Presentation Information
[17p-PB1-3]Molecular dynamics simulations of annealing in liquid crystalline organic semiconductor thin films
〇Wataru Miyata1, Rikuo Suzuki1, Daichi Ikejima1, Antonio De Nicola2, Giuseppe Milano3, Hiroyuki Matsui1 (1.ROEL, Yamagata Univ., 2.CINECA, 3.Univ. of Naples Federico II)
Keywords:
Organic semiconductor,Molecular dynamics simulation
In organic transistors, charge transport is strongly influenced by molecular orientation near the semiconductor/dielectric interface. In this study, molecular dynamics simulations were performed to investigate the annealing behavior of liquid crystalline Ph-BTBT-C10 thin films, focusing on substrate-dependent molecular orientation and film stability. Bilayer thin-film models based on single-crystal X-ray structures were placed on either an SiO2 substrate or a Ph-BTBT-C10 molecular film substrate. The systems were heated up to 400 K, and orientational order parameters were analyzed. A significant decrease in molecular orientation was observed around 390 K for both substrates. While the bilayer structure remained stable on the molecular film substrate at 400 K, structural collapse occurred on the SiO2 substrate. These results indicate that substrate properties affect thin-film stability and that the orientational transition temperature in thin films is lower than that of bulk crystals.