TY - JOUR
T1 - Molecular engineering of donor-acceptor co-polymers for bulk heterojunction solar cells
AU - Balanay, Mannix P.
AU - Kim, Dong Hee
N1 - Funding Information:
This work was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology ( 2010-0021818 ) and the KISTI supercomputing center through the strategic program for supercomputing application research ( KSC-2012-C3-44 ).
Publisher Copyright:
© 2014 Elsevier B.V.
Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.
PY - 2015/3/1
Y1 - 2015/3/1
N2 - 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)].
AB - 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)].
KW - Density functional theory
KW - Exchange-correlation functionals
KW - Excitation energies
KW - Oligomer extrapolation technique
KW - Reorganization energies
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U2 - 10.1016/j.comptc.2014.12.016
DO - 10.1016/j.comptc.2014.12.016
M3 - Article
AN - SCOPUS:84920736104
VL - 1055
SP - 15
EP - 24
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
ER -