Molecular engineering of donor-acceptor co-polymers for bulk heterojunction solar cells

Mannix P. Balanay, Dong Hee Kim

    Research output: Contribution to journalArticlepeer-review

    7 Citations (Scopus)


    We report a computational modeling, based on DFT and TD-DFT methodologies, on the structural, electronic, and optical properties of different donor-acceptor co-polymer system in bulk heterojunction solar cells. The donor moieties that were considered were the derivatives of thienocyclopentathiophene, fluorene, and thienobenzothiophene. We utilized for the acceptor groups the moieties of thieno[3,4-. b]pyrrole-4,6-dione; thieno[3,4-. b] thiophene-4,6-dione; tetrafluoro-1,3-dihydrothieno[3,4-. c]thiophene and its non-fluorinated counterpart; various electron-donating substituents within the fused π-conjugated polymer system; and 3-fluoroselenophenothiophene. Among the donor-acceptor combination, the best in terms of molecular energy levels, energetic driving force, maximum absorption, calculated open-circuit voltage, reorganization energies, ionization potential, and electron affinity are poly[(bisthieno(bisthieno[3,2-. b:2',3'-. d]thiophene)- alt-(5-alkyl-4. H-thieno[3,4-. c]pyrrole-4,6(5. H)-dione)] and poly[(4,8-dimethyl[1,3] oxazolo[5,4-. f][1,3]benzoxazole)- alt-(thieno[3,4-. d]pyrimidine)].

    Original languageEnglish
    Pages (from-to)15-24
    Number of pages10
    JournalComputational and Theoretical Chemistry
    Publication statusPublished - Mar 1 2015


    • Density functional theory
    • Exchange-correlation functionals
    • Excitation energies
    • Oligomer extrapolation technique
    • Reorganization energies

    ASJC Scopus subject areas

    • Biochemistry
    • Condensed Matter Physics
    • Physical and Theoretical Chemistry

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