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

[20p-B104-9] Intralayer intermolecular interactions in layered crystalline organic semiconductors:
Effects of aromatic rings and alkyl chain

〇Seiji Tsuzuki¹, Satoru Inoue¹, Ryota Ono¹, Toshiki Higashino², Shunto Arai¹, Tatsuo Hasegawa¹ (1.Univ. Tokyo, 2.AIST)

Keywords:layered crystalline organic semiconductors, intermolecular interactions, dispersion corrected DFT calculations

Details of intermolecular interactions in crystals is important for the design and development of organic semiconductors. The interactions of alkyl-substituted BTBT with adjacent molecules in crystals have been studied by first-principles calculation, but the details of the effects of aromatic rings and alkyl chain length on the intermolecular interactions have not been elucidated. In this study, we studied the effects of aromatic rings and alkyl chain length on the intermolecular interaction with adjacent molecules using the dispersion corrected density functional calculations.