The efficient method for searching stable structures in herringbone-phase organic semiconductors using density functional theory

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.