We report results from molecular dynamics simulations of the etching of a Si surface by energetic Cl atoms (15 eV⩽E⩽200 eV). We find that the energy dependence of the Si yield (number of Si atoms desorbed per incident Cl ion) is in reasonable agreement with recent experiments and with previous simulations performed up to 50 eV. We also investigate the variation of the Si yield with the impact angle of incidence, the stoichiometry of the desorbed material, and the effect of a thermal background Cl flux to the surface in the presence of an ion flux at 50 eV. Surface roughening due to etching was observed and the calculated rms roughness is in reasonable agreement with experiments.

Molecular dynamics simulation of reactive ion etching of si by energetic cl ions

We review recent theoretical studies aimed at understanding gas/surface and gas-phase collisions at hyperthermal energies. The review is restricted to interactions between neutral species, and particular attention is given to the interactions of hyperthermal ground-state atomic oxygen (O(3P)) with hydrocarbons. Quantum mechanical and molecular dynamics calculations are used to simulate collisions of O(3P) with gas-phase methane, ethane, and propane molecules and with condensed-phase alkanethiolate self-assembled monolayers. The results of such studies are examined in the light of atomic-oxygen degradation of polymeric materials in low Earth orbit (LEO).

Hyperthermal chemistry in the gas phase and on surfaces: Theoretical studies

Improved sets of empirical interatomic potentials for silicon-fluorine and silicon-chlorine are presented. The Tersoff-Brenner potential form has been reparameterized using the density-functional theory (DFT) cluster calculations of Walch. Halogenated silicon cluster energetics computed with DFT are, on average, within several tenths of an eV of the energies of the corresponding clusters with the reparameterized empirical potential for both Si-F and Si-Cl. Using the reparameterized Tersoff-Brenner potentials, molecular-dynamics simulations of F and Cl atom exposure to undoped silicon surfaces are in excellent agreement with published data on etch probability, halogen coverage at steady state, and etch product distributions.

Improved interatomic potentials for silicon-fluorine and silicon-chlorine.

A mechanism for SiCl2 formation and desorption in the etching of Si(100)-(2×1) at low chlorine coverages is analyzed using first-principles calculations. We find that the two monochlorinated Si atoms of a surface dimer can rearrange into a metastable SiCl2(a) adsorbed species plus a Cl-free Si atom. Desorption of SiCl2 occurs via a two-step mechanism, in which the adsorbed species is preliminarily stabilized by the diffusion away of the free Si atom. The energy barrier to form SiCl2(a) is lower on a dimer next to a dimer vacancy than in an undamaged region of the surface, consistent with recent STM observation of preferential linear growth of etch pits along dimer rows.

Mechanism for SiCl2 formation and desorption and the growth of pits in the etching of Si(100) with chlorine

An interatomic potential has been developed to describe the dynamics of Si/Cl systems, with particular relevance to reactive ion etching of Si by energetic Cl ions. We have modified the Stillinger–Weber (SW) potential of Feil et al. by adding two new terms: (1) an embedding term that corrects for the variation in Si–Cl bond strength as a function of the number of neighbors, and (2) a four-body term to describe the variation of the Si–Si bond strength as a function of the number of neighbors of each Si atom and the atom types (a bond order correction). Calculated Si etch rates obtained from molecular dynamics simulations using the new potential are in better agreement with recent experimental results than those obtained with the unmodified potential. Predictions of the stoichiometry of the etch products are also markedly different between the two potentials.

An interatomic potential for reactive ion etching of si by cl ions

Molecular dynamics simulations of the reactions between gaseous fluorine atoms and (SiFx)n adsorbates on the Si{100}-(2 × 1) surface are performed using the SW potential with the WWC reparameteriza...

Molecular Dynamics Simulations of Reactions of Hyperthermal Fluorine Atoms with Fluorosilyl Adsorbates on the Si{100}-(2 × 1) Surface

Here, we report a method for visualizing the numerical results of molecular-dynamics simulations using a program (Mathematica) that is often readily available at undergraduate institutions. The results are beautiful, high-quality graphical animations of chemical reactions. These animations, or movies, of chemical reactions make theoretical chemistry accessble to both undergraduate students and colleagues who are not physical chemists. By actually showing students a picture of physical models, abstract ideas are made concrete and students are able to internalize the Dalton model of chemical reactions.

Creating Animations of Chemical Reactions

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Molecular Dynamics Simulations of Reactions of Hyperthermal Fluorine Atoms with Fluorosilyl Adsorbates on the Si{100}-(2 × 1) Surface

Creating Animations of Chemical Reactions