Insights into the charge carrier terahertz mobility in polyfluorenes from large-scale atomistic simulations and time-resolved terahertz spectroscopy

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F12%3A00382730" target="_blank" >RIV/68378271:_____/12:00382730 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1021/jp3055262" target="_blank" >http://dx.doi.org/10.1021/jp3055262</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp3055262" target="_blank" >10.1021/jp3055262</a>

Result language

angličtina

Original language name

Insights into the charge carrier terahertz mobility in polyfluorenes from large-scale atomistic simulations and time-resolved terahertz spectroscopy

Original language description

Multiscale atomistic simulations were used to understand the factors that determine the far-infrared charge carrier mobility spectrum 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 somewhatlonger 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 mobility spectrum revealsthe presence of above THz hopping rates that are relevant for charge carrier transport. Differences in the mobilities in the polymer and the corresponding monomer material are caused by stronger energetic disorder of the monomer material.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2012

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

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Volume of the periodical

116

Issue of the periodical within the volume

37

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

19665-1972

UT code for WoS article

000308855600008

EID of the result in the Scopus database

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