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Towards designing polymers for photovoltaic applications: A DFT and experimental study of polyazomethines with various chemical structures

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dc.abstract.enAbstract Theoretical studies of polyazomethines (PAZs) with various chemical structures designated for photovoltaic applications are presented. PAZ energy levels and optical properties were calculated within density-functional theory (DFT and TDDFT) framework for 28 oligomers (monomer, dimer and trimer) of PAZs. The correlations between chemical structure of PAZ and location of its highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels were examined. It turned out that the presence of triaminophenylene, dimethoxydiphenylene and fluorine group raises the orbital energies. As a consequence, it is a factor which improves the photovoltaic efficiency of solar cell built on the base of the corresponding PAZ and [6,6]-phenyl C61 butyric acid methyl ester (PCBM). On the contrary, quinone, 1,3,5-triazine and perfluorophenylene groups lower orbital energies and have negative influence on the photovoltaic efficiency. Moreover, calculations for methyl, ethyl and butyl analogs of P3HT as well as polythiophenes were performed and compared with the results obtained for PAZs. In addition experimental data are presented, which cover optical, electrochemical and electrical transport properties of the studied PAZs, allowing to determine HOMO and LUMO energies of the polymers and their conductivity. Finally, comparison between calculated and experimental results were made and discussed.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorPilch, Marek
dc.contributor.authorIWAN, Agnieszka
dc.contributor.authorWójcik, Kamil
dc.contributor.authorWojtkiewicz, Jerzy
dc.contributor.authorBoharewicz, Bartosz
dc.contributor.authorTazbir, Igor
dc.contributor.authorKamińska, Maria
dc.date.accessioned2024-01-26T11:03:39Z
dc.date.available2024-01-26T11:03:39Z
dc.date.issued2017
dc.description.financeNie dotyczy
dc.identifier.doi10.1016/J.SAA.2017.03.046
dc.identifier.issn1386-1425
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/123547
dc.languageeng
dc.pbn.affiliationphysical sciences
dc.relation.ispartofSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enPolyazomethines Polythiophenes HOMO LUMO Theoretical calculations DFT TDDFT Polymer solar cells Photovoltaics
dc.titleTowards designing polymers for photovoltaic applications: A DFT and experimental study of polyazomethines with various chemical structures
dc.typeJournalArticle
dspace.entity.typePublication