Molecular engineering of donor–acceptor co-polymers for bulk heterojunction solar cells
No Thumbnail Available
Date
2015-03-01
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Computational and Theoretical Chemistry
Abstract
Abstract 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-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione)] and poly[(4,8-dimethyl[1,3] oxazolo[5,4-f][1,3]benzoxazole)- alt-(thieno[3,4-d]pyrimidine)].
Description
Keywords
Density functional theory, Exchange–correlation functionals, Oligomer extrapolation technique, Reorganization energies, Excitation energies
Citation
Mannix P. Balanay, Dong Hee Kim, Molecular engineering of donor–acceptor co-polymers for bulk heterojunction solar cells, In Computational and Theoretical Chemistry, Volume 1055, 2015, Pages 15-24