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

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

Tohru Sato, Katsuyuki Shizu, Kazuyoshi Tanaka, Hironori Kaji

Author Affiliations +

Funded by: Kyoto University and Research Center

Journal of Photonics for Energy, Vol. 2, Issue 1, 021201 (March 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.

Citation Download Citation

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

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

;

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE