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Information × Registration Number 0223U003208, 0120U100221 , R & D reports Title Electronic structure and optical properties of nanoscale chalcogenide, halide, oxide and carbon phases - promising materials for optoelectronics and solar cells popup.stage_title Head Khyzhun Oleh Yu., Доктор фізико-математичних наук Registration Date 04-04-2023 Organization Institute of Problems of Materials Science named after IM Frantsevich of the National Academy of Sciences of Ukraine popup.description2 The objects of research are nanomaterials, oxides, chalcogenides, halides. The aim of the work is to study the features of the electronic structure, interatomic interaction, and optical characteristics of a number of oxide, carbon, chalcogenide, and halide phases in order to improve the physicochemical foundations of their synthesis. Research methods – X-ray emission spectroscopy, X-ray photoelectron spectroscopy, first-principle calculations. The electronic structure and optical properties of a number of oxide, carbon, chalcogenide, and halide phases were investigated by experimental and theoretical methods. According to the "first-principle" band DFT calculations performed in the work, the hybridization of electronic levels indicates a significant part of the covalent type of chemical bond in A2BCX4 compounds (where A = Cu, Tl; B = Cd, Hg; C = Ge, Sn; X = Se, Te) and Tl4BI6 (В = Cd, Pb) along with the ionic bond. XPS spectra indicate a rather low hygroscopicity of the above-mentioned compounds. This surface characteristic can be important when they are used in optoelectronic devices operating in ambient conditions. The calculation data of the main optical constants reveal great prospects for the use of compounds A2BCX4 (where A = Cu, Tl; B = Cd, Hg; C = Ge, Sn; Х = Se, Te) and Tl4BI6 (В = Cd, Pb) as semiconductors for optoelectronic devices. Product Description popup.authors Ilkiv Bogdan I. Bystrenko Oleksiy V. Bystrenko Tetyana O Verbycka Tetiana V. Denysyuk Natalіya M. Dranenko Oleksiy S. Zolotarenko Anatoliy D. Zolotarenko Оleksiy D. Kopylova Kateryna I. Koshelev Myhailo V. Lysenko Nadija V. Luzhnyi Ivan V Morina Nina I. Petrovska Svitlana S. Rudakovа Olena P. Synelnychenko Oleksiy K. Stecun Apolinariy I. Tkach Vira A. Foya Oleksandr O. popup.nrat_date 2023-04-04 Close