Physics – Condensed Matter – Materials Science
Scientific paper
1999-01-28
Physics
Condensed Matter
Materials Science
10 pages, 7 figures. Proceedings of COSIRES98. Accepted for publication in Nucl. Instrum. and Meth. B. See http://bifrost.lanl
Scientific paper
10.1016/S0168-583X(99)00203-7
We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational overhead, plus a rare event algorithm to give statistical accuracy over several orders of magnitude change in the dopant concentration. The code uses a molecular dynamics (MD) model, instead of the binary collision approximation (BCA) used in implant simulators such as TRIM and Marlowe, to describe ion-target interactions. Atomic interactions are described by a combination of `many-body' and screened Coulomb potentials. Inelastic energy loss is accounted for using a Firsov model, and electronic stopping is described by a Brandt-Kitagawa model which contains the single adjustable parameter for the entire scheme. Thus, the program is easily extensible to new ion-target combinations with the minimum of tuning, and is predictive over a wide range of implant energies and angles. The scheme is especially suited for calculating profiles due to low energy, large angle implants, and for situations where a predictive capability is required with the minimum of experimental validation. We give examples of using our code to calculate concentration profiles and 2D `point response' profiles of dopants in crystalline silicon, silicon-germanium blends, and gallium-arsenide. We can predict the experimental profile over five orders of magnitude for <100> and <110> channeling and for non-channeling implants at energies up to hundreds of keV.
Beardmore Keith M.
Gronbech-Jensen Niels
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