Theoretical Discussion for Influence of Introduction of Gold Atom on Carrier Transport Property of Pentacene

Chem. J. Chinese Universities ›› 2011, Vol. 32 ›› Issue (8): 1819.

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Theoretical Discussion for Influence of Introduction of Gold Atom on Carrier Transport Property of Pentacene

GENG Yun¹, WU Shui-Xing¹, LI Hai-Bin¹, DUAN Yu-Ai¹, YANG Guo-Chun¹, SU Zhong-Min^1*, LIAO Yi^2*, SUN Guang-Yan³

1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
2. Department of Chemistry, Capital Normal University, Beijing 100048, China;
3. Key Laboratory of Natural Resources of the Changbai Mountain & Functional Molecules, Ministry of Education, Yanbian University, Yanji 133002, China

Received:2010-12-21 Revised:2011-03-26 Online:2011-08-10 Published:2011-07-19
Contact: SU Zhong-Min;LIAO Yi E-mail:zmsu@nenu.edu.cn;liaoy271@nenu.edu.cn
Supported by:
国家“九七三”计划项目(批准号: 2009CB623605)、国家自然科学基金(批准号: 20903020, 20703008)及“长江学者和创新团队发展计划”项目(批准号: IRT0714)资助.

Abstract

Abstract: As a well-known hole-transporting material, pentacene has been widely and intensively investigated. Here, the influence of introduction of gold atom on the hole transport property of pentacene was investigated by combining DFT with Marcus theory, focusing on intramolecular reorganization energy, intermolecular transfer integral and hole hopping rate. The results show that the main contributions to λ transits from the stretching of C-C bonds to the stretching of Au-Pentacene with Au introduced, and that this transition becomes increasingly intense when the Au atom is near the edge of pentacene. As for transfer integral, the introduction of Au atom results in the decrease of its value arising from the effect of both the geometries and character of frontier orbitals.

Key words: Pentacene, Transport material, Transport property, Density functional theory, Marcus theory

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GENG Yun, WU Shui-Xing, LI Hai-Bin, DUAN Yu-Ai, YANG Guo-Chun, SU Zhong-Min*, LIAO Yi*, SUN Guang-Yan. Theoretical Discussion for Influence of Introduction of Gold Atom on Carrier Transport Property of Pentacene[J]. Chem. J. Chinese Universities, 2011, 32(8): 1819.

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Theoretical Discussion for Influence of Introduction of Gold Atom on Carrier Transport Property of Pentacene

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