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• W3025291433 endingPage "112848" @default.
• W3025291433 startingPage "112848" @default.
• W3025291433 abstract "In present study, four A-D-A type of 2D conjugated molecules (M1-M4) are designed to find their opto-electronic properties. These molecules have interlinked with donor and acceptor moieties through thiophene unit, 2-(5,6-difluoro-2-methlyene-3-oxo-2,3-dihydro-1H-iden-1-ylidene)malononitrile (M1), 2-((2-methyl-2H-benzo[d][1,2,3] triazol-4-yl) methylene)malononitrile (M2), 2-((5,6-difluoro-2-methyl-2H-benzo[d][1,2,3] triazol-4-yl) methylene)malononitrile (M3), and 3-methyl-5-methylene-2-thioxothiazolidin-4-one (M4) by density functional theory (DFT). The photovoltaic properties of these newly designed molecules are evaluated and compared with reference molecule R (ITIC2) contains electron rich benzo[1,2-b:4,5-b′]di(cyclopenta[2,1-b:3,4-b′]dithiophene) core, electron-deficient end groups, conjugated 5-(2-ethylhexyl)thiophene side chains, and nonconjugated 4-hexylbenzene side chains. The effect of end acceptor groups on absorption, energy level, charge transport, morphology, and photovoltaic properties of the designed molecules (M1-M4) were investigated by TD-DFT B3LYP/6-31G basic level of theory and compared with reference molecule R. Among all molecules, M1 and M3 showed lower band gap and exhibited more absorption with B3LYP/6-31G (d, p) level of theory due to highly extended conjugation between electron withdrawing end-capped acceptor moieties. The reorganization energy calculation showed that λe of M2 and M3 was lowered because of their good charge transfer ability as compared to other molecules. M3 also showed least coefficient interaction between acceptor and donor groups in TDM analysis which showed the easier and highest dissociation at the excited state. Overall, designed structure M3 was found to be more effective and efficient acceptor molecule for solar cell application. The findings provide novel information for the development of ITIC based acceptors for OPVs." @default.
• W3025291433 created "2020-05-21" @default.
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• W3025291433 date "2020-08-01" @default.
• W3025291433 modified "2023-10-03" @default.
• W3025291433 title "Designing 2D fused ring materials for small molecules organic solar cells" @default.
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• W3025291433 doi "https://doi.org/10.1016/j.comptc.2020.112848" @default.
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