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• W4309164265 abstract "Abstract Non-fullerene organic solar cells can be classified into four forms in line with the different types of donor (D) and acceptor (A) in the active layer: all-polymer (P D :P A ), polymer D:small-molecule A (P D :M A ), small-molecule D:polymer A (M D :P A ), and all-small-molecule (M D :M A ). On the basis of having studied the electronic properties of a large number of related monomer molecules and D:A complexes, this work constructed four groups of D:A molecular pairs as described above as examples to investigate their electronic properties with first-principles density functional theory. The results show that the absolute value of the average binding energy of the P D :P A complex D18:P(NDI2HD-T) is larger than others, indicating the structure is relatively more stable. In accordance of the Bader charge analysis, the intra-molecular charge transfer of small-molecule is greater than polymers. For these blends, the intermolecular charge transfer of the all-polymer pair D18:P(NDI2HD-T) is larger, revealing that the P D :P A pair may result in a stronger intermolecular dipole electric field, which is beneficial to facilitate the separation of excitons. In addition, the M D :M A pair DRTB-T:FDICTF-2Cl and the P D :M A complex D18:FDICTF-2Cl all exhibit a larger amount of intra-molecular charge transfer, which indicates that the small-molecule acceptors in D:A complexes are conducive to promoting intra-molecular charge transfer." @default.
• W4309164265 created "2022-11-24" @default.
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• W4309164265 date "2022-12-14" @default.
• W4309164265 modified "2023-10-16" @default.
• W4309164265 title "Theoretical study on the electronic properties of different types of the donor:acceptor complexes" @default.
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• W4309164265 doi "https://doi.org/10.1088/1361-648x/aca309" @default.
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