[12a-N205-1~12] 12.4 Organic light-emitting devices and organic transistors

[12a-N205-1] Analysis of interlayer intermolecular interactions in layered crystalline organic semiconductors

〇Seiji Tsuzuki¹, Kanata Koyama¹, Satoru Inoue¹, Satoshi Matsuoka¹, Shunto Arai¹, Tatsuo Hasegawa¹ (1.Univ Tokyo)

Keywords:Crystal structure, Intermolecular interactions, Dispersion corrected density functional theory

Intermolecular interactions in thin film semiconductor crystals control the molecular arrangement and also affect electron transport. Therefore, detailed information on the intermolecular interactions are important for the design and development of organic semiconductors Analysis of the intermolecular interactions within the same layer of the layered crystal of alkyl-substituted BTBTs has been reported. But the details of the intermolecular interaction with the adjacent layer have not been well understood. Therefore, we analyzed the intermolecular interactions with the adjacent layers using the dispersion corrected density functional theory calculations.