[24p-22B-1~14] 12.4 Organic light-emitting devices and organic transistors

1:45 PM - 2:00 PM JST(4:45 AM - 5:00 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation Award

[24p-22B-4] Molecular Dynamics Simulations to Reveal the Phase Transition Mechanism of Asymmetric liquid Crystalline Organic Semiconductors

〇(D)Tomoka Suzuki¹, Satoru Inoue², Antonio De Nicola³, Tomoharu Okada¹, Tatsuo Hasegawa², Giuseppe Milano⁴, Hiroyuki Matsui¹ (1.Yamagata Univ. ROEL, 2.Univ. of Tokyo, 3.SSM, 4.Univ. of Naples)

Keywords:

liquid crystalline organic semiconductor,molecular dynamics simulation,Smectic liquid crystal

We performed fully atomistic molecular dynamics(MD) simulations for para-tolyl-BTBT-C₁₀, asymmetric liquid crystalline organic semiconductor, to reveal the mechanism of molecular inversion and molecular diffusion around the phase transition temperatures. From the results of MD simulation, we obtained the crystal/smectic E(SmE)/smectic B(SmB) transitions. And at the SmE/SmB transition temperature, we observed molecular inversion dynamics, in which molecules first lie between molecular layers and then reenter the original or forward/backward layer.