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First-principles study of vacancy-assisted impurity diffusion in ZnO
21.For all atomic PAW sets, the outermost s- and p-electrons are treated as valence. For Zn, the 3d-electrons are in the valence as well.
27. Semiconductors: Data Handbook, 3rd ed., edited by O. Madelung (Springer, Berlin, 2003).
29.The plane-wave cutoff energy is 300 eV. For electronic self-consistency, the energy is converged to 0.1 meV. Structures are optimized until forces are smaller than 20 meV/Å.
33.“Standard thermodynamic properties of chemical substances,” CRC Handbook of Chemistry and Physics, 92nd ed., edited by W. M. Haynes (CRC Press/Taylor and Francis, Boca Raton, FL, 2012).
40. R. W. Balluffi, S. M. Allen, and W. C. Carter, Kinetics of Materials (Wiley, 2005).
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Group-III elements act as donors in ZnO when incorporated on the Zn site. Their incorporation and behavior upon annealing is governed by diffusion, which proceeds mainly through a vacancy-assisted process. We report first-principles calculations for the migration of Al, Ga, and In donors in ZnO, based on density functional theory using a hybrid functional. From the calculated migration barriers and formation energies, we determine diffusion activation energies and estimate annealing temperatures. Impurity-vacancy binding energies and migration barriers decrease from Al to In. Activation energies for vacancy-assisted diffusion are lowest for In and highest for Al.
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