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

Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms
Publication Date
DOI: 10.1016/j.nimb.2004.10.051
  • Molecular Dynamics
  • Universal Potential
  • Density Functional Theory


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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