First principles calculation of Ga-N codoped wurtzite ZnO

The electronic structures of N single-doped and Ga-N codoped wurtzite ZnO have been studied using first-principles density-functional theory. The calculated total and site-decomposed densities of states distinctly show a new peak of N-related states near the top of valence band in both doped cases. Comparing to the case of N single-dopant, average hole effective masses are much lower when Ga-N codoping is used. This indicates that the p-type conductivity of Ga-N codoped ZnO can be enhanced much more effectively.