Presentation Information
[3P100]Efficient crystal structure prediction methods based on the herringbone model
*Shuya Hakata1, Hiroyuki Ishii1, Hirokazu Takaki1, Toshihiro Okamoto2, Junichi Takeya3 (1. University of Tsukuba, 2. Tokyo Institute of Technology, 3. The University of Tokyo)
The charge transport efficiency of a crystalline, small-molecule organic semiconductor is governed by its molecular packing structure, and most high-mobility organic semiconductors exhibit a two-dimensional herringbone packing structure. We propose an efficient analysis method based on density functional theory to predict the crystal structures of organic crystals, where the search space is restricted to the herringbone structure under a rigid molecule approximation. As a demonstration, we apply this method to promising molecules and successfully predict the crystal structures from their molecular structural formulas without using experimental data.