[20a-D102-1~11] 12.4 Organic light-emitting devices and organic transistors

[20a-D102-11] Large-scale electronic state calculation in disordered pentacene thin film

〇Takeo Hoshi¹, Yukiya Abe¹, Akiyoshi Kuwata¹, Kohsuke Kakuda¹, Takatoshi Fujita², Hiroyuki Matsui³ (1.Tottori Univ., 2.Inst. Mol. Sci., 3.Yamagata Univ.)

Keywords:Organic transister, Large-scale electronic state calculation, Pentacene

Large-scale electronic state calculation was carried out in disordered pentacene thin films, so as to compare the electron spin resonance (ESR) experiment by Matsui. The analysis of ESR spectrum gives the electron localization, which is crucial for the device property. The large-scale calculaiton method by Hoshi, on the other hand, can handle large systems that can be compared directly to the experiment. As a preliminary result, the disordered thin film with 128 molecules gives localized wavefunctions that spread over about 30 molecules or less, which is consistent to the experiment.