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First-principles study of vacancy-assisted impurity diffusion in ZnO
oleh: Daniel Steiauf, John L. Lyons, Anderson Janotti, Chris G. Van de Walle
Format: | Article |
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Diterbitkan: | AIP Publishing LLC 2014-09-01 |
Deskripsi
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.