT ), X-ray phase analysis, optical and luminescence spectroscopy in a wide range of excitations. Based on the combination of molecular dynamics and electronic structure methods, a methodology for computational modeling of atomic structure, electronic structure, optical and electronic properties of contact surfaces and interfaces of heterostructured nanocomposite materials has been developed. With the help of complex theoretical and experimental studies of a series of samples of composites "crystal KBi(MoO4)2 - phosphate-molybdate glass of the system K2O-P2O5-MoO3-Bi2O3" of different chemical composition, the developed methodology was tested. 

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Borysiuk Viktor I.
Nedilko Serhii H.
Prokopets Vadym M.
Teselko Petro O.
Chorniy Vitaliy Р.
Chukova Oksana V.
Shcherbatsky Vasyl P.
Yashchuk Vasyl P.

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2023-02-03