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ESR Anisotropy of Organic Semiconductor Molecules: Calculation and Experiment

Published online by Cambridge University Press:  02 August 2012

Hiroyuki Matsui
Affiliation:
National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8562, Japan
Daisuke Kumaki
Affiliation:
Research Center for Organic Electronics (ROEL), Yamagata University, Yonezawa 992-8510, Japan
Eiji Takahashi
Affiliation:
National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8562, Japan Sumika Chemical Analysis Service (SCAS), Ltd., Osaka 541-0043, Japan
Kazuo Takimiya
Affiliation:
Graduate School of Engineering, Hiroshima University, Higashi-Hiroshima 739-8527, Japan
Mitsuhiro Ikawa
Affiliation:
National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8562, Japan
Shizuo Tokito
Affiliation:
Research Center for Organic Electronics (ROEL), Yamagata University, Yonezawa 992-8510, Japan
Tatsuo Hasegawa
Affiliation:
National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8562, Japan
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Abstract

We investigated the anisotropic g tensors of nine kinds of organic semiconductor molecules in the cationic state by density functional theory (DFT) calculations. Large anisotropy was obtained in sulfur-containing molecules because of the large spin-orbit coupling at the sulfur atoms. The calculated g values were validated by electron spin resonance (ESR) experiments for the cation radicals in solution.

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Copyright
Copyright © Materials Research Society 2012

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