[14a-1E-1~9] 12.1 Fabrications and Structure Controls

[14a-1E-4] Molecular Dynamics Simulations of Organic Graphoepitaxy 1 – Modeling of the System and A Preliminary Result –

〇Susumu Ikeda¹ (1.Tohoku Univ.)

Keywords:organic semiconductor,graphoepitaxy,molecular dynamics simulation

Graphoepitaxy, in-plain oriented crystal growth on artificial microstructures, was discovered in the 1970’s in inorganic materials. We applied this technique to organic semiconductors and reported first achievement of organic graphoepitaxy using α-sexithiophene (6T) molecules and silicon substrates with periodic microgrooves on surface in 2006. In spite of much effort in experimental works, unclear points remain in its mechanism; I started to apply molecular dynamics (MD) simulations to the study of organic graphoepitaxy in order to solve its mechanism and find out important factors to control in-plane orientation of organic semiconductor thin films by graphoepitaxy. In a preliminary MD simulation, I obtained the result which qualitatively reproduces the previous experimental result of in-plane orientation change due to the surface chemical condition of the substrates. This suggests that MD simulations can play an important role to clarify the mechanism of organic graphoepitaxy.