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- W1989672785 abstract "We investigate the relationship between molecular order and charge-transport parameters of the crystalline conjugated polymer poly(3-hexylthiophene) (P3HT), with a particular emphasis on its different polymorphic structures and regioregularity. To this end, atomistic molecular dynamics is employed to study an irreversible transition of the metastable (form I′) to the stable (form I) P3HT polymorph, caused by side-chain melting at around 350 K. The predicted side-chain and backbone–backbone arrangements in unit cells of these polymorphs are compared to the existing structural models, based on X-ray, electron diffraction, and solid-state NMR measurements. Molecular ordering is further characterized by the paracrystalline, dynamic, and static nematic order parameters. The temperature-induced changes of these parameters are linked to the dynamics and distributions of electronic coupling elements and site energies. The simulated hole mobilities are in excellent agreement with experimental values obtained for P3HT nanofibers. We demonstrate that a small concentration of defects in side-chain attachment (90% regioregular P3HT) leads to a significant (factor of 10) decrease in charge-carrier mobility. This reduction is due to an increase of the intermolecular part of the energetic disorder and can be traced back to the amplified fluctuations in backbone–backbone distances, i.e., paracrystallinity. Furthermore, by comparing to poly(bithiophene-alt-thienothiophene) (PBTTT) with its higher hole mobility, we illustrate how transport in P3HT is disorder limited as a result of its side-chain structure." @default.
- W1989672785 created "2016-06-24" @default.
- W1989672785 creator A5034992311 @default.
- W1989672785 creator A5088030987 @default.
- W1989672785 date "2013-11-08" @default.
- W1989672785 modified "2023-10-17" @default.
- W1989672785 title "Effect of Polymorphism, Regioregularity and Paracrystallinity on Charge Transport in Poly(3-hexylthiophene) [P3HT] Nanofibers" @default.
- W1989672785 cites W1965613526 @default.
- W1989672785 cites W1966078827 @default.
- W1989672785 cites W1966418449 @default.
- W1989672785 cites W1966521205 @default.
- W1989672785 cites W1968389377 @default.
- W1989672785 cites W1971526641 @default.
- W1989672785 cites W1972238054 @default.
- W1989672785 cites W1974862875 @default.
- W1989672785 cites W1976849993 @default.
- W1989672785 cites W1978609893 @default.
- W1989672785 cites W1981192087 @default.
- W1989672785 cites W1982024628 @default.
- W1989672785 cites W1985392519 @default.
- W1989672785 cites W1986603131 @default.
- W1989672785 cites W1987005138 @default.
- W1989672785 cites W1989355537 @default.
- W1989672785 cites W1990161102 @default.
- W1989672785 cites W1990775084 @default.
- W1989672785 cites W1991188918 @default.
- W1989672785 cites W1991557939 @default.
- W1989672785 cites W1991641757 @default.
- W1989672785 cites W1992261364 @default.
- W1989672785 cites W1993280274 @default.
- W1989672785 cites W1994025389 @default.
- W1989672785 cites W1995543511 @default.
- W1989672785 cites W2000482999 @default.
- W1989672785 cites W2002399865 @default.
- W1989672785 cites W2004413987 @default.
- W1989672785 cites W2005317983 @default.
- W1989672785 cites W2006836365 @default.
- W1989672785 cites W2010120233 @default.
- W1989672785 cites W2010255276 @default.
- W1989672785 cites W2014107908 @default.
- W1989672785 cites W2014657621 @default.
- W1989672785 cites W2016709740 @default.
- W1989672785 cites W2024668825 @default.
- W1989672785 cites W2027306636 @default.
- W1989672785 cites W2033808935 @default.
- W1989672785 cites W2035266068 @default.
- W1989672785 cites W2035711782 @default.
- W1989672785 cites W2038131865 @default.
- W1989672785 cites W2038927237 @default.
- W1989672785 cites W2041189078 @default.
- W1989672785 cites W2042537200 @default.
- W1989672785 cites W2042783349 @default.
- W1989672785 cites W2050395966 @default.
- W1989672785 cites W2057477511 @default.
- W1989672785 cites W2059077656 @default.
- W1989672785 cites W2063851681 @default.
- W1989672785 cites W2067234298 @default.
- W1989672785 cites W2069009389 @default.
- W1989672785 cites W2073402040 @default.
- W1989672785 cites W2074020836 @default.
- W1989672785 cites W2074289268 @default.
- W1989672785 cites W2077439257 @default.
- W1989672785 cites W2079235290 @default.
- W1989672785 cites W2083533372 @default.
- W1989672785 cites W2084398379 @default.
- W1989672785 cites W2085976086 @default.
- W1989672785 cites W2086922619 @default.
- W1989672785 cites W2089364192 @default.
- W1989672785 cites W2089563960 @default.
- W1989672785 cites W2094505911 @default.
- W1989672785 cites W2095780779 @default.
- W1989672785 cites W2106598924 @default.
- W1989672785 cites W2107307575 @default.
- W1989672785 cites W2108650106 @default.
- W1989672785 cites W2109222288 @default.
- W1989672785 cites W2110000484 @default.
- W1989672785 cites W2110300847 @default.
- W1989672785 cites W2116352782 @default.
- W1989672785 cites W2116650273 @default.
- W1989672785 cites W2120696358 @default.
- W1989672785 cites W2123711607 @default.
- W1989672785 cites W2130242039 @default.
- W1989672785 cites W2141517543 @default.
- W1989672785 cites W2143614343 @default.
- W1989672785 cites W2168088073 @default.
- W1989672785 cites W2171785734 @default.
- W1989672785 cites W2313210244 @default.
- W1989672785 cites W2318124898 @default.
- W1989672785 cites W2320461009 @default.
- W1989672785 cites W2321115940 @default.
- W1989672785 cites W2323828362 @default.
- W1989672785 cites W2328897773 @default.
- W1989672785 cites W2334791670 @default.
- W1989672785 cites W2503602169 @default.
- W1989672785 cites W3021518424 @default.
- W1989672785 doi "https://doi.org/10.1021/ma4015966" @default.
- W1989672785 hasPublicationYear "2013" @default.
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