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Journal of Photonics for Energy

Theoretical design for carrier-transporting molecules in view of vibronic couplings
Author(s): Tohru Sato; Katsuyuki Shizu; Kazuyoshi Tanaka; Hironori Kaji
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Paper Abstract

Vibronic coupling constants (VCC) in aromatic diboranes are calculated. For a carrier-transporting molecule, vibronic couplings should be small. Vibronic couplings, or reorganization energy, can be controlled by applying the vibronic coupling density (VCD) analysis. To suppress vibronic couplings, electron density difference should be localized not on bonds but on atoms. Aromatic diboranes as electron-transporting molecules are designed based on this design principle. Introducing the protecting groups that prevent the boron atoms in the diborane from being attacked suppresses the vibronic couplings. Based on the nonequilibrium Green's function (NEGF) theory, energy dissipations through a single molecule are also calculated.

Paper Details

Date Published: 12 March 2012
PDF: 11 pages
J. Photon. Energy 2(1) 021201 doi: 10.1117/1.JPE.2.021201
Published in: Journal of Photonics for Energy Volume 2, Issue 1
Show Author Affiliations
Tohru Sato, Kyoto Univ. (Japan)
Katsuyuki Shizu, Kyoto Univ. (Japan)
Kazuyoshi Tanaka, Kyoto Univ. (Japan)
Hironori Kaji, Kyoto Univ. (Japan)

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