Effects of N-doping concentration on the electronic structure and optical properties of N-doped β-Ga2O3

The electronic structures and the optical properties of N-doped beta-Ga2O3 with different N-doping concentrations are studied using the first-principles method. We find that the N substituting O(1) atom is the most stable structure for the smallest formation energy. After N-doping, the charge density distribution significantly changes, and the acceptor impurity level is introduced above the valence band and intersects with the Fermi level. The impurity absorption edges appear to shift toward longer wavelengths with an increase in N-doping concentration. The complex refractive index shows metallic characteristics in the N-doped beta-Ga2O3.