Insights into the Charge Carrier Terahertz Mobility in Polyfluorenes from Large-Scale Atomistic Simulations and Time-Resolved Terahertz Spectroscopy
Vukmirovic, Nenad ; Ponseca, Carlito LU ; Nemec, Hynek ; Yartsev, Arkady LU
and Sundström, Villy
LU
(2012)
In Journal of Physical Chemistry C
116(37).
p.19665-19672
- 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... (More)
- 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. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3190164
- author
- Vukmirovic, Nenad
; Ponseca, Carlito
LU
; Nemec, Hynek
; Yartsev, Arkady
LU
and Sundström, Villy
LU
- organization
- publishing date
- 2012
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Physical Chemistry C
- volume
- 116
- issue
- 37
- pages
- 19665 - 19672
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- wos:000308855600008
- scopus:84866667018
- ISSN
- 1932-7447
- DOI
- 10.1021/jp3055262
- language
- English
- LU publication?
- yes
- additional info
- 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)
- id
- f952832d-3834-4d43-9a08-e01ef2d89999 (old id 3190164)
- date added to LUP
- 2016-04-01 10:31:33
- date last changed
- 2023-08-31 05:00:54
@article{f952832d-3834-4d43-9a08-e01ef2d89999,
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.}},
author = {{Vukmirovic, Nenad and Ponseca, Carlito and Nemec, Hynek and Yartsev, Arkady and Sundström, Villy}},
issn = {{1932-7447}},
language = {{eng}},
number = {{37}},
pages = {{19665--19672}},
publisher = {{The American Chemical Society (ACS)}},
series = {{Journal of Physical Chemistry C}},
title = {{Insights into the Charge Carrier Terahertz Mobility in Polyfluorenes from Large-Scale Atomistic Simulations and Time-Resolved Terahertz Spectroscopy}},
url = {{http://dx.doi.org/10.1021/jp3055262}},
doi = {{10.1021/jp3055262}},
volume = {{116}},
year = {{2012}},
}