Special Section on Organic Light-Emitting Materials and Devices

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

[+] Author Affiliations
Tohru Sato, Kazuyoshi Tanaka

Kyoto University, Department of Molecular Engineering, Graduate School of Engineering, Kyoto 615-8510, Japan

Katsuyuki Shizu

Kyoto University, Department of Molecular Engineering, Graduate School of Engineering, Kyoto 615-8510, Japan

Center for Organic Photonics and Electronics Research, Kyushu University, Fukuoka 819-0395, Japan

Hironori Kaji

Kyoto University, Institute for Chemical Research, Kyoto 611-0011, Japan

J. Photon. Energy. 2(1), 021201 (Mar 12, 2012). doi:10.1117/1.JPE.2.021201
History: Received September 6, 2011; Revised December 2, 2011; Accepted January 4, 2012
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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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© 2012 Society of Photo-Optical Instrumentation Engineers

Citation

Tohru Sato ; Katsuyuki Shizu ; Kazuyoshi Tanaka and Hironori Kaji
"Theoretical design for carrier-transporting molecules in view of vibronic couplings", J. Photon. Energy. 2(1), 021201 (Mar 12, 2012). ; http://dx.doi.org/10.1117/1.JPE.2.021201


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