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

[16a-E402-6] Crystal Structure Prediction of Organic Semiconductors Using Potential Curves

〇Takehiko Mori¹ (1.Tokyo Inst. Tech.)

Keywords:organic semiconductor, organic transistor, herringbone structure

Many organic semiconductors have the herringbone structure, but recently high-performance brickwork materials are investigated. In aromatic hydrocarbons, when the molecular plane is superior to the periphery, the herringbone structure breaks. Here, this is extended to thiophene-containing materials. The potential curve as a function of the dihedral angle has a minimum around 60^o in herringbone materials but around 130^o in theta-type materials, so we can predict the crystal structures correctly.