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Thermoelectric performance of various benzo-difuran wires

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Article number174711
<mark>Journal publication date</mark>7/05/2014
<mark>Journal</mark>Journal of Chemical Physics
Issue number17
Number of pages7
Publication StatusPublished
<mark>Original language</mark>English


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.