安定なHB構造を有する有機半導体の効率的な探索法について、Applied Physics Express に掲載されました。本論文は、竹谷純一先生（東京大学）、小林伸彦先生（筑波大学）、石井宏幸先生（筑波大学）との共同研究成果です。
“The efficient method for searching stable structures in herringbone-phase organic semiconductors using density functional theory”
Shuya Hakata, Hiroyuki Ishii, Hirokazu Takaki, Toshihiro Okamoto, Jun Takeya and Nobuhiko Kobayashi
Abstract
We present the herringbone structure search (HSS) method to predict the crystal structures of organic semiconductors from molecular structural formulas. The charge transport efficiency of small-molecule organic semiconductors is governed by molecular packing, often in a two-dimensional herringbone structure. This method predicts crystal structures within the herringbone framework using the density functional theory. As a demonstration, we successfully applied it to promising molecules, predicting crystal structures that agreed well with experimental data. This method offers an efficient approach for in silico screening of new organic molecules, aiding the development of high-performance organic semiconductors.
https://iopscience.iop.org/article/10.35848/1882-0786/ad7f21/meta