N-Mg dual-acceptor co-doping in CuCrO2 studied by first-principles calculations

In this paper, N-Mg dual-acceptor co-doping in CuCrO2 is investigated by first-principles calculations. The electronic structure and formation energies of Mg substituting Cr-site, N substituting O-site, and co-doping of both Mg on Cr-site and N on O-site in CuCrO2 are calculated. It is found that the structure with N and Mg codoped at the nearest sites has the lowest energy due to a modest attractive interaction between the two dopants. Compared with single N or Mg doped CuCrO2, the N-Mg codoped CuCrO2 has a lower formation energy and shallower transition level. In addition, the total density of states (DOS) analysis shows that more hole states appear above the Fermi level and higher DOS for N-Mg co-doping is obtained in the N-Mg codoped CuCrO2, which is good to enhance the p-type conductivity in CuCrO2. (C) 2016 Elsevier B.V. All rights reserved.