TY - JOUR
T1 - 25th anniversary article
T2 - High-mobility hole and electron transport conjugated polymers: How structure defines function
AU - Olivier, Yoann
AU - Niedzialek, Dorota
AU - Lemaur, Vincent
AU - Pisula, Wojciech
AU - Müllen, Klaus
AU - Koldemir, Unsal
AU - Reynolds, John R.
AU - Lazzaroni, Roberto
AU - Cornil, Jérôme
AU - Beljonne, David
PY - 2014/4/9
Y1 - 2014/4/9
N2 - The structural organization of three different families of semicrystalline π-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.
AB - The structural organization of three different families of semicrystalline π-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.
KW - charge transport
KW - conjugated polymers
KW - molecular modeling
KW - supramolecular organization
UR - http://www.scopus.com/inward/record.url?scp=84897999572&partnerID=8YFLogxK
U2 - 10.1002/adma.201305809
DO - 10.1002/adma.201305809
M3 - Article
AN - SCOPUS:84897999572
SN - 0935-9648
VL - 26
SP - 2119
EP - 2136
JO - Advanced materials
JF - Advanced materials
IS - 14
ER -