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- W2295694725 abstract "Conjugated donor-acceptor (D-A) copolymers show tremendous promise as active components in thin-film organic bulk heterojunction solar cells and transistors, as appropriate combinations of D-A units enable regulation of the intrinsic electronic and optical properties of the polymer. Here, the structural, electronic, and optical properties of two D-A copolymers that make use of thieno[3,4-c]pyrrole-4,6-dione as the acceptor and differ by their donor unit-benzo[1,2-b:4,5-b']dithiophene (BDT) vs the ladder-type heptacyclic benzodi(cyclopentadithiophene)-are compared using density functional theory methods. Our calculations predict some general similarities, although the differences in the donor structures lead also to clear differences. The extended conjugation of the stiff ladder-type donor destabilizes both the highest occupied and lowest unoccupied molecular orbital energies of the ladder copolymer and results in smaller gap energies compared to its smaller counterpart. However, more significant charge transfer nature is predicted for the smaller BDT-based copolymer by natural transition orbitals than for the ladder copolymer. That is, the influence of the acceptor on the copolymer properties is diluted to some extent by the already extended conjugation of the ladder-type donor. Thus, the use of stronger acceptor units with the ladder-type donors would benefit the future design of new D-A copolymers." @default.
- W2295694725 created "2016-06-24" @default.
- W2295694725 creator A5006485943 @default.
- W2295694725 creator A5018136037 @default.
- W2295694725 creator A5056847387 @default.
- W2295694725 creator A5061915204 @default.
- W2295694725 creator A5066831676 @default.
- W2295694725 date "2016-02-17" @default.
- W2295694725 modified "2023-09-24" @default.
- W2295694725 title "Intrinsic Properties of Two Benzodithiophene-Based Donor–Acceptor Copolymers Used in Organic Solar Cells: A Quantum-Chemical Approach" @default.
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- W2295694725 doi "https://doi.org/10.1021/acs.jpca.5b08465" @default.
- W2295694725 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26840559" @default.
- W2295694725 hasPublicationYear "2016" @default.
- W2295694725 type Work @default.