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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

116

Číslo periodika v rámci svazku

37

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

19665-1972

Kód UT WoS článku

000308855600008

EID výsledku v databázi Scopus

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