A comparison of electronic structure and optical properties between N-doped β-Ga2O3 and N–Zn co-doped β-Ga2O3

The electronic structure and optical properties of N-doped β-Ga2O3 and N–Zn co-doped β-Ga2O3 are investigated by the first-principles calculation. In the N–Zn co-doped β-Ga2O3 system, the lattice parameters of a, b, c, V decrease and the formation energy of N–Zn co-doped β-Ga2O3 is smaller in comparison with N-doped β-Ga2O3. There are two shallower acceptor impurity levels in N–Zn co-doped β-Ga2O3. Comparing with N-doped β-Ga2O3, the major absorption peak is red-shifted and the impurity absorption edge is blue-shifted for N–Zn co-doped β-Ga2O3. The results show that the N–Zn co-doped β-Ga2O3 is found to be a better method to push p-type conductivity in β-Ga2O3.