Abstract
The microscopic mechanisms for Zn diffusion in GaAs and Zn-induced interdiffusion in GaAs/AlAs superlattices are investigated by ab initio molecular dynamics. Among the various proposed mechanisms for Zn diffusion, kick-out by Ga interstitials has the lowest activation energy. Zn in-diffusion generates nonequilibrium group-III interstitials, which are bound to Zn by Coulomb forces. The interstitials follow the Zn diffusion front and disorder the superlattice. The calculated activation energies for these processes are in good agreement with the experimental data.
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