Journal
CHEMICAL PHYSICS LETTERS
Volume 486, Issue 4-6, Pages 130-136Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2009.12.075
Keywords
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Funding
- Japan Society for the Promotion of Science (JSPS) [20550163, 20038028]
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan [B-09]
- Grants-in-Aid for Scientific Research [20038028, 20550163, 21245044] Funding Source: KAKEN
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To investigate the hole-transport properties of triphenylamine (TPA) and its derivatives, such as TPD, the relative order of vibronic coupling constants (VCCs) for TPA cation is analyzed using vibronic coupling density analysis. Vibronic coupling density analysis reveals that strong localization of electron-density difference in N atoms reduces reorganization energies for TPA and TPD cations. For TPD, conformational change in not only central biphenyl unit but also tolyl and phenyl groups contribute to the reorganization energy. Introducing a heteroatom into a carbon backbone is expected to reduce VCCs and reorganization energies, and hence improve hole mobility. (C) 2009 Elsevier B. V. All rights reserved.
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