[22a-D903-1~13] 12.4 Organic light-emitting devices and organic transistors

10:00 AM - 10:15 AM JST(1:00 AM - 1:15 AM UTC)

[22a-D903-5] In-silico crystallization (3): Similarities between pitched pi-stacking and inclined brickwork structures and their simulation based on brickwork structures

〇Kirill Dmitrievich Bulgarevich¹, Kazuo Takimiya^1,2,3 (1.RIKEN, 2.Tohoku Univ., 3.Tohoku Univ. AIMR)

Keywords:

In-silico crystallization,Brickwork structure,Pitched pi-stacking structure

In organic semiconductor crystals, structures facilitating efficient pi-pi overlap hold promise for achieving high mobility. We have developed an original "in-silico crystallization" (ISC) algorithm for simulating the general brickwork structure and its similar variants. In this study, we daringly simulated the crystal structure of methylchalcogeno BDT, known to adopt a pitched pi-stacking structure, as a brickwork configuration. We confirmed that this simulation could reproduce the positional relationships of the pi-stacked molecules observed in the actual structure. We thus demonstrate that ISC could be expanded to simulating the pitched pi-stacking structures.