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Information × Registration Number 0223U003700, 0121U111599 , R & D reports Title Methods of modern theoretical modeling in studies of the properties of nanosystems involved in third-generation solar cells popup.stage_title Head Lobanov Viktor V., д.х.н. Registration Date 15-06-2023 Organization Chuiko Institute of Surface Chemistry of NAS of Ukraine popup.description2  The results obtained by the density functional theory method with the B3LYP exchange-correlation functional in the 6-31 G** basis set allow us to conclude that in the highly oxidized (heavily doped) oligomer of 3,4-ethylenedioxythiophene E124+, conductivity is ensured by the formation of two bipolarons at the ends of the chain. Since, on the one hand, with chain shortening, bipolaron states become more stable than states with separated polarons, and on the other hand, an increase in the degree of oxidation, ceteris paribus, is in some sense equivalent to a shortening of the chain (in both cases, the degree of doping increases), it can be expected that the consequence of further oxidation of 3,4-ethylenedioxythiophene oligomers will be the increasing tendency of such materials to bipolaron conduction. It can also be assumed that for oligomers with a different number of 3,4-ethylenedioxythiophene units, charge carriers can be more complex polaron structures. Product Description popup.authors Bilyuk Anatoliy Varavka Olena V. Gichan Olga I. Gavrylyuk Oleksandr O Grebenyuk Anatoliy Georgiyovich Demianenko Eugeniy M. Zolotarenko Anatoliy D. Zolotarenko Oleksandr D. Kanevskyi Vasyl I. Karpenko Oksana S Kononenko Valentyna Ya. Korochkova Taisiya Ye. Laguta Valentin М. Mischanchuk Oleksandr V. Mashira Vasily O Moshkivska Nadiya V. Pokutnyi Sergii I. Rozenbaum Viktor Mikhailovich Semchyk Oleksandr Smirnova Olesia V. Terebinska Mariya I. Teretc Andriy Tkachuk Olha I. Filonenko Oksana V. Tsendra-Boese Oksana M. Shkilov Victor P. popup.nrat_date 2023-06-15 Close