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.

7 pages, 8 figures

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• Dependence of Single Molecule Junction Conductance on Molecular Conformation
• Giant thermopower and figure of merit in single-molecule devices
• Simultaneous Determination of Conductance and Thermopower of Single Molecule Junctions
• Applicability of the Wide-Band Limit in DFT-Based Molecular Transport Calculations
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Cited by in corpus (1)

• Fundamental aspects of steady-state conversion of heat to work at the nanoscale