The Electronic Structure and Formation Energies of Ni-doped CuAlO₂ by Density Functional Theory Calculation

The electronic structure and formation energies of Ni-doped CuAlO₂ are calculated by first-principles calculations. Our results show that Ni is good for p-type doping in CuAlO₂. When Ni is doped into CuAlO₂, it prefers to substitute Al-site. Ni_Al is a shallow acceptor, while Ni_Cu is a deep acceptor and its formation energy is high. Further electronic structure calculations show that strong hybridization happens between Ni-3d and O-2p states for Ni substituting Al-site, while localized Ni-3d states are found for Ni substituting Cu-site.