A molecular dynamics study of H radical bombardment of CH₃: SSi(1 0 0) - Comparison of simulation and experiment

Molecular dynamics (MD) simulations have been carried out to examine the bombardment of a methylated Si(1 0 0) surface with thermal (300 K) and elevated energy (1 and 5 eV) H radicals. The simulations are based on a reactive empirical bond order (REBO) potential energy function (PEF) for Si-C-H interactions. The observed product distributions and etch mechanisms for the removal of the CH₃ from the surface are consistent with experimental observations in the literature. All of the CH₃ groups are removed as Si_xC_yH_z species, with SiCH₆ being the predominant etch product. No formation of CH₄ is seen. Additionally, the accuracy of the REBO PEF for thermal processes is examined and the pertinent limitations are discussed as the basis for future development of simulations of plasma-surface interactions.