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The effect of interatomic potential in molecular dynamics simulation of low energy ion implantation

Authors
Journal
Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms
0168-583X
Publisher
Elsevier
Publication Date
Volume
228
Identifiers
DOI: 10.1016/j.nimb.2004.10.051
Keywords
  • Molecular Dynamics
  • Universal Potential
  • Density Functional Theory

Abstract

Abstract Being able to accurately predict dopant profiles at sub-keV implant energies is critical for the microelectronic industry. Molecular Dynamics (MD), with its capability to account for multiple interactions as energy lowers, is an increasingly popular simulation method. We report our work on sub-keV implantation using MD and investigate the effect of different interatomic potentials on the range profiles. As an approximation, only pair potentials are considered in this work. Density Functional Theory (DFT) is used to calculate the pair potentials for a wide range of dopants (B, C, N, F, Si, P, Ga, Ge, As, In and Sb) in single crystalline silicon. A commonly used repulsive potential is also included in the study. Importance of the repulsive and attractive regions of the potential has been investigated with different elements and we show that a potential depicting the right attractive forces is especially important for heavy elements at low energies.

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