[17a-M_123-1~12] 12.4 Organic light-emitting devices, organic transistors, and flexible devices

11:15 AM - 11:30 AM JST(2:15 AM - 2:30 AM UTC)

[17a-M_123-9] Development of a fast stepwise crystal structure prediction for layered organic semiconductors combining force fields and DFT

〇Mao Miyoshi¹, Ryota Ono¹, Seiji Tsuzuki¹, Tatsuo Hasegawa¹ (1.Univ. Tokyo)

Keywords:

organic semiconductor,crystal structure prediction,density functional theory

We have developed an efficient crystal structure prediction method for layered organic semiconductors. By combining force field (FF) and density functional theory (DFT) calculations under the assumption of glide-reflection symmetry, we explored the molecular arrangements of BTBT and BTNT systems. Our search identified two distinct stable structures, characterized by the direction of parallel stacking relative to the glide plane (a-stack and b-stack). We clarified how the gain in dispersion forces associated with increasing skeletal size influences these arrangement modes, which was found to be consistent with experimental observations. This method provides an effective approach for the rapid structural evaluation of novel organic skeletons with unknown crystal structures.