CF3 interaction with Si(100)-(2×1): Molecular dynamics simulation

Abstract In this study, molecular dynamics simulations of CF 3 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 CF 3 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). CF 2 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 SiF x and CF x in the reaction layer are shown and the desorption of etch products is discussed.