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

[10a-S222-8] Prediction of Crystal Structure and Carrier Mobility for Organic Semiconductors: Simulation of Mobility Prediction

〇Hiroyuki Ishii¹, Shigeaki Obata^2,3, Naoyuki Niitsu⁴, Shun Watanabe⁴, Hitoshi Goto³, Kenji Hirose⁵, Nobuhiko Kobayashi¹, Toshihiro Okamoto⁴, Jun Takeya⁴ (1.Univ. of Tsukuba, 2.CONFLEX, 3.Toyohasi Univ. of Tech., 4.Univ. of Tokyo, 5.NEC)

Keywords:Mobility prediction, Crystal structure prediction, Simulation

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 carrier mobility prediction for organic semiconductor molecule C_10 -DNBDT.