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• W2947993820 endingPage "958" @default.
• W2947993820 startingPage "958" @default.
• W2947993820 abstract "As electron acceptors, non-fullerene molecules can overcome the shortcomings of fullerenes and their derivatives (such as high cost, poor co-solubility, and weak light absorption). The photoelectric properties of two potential non-fullerene polymer solar cells (PSCs) PBDB-T:IF-TN (PB:IF) and PBDB-T:IDT-TN (PB:IDT) are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT). Based on the optimized structure of the ground state, the effects of the electron donor (D) and electron acceptor (A) (D/A) interfaces PBDB-T/IF-TN (PB/IF) and PBDB-T/IDT-TN (PB/IDT) are studied by a quantum-chemical method (QM) and Marcus theory. Firstly, for two non-fullerene acceptors (NFAs) IF-TN and IDT-TN, the NFA IDT-TN has better optical absorption ability and better electron transport ability than IF-TN. Secondly, for the D/A interfaces PB/IF and PB/IDT, they both have high optical absorption and electron transfer abilities, and PB/IDT has better optical absorption and lower exciton binding energy. Finally, some important parameters (open-circuit voltage, voltage loss, fill factor, and power conversion efficiency) are calculated and simulated by establishing the theoretical model. From the above analysis, the results show that the non-fullerene PSC PB:IDT has better photoelectric characteristics than PB:IF." @default.
• W2947993820 created "2019-06-07" @default.
• W2947993820 creator A5051635258 @default.
• W2947993820 creator A5081411724 @default.
• W2947993820 creator A5087111486 @default.
• W2947993820 creator A5090491005 @default.
• W2947993820 creator A5091777715 @default.
• W2947993820 date "2019-06-02" @default.
• W2947993820 modified "2023-10-13" @default.
• W2947993820 title "Modification of NFA-Conjugated Bridges with Symmetric Structures for High-Efficiency Non-Fullerene PSCs" @default.
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• W2947993820 doi "https://doi.org/10.3390/polym11060958" @default.
• W2947993820 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6630734" @default.

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