Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2011-03-02
Phys. Rev. B 84, 041412(R) (2011)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
5 pages, 4 figures, PDFLaTeX
Scientific paper
10.1103/PhysRevB.84.041412
We study thermoelectric devices where a single 18-annulene molecule is connected to metallic zigzag graphene nanoribbons (ZGNR) via highly transparent contacts that allow for injection of evanescent wave functions from ZGNRs into the molecular ring. Their overlap generates a peak in the electronic transmission, while ZGNRs additionally suppress hole-like contributions to the thermopower. Thus optimized thermopower, together with suppression of phonon transport through ZGNR-molecule-ZGNR structure, yield the thermoelectric figure of merit ZT ~ 0.5 at room temperature and 0.5 < ZT < 2.5 below liquid nitrogen temperature. Using the nonequilibrium Green function formalism combined with density functional theory, recently extended to multiterminal devices, we show how the transmission resonance can also be manipulated by the voltage applied to a third ZGNR electrode, acting as the top gate covering molecular ring, to tune the value of ZT.
Markussen Troels
Nikolic Branislav K.
Saha Kamal Krishna
Thygesen Kristian S.
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