[20p-B104-1~20] 12.4 Organic light-emitting devices and organic transistors

[20p-B104-12] In-Silico Crystallization: Computationally Recreating Brickwork Structures of Methylchalcogenated Pyrenes

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

Keywords:Single-Crystal Organic Field-Effect Transistors, In-Silico Crystallization, Brickwork Structure

Organic semiconductor materials that crystallize into brickwork structure, which facilitates efficient two-dimensional molecular orbital overlaps, are promising as high-mobility materials. In this study, we have developed an "in-silico crystallization" algorithm in which the mutual positions of molecules in a brickwork structure are optimized by using quantum chemical calculations of the interactions between two molecules while moving the molecules. Using this algorithm, the crystal structures of MO-, MT-, and MS-pyrene predicted using only "brickwork structure type" as prior knowledge were in good agreement with the real structures, including minor differences in two-dimensionality.