Migration mechanisms and diffusion barriers of carbon and native point defects in GaN

Carbon related defects are readily incorporated in GaN due to its abundance during growth both with MBE and MOCVD techniques. Employing first-principles calculations, we compute the migration barriers of carbon interstitials and we discuss possible relevant mechanisms of diffusion in the wurtzite GaN crystal. In addition, we calculate the migration barriers for the diffusion of the native defects of the crystal, i.e., gallium and nitrogen interstitials and vacancies. The minimum energy path and the migration barriers of these defects are obtained using the nudged elastic band method with the climbing image modification. In addition, the dimer method is used to independently determine the results. The results yield a quantitative description of carbon diffusion in GaN allowing for the determination of the most preferable migration paths.