Defect properties of CuCrO2: A density functional theory calculation

Using the first-principles methods, we study the formation energetics properties of intrinsic defects, and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO2. Intrinsic defects, some typical acceptor-type, and donor-type extrinsic defects in their relevant charge state are considered. By systematically calculating the formation energies and transition energy, the results of calculation show that, V-Cu, O-i, and O-Cu are the relevant intrinsic defects in CuCrO2; among these intrinsic defects, V-Cu is the most efficient acceptor in CuCrO2. It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO2 because of their deep transition energy level. For all the acceptor-type extrinsic defects, substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO2. Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO2