CF3 interaction with Si(1 0 0)-(2 × 1): Molecular dynamics simulation

In this study, molecular dynamics simulations of CF3 molecules interacting with the Si(1 0 0)-(2 × 1) surface were carried out using the improved Tersoff–Brenner potentials proposed by Humbird and Graves. They developed these potentials to provide a more accurate description of the Si–F interaction. We utilize these potentials to simulate the energy-dependent interaction of CF3 with silicon. Properties such as the Si etch yield, the composition and nature of the reaction layer formed on the surface and the bond densities are discussed. The results show that the density of Si–C bonds in the reaction layer does not decrease as a result of Si etching (for the exposures studied). CF2 is the dominant form of fluorocarbon present and its abundance remains constant over the course of the simulation; SiF is the main fluorosilyl species present. The depth profiles of SiFx and CFx in the reaction layer are shown and the desorption of etch products is discussed.