[18a-145-1~10] 12.4 Organic light-emitting devices and organic transistors

[18a-145-10] Large-scale electronic state calculation of organic transistor interface

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

Keywords:Organic semiconductor interface, Large-scale electronic state calculation, pentacene

Large-scale (ten-thousand-atom) electronic state calculation was carried out for organic transistor interfaces between pentacene (semiconductor layer) and Parylene C (insulating layer of amorphous organic polymer), so as to reproduce the Electron Spin Resonance (ESR) experiment by Matsui. The ESR spectrum implies the existence of semi-localized pi electron that has a spatial extension over tens of pentacene molecules. The present calculation reproduces the semi-localized pi state and its mechanism gives a foundation of device material design, the choice of insulating layer material.