中国物理B ›› 2012, Vol. 21 ›› Issue (8): 87105-087105.doi: 10.1088/1674-1056/21/8/087105
• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇 下一篇
方志杰a b, 朱基珍a, 周江a, 莫曼a
Fang Zhi-Jie (方志杰)a b, Zhu Ji-Zhen (朱基珍)a, Zhou Jiang (周江)a, Mo Man (莫曼)a
摘要: 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, Vm Cu, Oi, and Om Cu are the relevant intrinsic defects in CuCrO2; among these intrinsic defects, Vm 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.
中图分类号: (Impurity and defect levels)