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Information × Registration Number 0220U104677, 0120U103743 , R & D reports Title Evolution of thermoelectric properties of TlBX2 based materials under the size restrictions and doping popup.stage_title Head Babuka Tetyana Ya., Кандидат фізико-математичних наук Registration Date 24-12-2020 Organization State University "Uzhhorod National University" popup.description2 Single crystals of the TlBX2 family with different structural topologies were grown by the Bridgman-Stockbarger method and detailed analysis of the structural characteristics and chemical composition were performed. Based on the first principle approaches with different approximations (DFT/PBE-D, DFT/LDA-D + U) the study of energy band spectra, total and partial densities of states, optical properties, Mulliken charges, elastic modules, phonon spectra and densities of phonon states in pure TlBX2 crystals and with a deviation from stoichiometry, as well as the effect of nanoscale effects on the electronic properties of the TlInS2 crystal were performed.  Product Description popup.authors Glukhov Konstantin Ye Gomonnai Oleksandr O Kharkhalis Liubov Yu. popup.nrat_date 2020-12-24 Close