Adv Polym Sci (2014) 265: 139–180
DOI: 10.1007/12_2014_277
© Springer-Verlag Berlin Heidelberg 2014
Published online: 29 July 2014
Morphology and Charge Transport in P3HT:
A Theorist’s Perspective
Carl Poelking, Kostas Daoulas, Alessandro Troisi, and Denis Andrienko
Abstract Poly(3-hexylthiophene) (P3HT) is the fruit fly among polymeric organic
semiconductors. It has complex self-assembling and electronic properties and yet
lacks the synthetic challenges that characterize advanced donor–acceptor-type polymers. P3HT can be used both in solar cells and in field-effect transistors. Its morphological, conductive, and optical properties have been characterized in detail using
virtually any and every experimental technique available, whereas the contributions
of theory and simulation to a rationalization of these properties have so far been
modest. The purpose of this review is to take a snapshot of these results and, more
importantly, outline directions that still require substantial method development.
Keywords Charge transport Á Morphology Á Organic semiconductors Á P3HT
Contents
1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140
2 Morphology . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
2.1 Single Molecules . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
2.2 Crystalline Oligothiophenes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 144
2.3 Amorphous Melts and Blends . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 145
C. Poelking and D. Andrienko (*)
Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany
e-mail: carl.poelking@mpip-mainz.mpg.de; denis.andrienko@mpip-mainz.mpg.de
K. Daoulas
Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany
InnovationLab GmbH, 69115 Heidelberg, Germany
e-mail: daoulas@mpip-mainz.mpg.de
A. Troisi
Department of Chemistry and Centre for Scientific Computing, University of Warwick,
Coventry CV4 7AL, UK
e-mail: a.troisi@warwick.ac.uk
DOI: 10.1007/12_2014_277
© Springer-Verlag Berlin Heidelberg 2014
Published online: 29 July 2014
Morphology and Charge Transport in P3HT:
A Theorist’s Perspective
Carl Poelking, Kostas Daoulas, Alessandro Troisi, and Denis Andrienko
Abstract Poly(3-hexylthiophene) (P3HT) is the fruit fly among polymeric organic
semiconductors. It has complex self-assembling and electronic properties and yet
lacks the synthetic challenges that characterize advanced donor–acceptor-type polymers. P3HT can be used both in solar cells and in field-effect transistors. Its morphological, conductive, and optical properties have been characterized in detail using
virtually any and every experimental technique available, whereas the contributions
of theory and simulation to a rationalization of these properties have so far been
modest. The purpose of this review is to take a snapshot of these results and, more
importantly, outline directions that still require substantial method development.
Keywords Charge transport Á Morphology Á Organic semiconductors Á P3HT
Contents
1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140
2 Morphology . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
2.1 Single Molecules . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
2.2 Crystalline Oligothiophenes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 144
2.3 Amorphous Melts and Blends . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 145
C. Poelking and D. Andrienko (*)
Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany
e-mail: carl.poelking@mpip-mainz.mpg.de; denis.andrienko@mpip-mainz.mpg.de
K. Daoulas
Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany
InnovationLab GmbH, 69115 Heidelberg, Germany
e-mail: daoulas@mpip-mainz.mpg.de
A. Troisi
Department of Chemistry and Centre for Scientific Computing, University of Warwick,
Coventry CV4 7AL, UK
e-mail: a.troisi@warwick.ac.uk