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

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About: Insights into the charge carrier terahertz mobility in polyfluorenes from large-scale atomistic simulations and time-resolved terahertz spectroscopy Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 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 mobility spectrum reveals the 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. 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 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 mobility spectrum reveals the 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. (en)
Title	Insights into the charge carrier terahertz mobility in polyfluorenes from large-scale atomistic simulations and time-resolved terahertz spectroscopy Insights into the charge carrier terahertz mobility in polyfluorenes from large-scale atomistic simulations and time-resolved terahertz spectroscopy (en)
skos:prefLabel	Insights into the charge carrier terahertz mobility in polyfluorenes from large-scale atomistic simulations and time-resolved terahertz spectroscopy Insights into the charge carrier terahertz mobility in polyfluorenes from large-scale atomistic simulations and time-resolved terahertz spectroscopy (en)
skos:notation	RIV/68378271:_____/12:00382730!RIV13-AV0-68378271
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z10100520)
http://linked.open...iv/cisloPeriodika	37
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Němec, Hynek
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Fyzikální ústav AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	142009
http://linked.open...ai/riv/idVysledku	RIV/68378271:_____/12:00382730
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	charge carrier mobility; time-resolved terahertz spectroscopy; multiscale atomistic calculations (en)
http://linked.open.../riv/klicoveSlovo	time-resolved terahertz spectroscopy multiscale atomistic calculations charge carrier mobility
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[68668A6623A0]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry C
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	116
http://linked.open...iv/tvurceVysledku	Němec, Hynek Sundström, V. Ponseca, C. S. Vukmirovic, N. Yartsev, A.
http://linked.open...ain/vavai/riv/wos	000308855600008
http://linked.open...n/vavai/riv/zamer	Specific effects in condensed systems with reduced dimension and broken symmetry
issn	1932-7447
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp3055262

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