First-principles study of vacancy-assisted impurity diffusion in ZnO
Abstract
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Sep 01, 2014
- Source ID
- 10.1063/1.4894195
Entities
People
- Anderson Janotti
- Chris G. Van de Walle
- Daniel Steiauf
- John L. Lyons
Organizations
- Army Research Office
- University of California