[16a-E402-1~12] 12.4 Organic light-emitting devices and organic transistors

[16a-E402-9] In-silico crystallization (2): Experimental confirmation of simulated brickwork structures and expansion of applicability to other crystal systems

〇Kirill Dmitrievich Bulgarevich¹, Shingo Horiuchi^1,2, 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. We have developed an "in-silico crystallization (ISC)" algorithm which simulates the mutual positions of molecules in a general brickwork structure, and applied ISC to an unknown molecule, MT-perylene. In this work, we have synthesized MT-perylene and confirmed the usefulness of ISC by comparing its true crystal structure with the simulated one. We have also expanded the applicability of ISC to other brickwork-related crystal systems.