[11a-C214-1~13] 12.4 Organic light-emitting devices, organic transistors, and flexible devices

9:15 AM - 9:30 AM JST(12:15 AM - 12:30 AM UTC)

[11a-C214-2] Consideration of Crystal-Structure Dimensionality of Methylchalcogenated π-Conjugated Molecules by Structure-Swap Analysis

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

Keywords:

Sinlgle-crystal organic semiconductor,Brickwork crystal structure,MT-pyrene

Achieving high mobility in organic semiconductors requires crystal structures that provide two-dimensional intermolecular orbital overlap. We extend the FSE representation, derived from our crystal structure simulation algorithm that performs optimization of intermolecular interactions along the F/S/E directions, to the comparison of experimental crystal structures and analyze BW/iBW branching in methylchalcogenated pyrene/azapyrene series. Structure-swap analysis shows that the changes in MX-pyrene and MX-azapyrene can be understood in a unified manner from the interaction balance around MS-pyrene as the borderline case.