An Improvement of Stillinger–Weber Interatomic Potential Model for Reactive Ion Etching Simulations

An approach to improve the interatomic potential model by Stillinger and Weber (SW), which has been frequently utilized for molecular dynamics simulations of energetic-particle-induced surface reactions, was proposed. It was found that this well-known model for Si/halogen systems had a flaw in its three-body potential form if it was applied to reactive ion etching simulations. The repulsive interaction is overestimated owing to the simple summation form ∑i, j,khjik when a halogen atom is surrounded by more than three atoms. This situation always occurs when a high-energy halogen penetrates a Si lattice and, in this case, the penetration energy into the lattice is overestimated. The test simulations using our model showed that the surface structures predicted were markedly different from those using the original model. This improved model has a profound effect on the prediction of surface structures.

[1]  D. Brenner,et al.  Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. , 1990, Physical review. B, Condensed matter.

[2]  David B. Graves,et al.  ENERGETIC ION BOMBARDMENT OF SIO2 SURFACES : MOLECULAR DYNAMICS SIMULATIONS , 1998 .

[3]  J. Tersoff,et al.  Empirical interatomic potential for carbon, with application to amorphous carbon. , 1988, Physical review letters.

[4]  J. Tersoff,et al.  New empirical model for the structural properties of silicon. , 1986, Physical review letters.

[5]  Nobuo Fujiwara,et al.  Developments of Plasma Etching Technology for Fabricating Semiconductor Devices , 2008 .

[6]  H. Ohta,et al.  Numerical Investigation on Origin of Microscopic Surface Roughness during Si Etching by Chemically Reactive Plasmas , 2008 .

[7]  David B. Graves,et al.  New C–F interatomic potential for molecular dynamics simulation of fluorocarbon film formation , 2000 .

[8]  P. Bagus,et al.  Ab initio cluster study of the interaction of fluorine and chlorine with the Si(111) surface , 1983 .

[9]  Car,et al.  Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.

[10]  H. F. Winters,et al.  Ion- and electron-assisted gas-surface chemistry—An important effect in plasma etching , 1979 .

[11]  S. Hamaguchi,et al.  Classical interatomic potentials for Si-O-F and Si-O-Cl systems , 2001 .

[12]  A. Voter,et al.  MOLECULAR DYNAMICS SIMULATION OF REACTIVE ION ETCHING OF SI BY ENERGETIC CL IONS , 1997 .

[13]  Weber,et al.  Fluorination of the dimerized Si(100) surface studied by molecular-dynamics simulation. , 1989, Physical review letters.

[14]  J. Tersoff,et al.  New empirical approach for the structure and energy of covalent systems. , 1988, Physical review. B, Condensed matter.

[15]  A. Voter,et al.  AN INTERATOMIC POTENTIAL FOR REACTIVE ION ETCHING OF SI BY CL IONS , 1999 .

[16]  J. Tersoff,et al.  Empirical interatomic potential for silicon with improved elastic properties. , 1988, Physical review. B, Condensed matter.

[17]  Satoshi Hamaguchi,et al.  Molecular dynamics simulation of silicon and silicon dioxide etching by energetic halogen beams , 2001 .

[18]  Koji Eriguchi,et al.  An interatomic potential model for molecular dynamics simulation of silicon etching by Br+-containing plasmas , 2008 .

[19]  Weber,et al.  Computer simulation of local order in condensed phases of silicon. , 1985, Physical review. B, Condensed matter.

[20]  Shahid Rauf,et al.  Molecular-dynamics model of energetic fluorocarbon-ion bombardment on SiO2 I. Basic model and CF2+-ion etch characterization , 2005 .

[21]  J. Dieleman,et al.  Chemical sputtering of Si related to roughness formation of a Cl‐passivated Si surface , 1993 .

[22]  J. Tersoff,et al.  Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. , 1989, Physical review. B, Condensed matter.

[23]  D. Graves,et al.  Molecular dynamics simulations of Ar+ and Cl+ impacts onto silicon surfaces: Distributions of reflected energies and angles , 1998 .