[9p-Z11-1~17] 12.4 Organic light-emitting devices and organic transistors

[9p-Z11-3] Stepwise Crystal Structure Prediction of Polyacenes Based on Layered Crystallinity
and Symmetry Ⅱ

〇kanata koyama^1,2, Seiji Tsuzuki², Yasuhiro Shimoi², Shunto Arai¹, Tatsuo Hasegawa¹ (1.Tokyo Univ., 2.AIST)

Keywords:organic semiconductor, crystal structure prediction, symmetry

The quality of semiconductor properties of organic semiconductors can only be assessed by knowing their crystal structures. However, conventional crystal structure prediction has a drawback of generating innumerable structural candidates. Based on the empirical assumption that only structures with relatively high symmetry at room temperature can be realized, we have developed a new crystal structure based on We propose a method for structure search under the assumptions of symmetry and stratification.Following I, we apply the method to the anthracene system, which can be extended to systems with slightly collapsed stratification.