ESR anisotropy of organic semiconductor molecules: Calculation and experiment

Hiroyuki Matsui, Daisuke Kumaki, Eiji Takahashi, Kazuo Takimiya, Mitsuhiro Ikawa, Shizuo Tokito, Tatsuo Hasegawa

Research output: Contribution to journalConference articlepeer-review


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.

Original languageEnglish
Pages (from-to)6-9
Number of pages4
JournalMaterials Research Society Symposium Proceedings
Issue numberJanuary
Publication statusPublished - 2012
Externally publishedYes
Event2012 MRS Spring Meeting - San Francisco, CA, United States
Duration: 2012 Apr 92012 Apr 13

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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