A methodology to link an atomistic description of a polymeric semiconductor with the experimental electrical characteristics of real devices is proposed. Microscopic models of poly(3-hexylthiophene) (P3HT) of different regioregularity are generated using molecular dynamics and their electronic structure determined via an approximate quantum chemistry scheme. The resulting density of trap states and distribution of localized and delocalized states is then compared with that obtained from thin film transistor measurements of P3HT at different regioregularities. The two complementary methodologies provide a converging description of the electron transport in semicrystalline P3HT and the role of regioregularity. States at the valence band edge are localized, but delocalized "band-like" states are thermally accessible and quantitatively characterized. Both theory and experiment agree that contrary to a commonly held belief the trap density and the DOS shape are little affected by the presence of regioregularity defects. © 2011 American Chemical Society.
|Original language||English (US)|
|Number of pages||8|
|Journal||The Journal of Physical Chemistry C|
|State||Published - Sep 9 2011|
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): KUS-C1-015-21
Acknowledgements: A.T., D.C., and D.M. are grateful to ERC, EPSRC and Leverhulme Trust for supporting their research. D.C. is grateful to Prof. Guido Raos for helpful suggestions. AS. and J.D. gratefully acknowledge support from the National Science Foundation in the form of a Career Award and the Center for Advanced Molecular Photovoltaics (award no. KUS-C1-015-21), made by King Abdullah University of Science and Technology (KAUST).
This publication acknowledges KAUST support, but has no KAUST affiliated authors.