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world:organic_electronics [2018/03/21 09:09]
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world:organic_electronics [2019/06/04 10:14] (current)
talipovm
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 ====== Machine-Learning Design of Novel Photovoltaic Materials ====== ====== Machine-Learning Design of Novel Photovoltaic Materials ======
  
-{{ :​world:​pasted:​20180320-233116.png?400 }}+{{ :​world:​pasted:​20190604-101413.png }}
  
 This research will build on creating a database of structure-property relationship of the energized [i.e. cation-radicals (positive polarons), anion-radicals (negative polarons), dications (positive bipolarons),​ dianions (negative bipolarons),​ and charge-separated states (excitons)] polyaromatic compounds of varying degrees of complexity by using electronic structure calculations that are carefully benchmarked against the existing experimental data. Additionally,​ a library of detailed electronic structure calculations and the theoretical modeling (e.g. multi-state parabolic model) of these varied sets of electro-active molecules will be then utilized to construct/​train a genetic algorithm to rapidly tailor/​predict next-generation molecules with desired optical and electronic properties for long-range charge transport for modern photovoltaic applications. This research will build on creating a database of structure-property relationship of the energized [i.e. cation-radicals (positive polarons), anion-radicals (negative polarons), dications (positive bipolarons),​ dianions (negative bipolarons),​ and charge-separated states (excitons)] polyaromatic compounds of varying degrees of complexity by using electronic structure calculations that are carefully benchmarked against the existing experimental data. Additionally,​ a library of detailed electronic structure calculations and the theoretical modeling (e.g. multi-state parabolic model) of these varied sets of electro-active molecules will be then utilized to construct/​train a genetic algorithm to rapidly tailor/​predict next-generation molecules with desired optical and electronic properties for long-range charge transport for modern photovoltaic applications.
world/organic_electronics.txt ยท Last modified: 2019/06/04 10:14 by talipovm