Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
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 -