N–Mg dual-acceptor co-doping in CuCrO<inf>2</inf>studied by first-principles calculations

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Journal Article
Physics Letters, Section A: General, Atomic and Solid State Physics, 2016, 380 (45), pp. 3861 - 3865
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© 2016 Elsevier B.V. In this paper, N–Mg dual-acceptor co-doping in CuCrO 2 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 CuCrO 2 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 CuCrO 2 , the N–Mg codoped CuCrO 2 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 CuCrO 2 , which is good to enhance the p-type conductivity in CuCrO 2 .
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