Molecular Dynamics Simulations of Organic Polymer Dry Etching at High Substrate Temperatures

Abstract

Molecular dynamics simulations of hydrocarbon beam injections into a poly(1,4-phenylene) substrate surface have been carried out at high substrate temperatures up to 600 K. As in a previous study [H. Yamada and S. Hamaguchi: J. Appl. Phys. 96 (2004) 6147] for the substrate at room temperature, classical multibody potential functions are used for covalent bonds of carbon and hydrogen atoms and a Lennard-Jones potential function for Van der Waals interactions. Hydrogen atoms provided by the beam tend to chemically break carbon bonds in the substrate whereas large momenta carried by energetic carbon atoms tend to sputter weakly bound surface atoms/atomic clusters from the substrate. It has been also observed that larger hydrocarbon clusters are more frequently sputtered at higher substrate temperatures.