Tailoring thermopower of single-molecular junctions by temperature-induced surface reconstruction

Bailey C. Hsu*, Chiung-Yuan Lin, Yau Shian Hsieh, Yu-Chang Chen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


Recent experiments revealed that surface reconstruction occurs at around 300-400K in the interface of C60 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 Å may change from p- to n-type under surface reconstruction.

Original languageEnglish
Article number243103
JournalApplied Physics Letters
Issue number24
StatePublished - 10 Dec 2012


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