[10a-S222-1~12] 12.4 Organic light-emitting devices and organic transistors

[10a-S222-7] Prediction of Crystal Structure and Carrier Mobility for Organic Semiconductors: Simulation of Crystal Structure Prediction

〇Shigeaki Obata^1,2, Hiroyuki Ishii³, Naoyuki Niitsu⁴, Shun Watanabe⁴, Hitoshi Goto², Kenji Hirose⁵, Nobuhiko Kobayashi³, Toshihiro Okamoto⁴, Jun Takeya⁴ (1.CONFLEX, 2.Toyohashi Univ. of Tech., 3.Univ. of Tsukuba, 4.Univ. of Tokyo, 5.NEC)

Keywords:Crystal structure prediction, Mobility prediction, Powder X-ray diffraction

In order to develop organic semiconductor devices with higher mobility, a material design considering characters and spatial arrangements of organic semiconductor molecules is important. Therefore, we have developed a technique to predict crystal structure and its carrier mobility for organic semiconductors by applying a technique to predict crystal structure of organic molecule from its structural formula. Here, we will present results of crystal structure prediction for organic semiconductor molecule C₁₀-DNBDT.