Graduate Thesis Or Dissertation
 

Monte Carlo simulation of atomic diffusion in Si and GaAs via vacancies and interstitials

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  • A computer simulation program, which runs efficiently on micro-computers, for the diffusion of point defects in the diamond and zincblende structure was developed. The simulated point defects comprise vacancies, host or impurity interstitials on any of three types of interstitials sites, and impurities. Diffusion via vacancy first and second neighbor hopping, the Frank-Turnbull (vacancy-interstitial) and the kick-out (host-impurityinterstitial) mechanism are simulated. The program is entirely controlled by the user, who may simulate various diffusion models with different parameters, such as activation energies and bond energies. Thus, the evolution of an initial defect configuration as fed to the program - can be monitored in space and time, giving insight into the simulated model. The program was applied to the diffusion of Au into Si. It gave U-shaped profiles, similar to those observed, for both of the previously proposed models, a simple Frank-Turnbull and a simple kick-out hypothesis. These ignore any effects due to the charge states of the various species, variation of the Fermi level across the sample and throughout the process, and any effect due to electron-hole recombination enhancement of the process together with the variation of the minority carrier lifetime as a result of this process. Whereas the data of the simple Frank-Turnbull could be fitted to a complementary error function, the kick-out yielded an exponential profile close to the surface. Neither of the models could account for the right time dependence of the central gold concentration, which is known experimentally to be a square root law. It can be concluded that neither suggested model contains the physics required to explain the experimental data.
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