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_{m Cu}, O_i, and O_{m Cu} are the relevant intrinsic defects in CuCrO₂; among these intrinsic defects, V_{m Cu} is the most efficient acceptor in CuCrO₂. It finds that all the donor-type extrinsic defects are difficult to induce 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.