Title: Tailoring thermopower of single-molecular junctions by temperature-induced surface reconstruction
Authors: Hsu, Bailey C.
Lin, Chiung-Yuan
Hsieh, Yau-Shian
Chen, Yu-Chang
Department of Electrophysics
Department of Electronics Engineering and Institute of Electronics
Issue Date: 10-Dec-2012
Abstract: Recent experiments revealed that surface reconstruction occurs at around 300-400 K in the interface of C-60 adsorbed on Cu(111) substrate by scanning tunneling microscope techniques. To understand effects of such reconstruction on thermopower, we investigate the Seebeck coefficients of C-60 single-molecular junctions without and with surface reconstruction as a function of temperature at different tip-to-molecule heights from first-principles. Our calculations show that surface reconstruction can enhance or suppress Seebeck coefficients according to junctions at different tip heights. We further observe that the Seebeck coefficient of the junction at d = 3.4 angstrom may change from p- to n-type under surface reconstruction. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4769814]
URI: http://dx.doi.org/10.1063/1.4769814
ISSN: 0003-6951
DOI: 10.1063/1.4769814
Volume: 101
Issue: 24
End Page: 
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