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First principles study of carbon diffusion in GaN

Carbon is a readily incorporated impurity during growth in GaN and is known for deteriorating the electronic properties of devices. We study the diffusion of carbon in GaN employing Density Functional Theory. We compute the migration barriers of carbon interstitials and we propose possible mechanisms of diffusion in the wurtzite GaN crystal. The Minimum Energy Paths (MEP) and the migration barriers are obtained using the Nudged Elastic Band (NEB) method as well as the Dimer method. Apart from the neutral carbon interstitial, we also study the diffusion of carbon in the most relevant charged states of 1-, 1+ and 2+. Our results indicate that carbon interstitials are mobile at growth temperatures.