[13a-A409-1~9] 12.4 Organic light-emitting devices and organic transistors

[13a-A409-3] Relative stability of herringbone and parallel pentacene crystals

〇Seiji Tsuzuki¹, Yukihiro Shimoi¹, Kanata Koyama², Shunto Arai², Tatsuo Hasegawa² (1.AIST, 2.Univ. Tokyo)

Keywords:intermolecular interaction, pentacene dimer, dispersion corrected DFT method

The electron transport of organic semiconductors is mainly determined by the overlap of the highest occupied molecular orbitals (electron transfer integral). Therefore, control of molecular arrangement in crystal is an important issue in the design of organic semiconductors. Crystals of organic semiconductors composed of polycyclic aromatic molecules often have herringbone structures, but the reason of the stability of herringbone structures is not clear. In this study, the stability of the herringbone structure and the virtual parallel (layered) structure of pentacene was compared using dispersion corrected DFT method, and we discussed the reason why the herringbone structure was more stable.