Development of a molecular dynamics potential for Si–H systems and its application to CVD reaction.pdf

Surface Science 560 (2004) 1–11 /locate/susc Development of a molecular dynamics potential for Si–H systems and its application to CVD reaction processes S. Izumi a,*, Y. Sato b, S. Hara a, S. Sakai a a Department of Mechanical Engineering, School of Engineering, The University of Tokyo, 7-3-1, Bunkyo-ku, Hongo, Tokyo 1138656, Japan b Mechanical systems Laboratory, Toshiba Corporation, 1, Komukai Toshiba-cho, Saiwai-ku, Kanagawa, Kawasaki 2128582, Japan Received 18 September 2003; accepted for publication 12 May 2004 Available online 31 May 2004 Abstract In order to investigate the reaction probability of silane dissociative adsorption, we developed a new Si–H potential which reproduces the energy and vibration wave number of silicon hydride clusters as well as the activation energy of silane dissociative adsorption at the level of ab-inito calculation. By using molecular dynamics involving our potential, the dependence of reaction probability on molecular and substrate temperatures was investigated and was compared with the experimental results of the translationally activated process. It was found that the reaction probability is significantly more dependent on the internal energy of the silane than on the substrate temperature, and that the process is of a non-Arrhenius type. The reaction probability increases linearly with an increase in translation energy. The dependence on the substrate temperature qualitatively agreed with the experimental results. However, our calculations showed a linear dependence on translation energy, while the experiment showed an exponential