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

[9p-Z11-2] Stepwise Crystal Structure Prediction of Polyacene Based on Layeredness and Symmetry (I): Crystal structure prediction of pentacene

〇Seiji Tsuzuki¹, Kanata Koyama^1,2, Yukihiro Shimoi¹, Shunto Arai², Tatsuo Hasegawa² (1.AIST, 2.Univ. Tokyo)

Keywords:organic semiconductor, crystal structure prediction, dispersion corrected density functional method

Crystal structure prediction of organic semiconductors is important for efficient development of new organic semiconductors, but it was difficult to predict due to cost and other problems with conventional methods. Therefore, we have developed a method to efficiently predict the structure of layered crystals of organic semiconductors by using the intermolecular interaction energies of adjacent molecules analyzed by the dispersion corrected density functional method to limit the number of candidate structures by hierarchical method. We also report on the structure prediction of pentacene crystals using this method.