[19p-W242-1~7] 12.1 Fabrications and Structure Controls

[19p-W242-3] Molecular Dynamics Simulations of Organic Graphoepitaxy 2 – Mechanism causes variation in in-plane orientation –

〇Susumu Ikeda¹ (1.WPI-AIMR, Tohoku Univ.)

Keywords:graphoepitaxy,organic semiconductor

Some preliminary results of molecular dynamics (MD) simulation reproducing the graphoepitaxy of organic semiconductor sexithiophene (6T) molecules were reported in the last JSAP meeting. This time, structural and physical parameters of molecules and substrates were carefully optimized, and accurate reproduction of the crystal structure of 6T has been achieved. Furthermore, it has been revealed that the variation in in-plane orientation of 6T crystals depending on the chemical conditions of the substrate surface observed in experiments was probably cause by the difference of the arrangement of 6T molecules in the initial stage of nucleation and growth.