Thermoelectric Transport from First-Principles : Biphenyl-Based Single-Molecule Junctions

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UDOMKICHDECHA, Werasak, ed. and others. Materials for Energy Infrastructure. 1. Auflage. Singapore: Springer, 2016, pp. 43-51. ISBN 978-981-287-723-9. Available under: doi: 10.1007/978-981-287-724-6_5
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Using first-principles electronic structure methods in conjunction with nonequilibrium Green function (NEGF) techniques, we study the thermoelectric transport through biphenyl-based single-molecule junctions. We show, based on our recently published works and their present extension to include also the electron energy current, that the single-molecule conductance, junction thermopower, and electron thermal conductance strongly depend on the choice of the molecular anchor group and on the geometry of the investigated gold-biphenyl-gold contacts. We compare two different anchor groups, sulfur and cyano. The electron-donating S anchor group gives rise to a positive thermopower, while the electron-withdrawing cyano anchor results in a negative thermopower. For the S-terminated biphenyl a strong variation of the transport coefficients with respect to the binding motif is observed, for CN-terminated biphenyl such variations remain small.

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ISO 690BÜRKLE, Marius, Fabian PAULY, Yoshihiro ASAI, 2016. Thermoelectric Transport from First-Principles : Biphenyl-Based Single-Molecule Junctions. In: UDOMKICHDECHA, Werasak, ed. and others. Materials for Energy Infrastructure. 1. Auflage. Singapore: Springer, 2016, pp. 43-51. ISBN 978-981-287-723-9. Available under: doi: 10.1007/978-981-287-724-6_5
BibTex
@incollection{Burkle2016Therm-33205,
  year={2016},
  doi={10.1007/978-981-287-724-6_5},
  title={Thermoelectric Transport from First-Principles : Biphenyl-Based Single-Molecule Junctions},
  edition={1. Auflage},
  isbn={978-981-287-723-9},
  publisher={Springer},
  address={Singapore},
  booktitle={Materials for Energy Infrastructure},
  pages={43--51},
  editor={Udomkichdecha, Werasak},
  author={Bürkle, Marius and Pauly, Fabian and Asai, Yoshihiro}
}
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