Journal
ADVANCED MATERIALS
Volume 26, Issue 14, Pages 2119-2136Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adma.201305809
Keywords
charge transport; molecular modeling; supramolecular organization; conjugated polymers
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Funding
- European Commission [238177]
- Belgian National Fund for Scientific Research (FNRS)
- Belgian Science Policy Office [IAP 7/05]
- OPTI2MAT Excellence Program of Region Wallonne
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The structural organization of three different families of semicrystalline -conjugated polymers is reported (poly(3-hexylthiophene) (P3HT), poly[2,6-(4,4-bis-alkyl-4H-cyclopenta-[2,1-b;3,4-b0]-dithiophene)-alt-4,7-(2,1,3-benzothiadiazole)](cyclopentadithiophene-benzothiadiazole) (CDT-BTZ) and poly(N,N-bis-2-octyldodecylnaphtalene-1,4,5,8-bis-dicarboximide-2,6-diyl-alt-5,5-2,2-bithiophene (P(NDI2OD-T2))). These have triggered significant interest for their remarkable charge-transport properties. By performing molecular mechanics/dynamics simulations with carefully re-parameterized force fields, it is illustrated in particular how the supramolecular organization of these conjugated polymers is driven by an interplay between the length and nature of the conjugated monomer unit and the packing of their alkyl side chains, and to what extent it impacts the charge-carrier mobility, as monitored by quantum-chemical calculations of the intermolecular hopping transfer integrals. This Progress Report is concluded by providing generic guidelines for the design of materials with enhanced degrees of supramolecular organization.
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