Defect properties of CuCrO<sub>2</sub>:A density functional theory calculation |
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| Authors: | Fang Zhi-Jie ab Zhu Ji-Zhen a Zhou Jiang a and Mo Man |
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| Affiliation: | Department of Information and Computation of Science,Guangxi University of Technology;State Key Laboratory for Superlattics and Microstructures,Institute of Semiconductors, Chinese Academy of Sciences |
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| Abstract: | 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 acceptortype,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. |
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| Keywords: | first-principle defects formation energy |
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