Insights into the Charge Carrier Terahertz Mobility in Polyfluorenes from Large-Scale Atomistic Simulations and Time-Resolved Terahertz Spectroscopy

Nenad Vukmirovic, Carlito Ponseca, Hynek Nemec, Arkady Yartsev, Villy Sundström

Research output: Contribution to journalArticlepeer-review

Abstract

Multiscale atomistic simulations were used to. understand the factors that determine the charge carrier mobility spectrum obtained from time-resolved terahertz (THz) spectroscopy in conjugated polymers. The simulation approach combines classical molecular dynamics simulations of atomic structure, large-scale electronic structure calculations, and the evaluation of the THz mobility using Kubo's linear response formula. We found that THz radiation probes a single carrier hop at low temperatures and high frequencies, while the transport over somewhat longer distances is probed in the opposite cases. Our results indicate that charge carrier transport at THz frequencies is thermally activated but with a much smaller activation energy compared to the dc case. The shape of the real and imaginary part of the mobility spectral curve reveals the presence of above THz hopping rates that are relevant for charge carrier transport. Strong differences of the mobilities in the polymer and the corresponding monomer material are largely caused by stronger energetic disorder of the monomer material.
Original languageEnglish
Pages (from-to)19665-19672
JournalJournal of Physical Chemistry C
Volume116
Issue number37
DOIs
Publication statusPublished - 2012

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Chemical Physics (S) (011001060)

Subject classification (UKÄ)

  • Atom and Molecular Physics and Optics

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