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Torres A, Pontes RB, da Silva AJ, et al. Tuning the thermoelectric properties of a single-molecule junction by mechanical stretching. Phys Chem Chem Phys. 2015;17(7):5386-92doi: 10.1039/c4cp04635h.
Torres, A., Pontes, R. B., da Silva, A. J., & Fazzio, A. (2015). Tuning the thermoelectric properties of a single-molecule junction by mechanical stretching. Physical chemistry chemical physics : PCCP, 17(7), 5386-92. https://doi.org/10.1039/c4cp04635h
Torres, Alberto, et al. "Tuning the thermoelectric properties of a single-molecule junction by mechanical stretching." Physical chemistry chemical physics : PCCP vol. 17,7 (2015): 5386-92. doi: https://doi.org/10.1039/c4cp04635h
Torres A, Pontes RB, da Silva AJ, Fazzio A. Tuning the thermoelectric properties of a single-molecule junction by mechanical stretching. Phys Chem Chem Phys. 2015 Feb 21;17(7):5386-92. doi: 10.1039/c4cp04635h. PMID: 25612893.
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Phys Chem Chem Phys. 2015 Feb 21;17(7):5386-92. doi: 10.1039/c4cp04635h.

Tuning the thermoelectric properties of a single-molecule junction by mechanical stretching.

Physical chemistry chemical physics : PCCP

Alberto Torres, Renato B Pontes, Antônio J R da Silva, Adalberto Fazzio

Affiliations

  1. Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970, São Paulo, SP, Brazil. [email protected] [email protected].

PMID: 25612893 DOI: 10.1039/c4cp04635h

Abstract

We theoretically investigate, as a function of the stretching, the behaviour of the thermoelectric properties - the Seebeck coefficient (S), the electronic heat conductance (κel) and the figure of merit (ZT) - of a molecule-based junction composed of a benzene-1,4-dithiolate molecule (BDT) coupled to Au(111) surfaces at room temperature. We show that the thermoelectric properties of a single molecule junction can be tuned by mechanic stretching. The Seebeck coefficient is positive, indicating that it is dominated by the HOMO. Furthermore, it increases as the HOMO level, which is associated to the sulphur atom, tends towards energies close to the Fermi energy. By modelling the transmission coefficient of the system as a single Lorentzian peak, we propose a scheme to obtain the maximum ZT of any molecular junction.

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