Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility

Sai Manoj Gali, Gabriele D'Avino, Philippe Aurel, Guangchao Han, Yuanping Yi, Theodoros A. Papadopoulos, Veaceslav Coropceanu, Jean Luc Brédas, Georges Hadziioannou, Claudio Zannoni, Luca Muccioli

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


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.

Original languageEnglish (US)
Article number134904
JournalJournal of Chemical Physics
Issue number13
StatePublished - Oct 7 2017
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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