First principles study of thermal decomposition of alkyl-gallium and tertiary butylarsine

We present a first principles molecular dynamics study of the decomposition processes of alkyl-gallium and tertiary butylarsine at the experimental pyrolysis temperatures. The good agreement of the theoretical results with available data allows us to link the microscopic picture offered by the simulations to the experimental findings. Furthermore, we investigate the beta-H elimination processes which represent an important rate limiting step directly influencing the epitaxial film growth. (C) 2000 American Institute of Physics. [S0021-9606(00)50621-7].