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Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility
Manjoj Gali, Sai D'Avino, Gabriele Aurel, Philippe Han, Guangchao Yi, Yuanping Papadopoulos, Theodoros A. Coropceanu, Veaceslav Brédas, Jean-Luc Hadziiannou, Georges Muccioli, Luca
Manjoj Gali, Sai
D'Avino, Gabriele
Aurel, Philippe
Han, Guangchao
Yi, Yuanping
Papadopoulos, Theodoros A.
Coropceanu, Veaceslav
Brédas, Jean-Luc
Hadziiannou, Georges
Muccioli, Luca
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EPub Date
Publication Date
2017-10-03
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Abstract
We present a computational approach to model hole transport in an amorphous semiconducting fluorene-triphenylamine copolymer (TFB), which is based on the combination of molecular dynamics to predict the morphology of the oligomeric system and Kinetic Monte Carlo (KMC), parameterized with quantum chemistry calculations, to simulate hole transport. Carrying out a systematic comparison with available experimental results, we discuss the role that different transport parameters play in the KMC simulation and in particular the dynamic nature of positional and energetic disorder on the temperature and electric field dependence of charge mobility. It emerges that a semi-quantitative agreement with experiments is found only when the dynamic nature of the disorder is taken into account. This study establishes a clear link between microscopic quantities and macroscopic hole mobility for TFB and provides substantial evidence of the importance of incorporating fluctuations, at the molecular level, to obtain results that are in good agreement with temperature and electric field-dependent experimental mobilities. Our work makes a step forward towards the application of nanoscale theoretical schemes as a tool for predictive material screening.
Citation
Manoj Gali, S., et al. (2017). Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility. The Journal of Chemical Physics, 147(13), 134904. https://doi.org/10.1063/1.4996969
Publisher
American Institute of Physics
Journal
The Journal of Chemical Physics
Research Unit
DOI
10.1063/1.4996969
PubMed ID
PubMed Central ID
Type
Article
Language
en
Description
Series/Report no.
ISSN
EISSN
1089-7690