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 μV/K at room temperature, which is comparable with the highest measured values for single-molecule thermopower reported to date.
authors.affiliation: Department of Physics, Lancaster University, Lancaster LA1 4YB, United Kingdom.
authors.forename: Csaba G
authors.initials: CG
authors.lastname: Péterfalvi
authors.affiliation: Department of Physics, Lancaster University, Lancaster LA1 4YB, United Kingdom.
authors.forename: Iain
authors.initials: I
authors.lastname: Grace
authors.affiliation: Department of Physics, Lancaster University, Lancaster LA1 4YB, United Kingdom.
authors.forename: Dávid Zs
authors.initials: DZ
authors.lastname: Manrique
authors.affiliation: Department of Physics, Lancaster University, Lancaster LA1 4YB, United Kingdom.
authors.forename: Colin J
authors.initials: CJ
authors.lastname: Lambert