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Thermoelectric performance of various benzo-difuran wires

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Thermoelectric performance of various benzo-difuran wires. / Peterfalvi, Csaba G.; Grace, Iain; Manrique, David Zs; Lambert, Colin J.

In: Journal of Chemical Physics, Vol. 140, No. 17, 174711, 07.05.2014.

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Peterfalvi, Csaba G. ; Grace, Iain ; Manrique, David Zs ; Lambert, Colin J. / Thermoelectric performance of various benzo-difuran wires. In: Journal of Chemical Physics. 2014 ; Vol. 140, No. 17.

Bibtex

@article{173dcff830ef45b5a660478ee8a4d044,
title = "Thermoelectric performance of various benzo-difuran wires",
abstract = "Using a first principles approach to electron transport, we calculate the electrical and thermoelectrical transport properties of a series of molecular wires containing benzo-difuran subunits. We demonstrate that the side groups introduce Fano resonances, the energy of which is changing with the electronegativity of selected atoms in it. We also study the relative effect of single, double, or triple bonds along the molecular backbone and find that single bonds yield the highest thermopower, approximately 22 mu V/K at room temperature, which is comparable with the highest measured values for single-molecule thermopower reported to date. (C) 2014 AIP Publishing LLC.",
keywords = "MOLECULAR JUNCTIONS, CONDUCTANCE, HETEROJUNCTIONS, THERMOPOWER, DEPENDENCE",
author = "Peterfalvi, {Csaba G.} and Iain Grace and Manrique, {David Zs} and Lambert, {Colin J.}",
year = "2014",
month = may,
day = "7",
doi = "10.1063/1.4871801",
language = "English",
volume = "140",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "17",

}

RIS

TY - JOUR

T1 - Thermoelectric performance of various benzo-difuran wires

AU - Peterfalvi, Csaba G.

AU - Grace, Iain

AU - Manrique, David Zs

AU - Lambert, Colin J.

PY - 2014/5/7

Y1 - 2014/5/7

N2 - Using a first principles approach to electron transport, we calculate the electrical and thermoelectrical transport properties of a series of molecular wires containing benzo-difuran subunits. We demonstrate that the side groups introduce Fano resonances, the energy of which is changing with the electronegativity of selected atoms in it. We also study the relative effect of single, double, or triple bonds along the molecular backbone and find that single bonds yield the highest thermopower, approximately 22 mu V/K at room temperature, which is comparable with the highest measured values for single-molecule thermopower reported to date. (C) 2014 AIP Publishing LLC.

AB - Using a first principles approach to electron transport, we calculate the electrical and thermoelectrical transport properties of a series of molecular wires containing benzo-difuran subunits. We demonstrate that the side groups introduce Fano resonances, the energy of which is changing with the electronegativity of selected atoms in it. We also study the relative effect of single, double, or triple bonds along the molecular backbone and find that single bonds yield the highest thermopower, approximately 22 mu V/K at room temperature, which is comparable with the highest measured values for single-molecule thermopower reported to date. (C) 2014 AIP Publishing LLC.

KW - MOLECULAR JUNCTIONS

KW - CONDUCTANCE

KW - HETEROJUNCTIONS

KW - THERMOPOWER

KW - DEPENDENCE

U2 - 10.1063/1.4871801

DO - 10.1063/1.4871801

M3 - Journal article

VL - 140

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 17

M1 - 174711

ER -