[16a-1G-1~10] 12.4 Organic light-emitting devices and organic transistors

[16a-1G-5] Pressure Induced Structural Change of Rubrene Crystal: A Computational Crystal Structure Prediction Study

Shigeaki Obata^1,2, Hitoshi Goto¹, 〇Yukihiro Shimoi² (1.Toyohashi Univ. Tech., 2.RISC-AIST)

Keywords:organic semiconductor,crystal structure,phase transition

Weak intermolecular interaction in organic semiconductors is the origin of mechanical flexibility in organic field effect transistors and also brings about large pressure effects on their properties. Carrier mobility is enhanced under pressure in rubrene and DNTT. We have studied the structural changes of organic molecules under finite pressure using the computational method of crystal structure prediction. In this presentation, we will show the structural changes and phase transitions of rubrene crystal induced by pressure.