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DFT Modeling of Novel Donor‐Acceptor (D‐A) Molecules Incorporating 3‐hexylthiophene (3HT) for Bulk Heterojunction Solar Cells
Author(s) -
Khlaifia Dalila,
Massuyeau Florian,
Ewels Christopher P.,
Duvail JeanLuc,
Faulques Eric,
Alimi Kamel
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201701481
Subject(s) - acceptor , electron acceptor , electron donor , molecule , delocalized electron , homo/lumo , organic solar cell , dimer , pyrazine , intermolecular force , photochemistry , materials science , stereochemistry , chemistry , organic chemistry , polymer , physics , composite material , condensed matter physics , catalysis
As potential donor materials for organic photovoltaic (OPV) devices, six conjugated small molecules with donor‐acceptor configuration based on 3‐hexylthiophene monomer (3HT) were designed and studied by means of density functional theory (DFT) and time‐dependent DFT. Their geometric structure, electronic and optical properties were investigated at PBE0/6‐31G(d) level. Amongst these times we selected the two most promising molecules (3HT) 2 ‐DPP) n=1 ( 1 ) and (3HT) 2 ‐DTP) n=1 ( 4 ), containing respectively the diketopyrrolo[3, 4‐c]‐pyrrole‐1,4‐dione (DPP) and 7,8‐dihydroxy‐thieno[3, 4‐b]pyrazine (DTP) as acceptor units coupled with a core donor (3HT dimer (3HT) 2 ), showing a novel strong absorption band in the visible range and spatially delocalized HOMO and LUMO states. These have been exploited as electron donors for a heterojunction with [6, 6]‐phenyl‐C 61 ‐butyric acid methyl ester (PC 61 BM) as the electron acceptor. The charge transfer dynamics, including intermolecular charge transfer (inter‐CT) and recombination (inter‐CR) rates, were examined. The results reveal that the ratiok int e r - C T / k int e r - C Rfor the (3HT) 2 ‐DTP) n=1 /PC 61 BM heterojunction is more than 10 9 times higher than that of the (3HT) 2 ‐DPP) n=1 /PC 61 BM, suggesting that (3HT) 2 ‐DTP) n=1 is a promising candidate for OPVs.