Theoretical design for carrier-transporting molecules in view of vibronic couplings

Tohru Sato; Katsuyuki Shizu; Kazuyoshi Tanaka; Hironori Kaji

doi:10.1117/1.JPE.2.021201

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12 March 2012 Theoretical design for carrier-transporting molecules in view of vibronic couplings

Tohru Sato, Katsuyuki Shizu, Kazuyoshi Tanaka, Hironori Kaji

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J. of Photonics for Energy, 2(1), 021201 (2012). https://doi.org/10.1117/1.JPE.2.021201

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.

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Tohru Sato, Katsuyuki Shizu, Kazuyoshi Tanaka, and Hironori Kaji "Theoretical design for carrier-transporting molecules in view of vibronic couplings," Journal of Photonics for Energy 2(1), 021201 (12 March 2012). https://doi.org/10.1117/1.JPE.2.021201

Published: 12 March 2012

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