First-prinicples study of Li-N and Li-2N codoped p-type ZnO
- 1. College of Science, Changchun University, Changchun 130022, China;
- 2. College of Science and Engineering, Jilin University, Changchun 130012, China;
- 3. State Key Lab of Superhard Materials, Jilin University, Changchun 130012, China
- Received Date:
- Accepted Date:
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Project supported by the Technology Development Program Project of China (Grant No. 20090529), the Open Project of State Key Laboratory of Surperhard Materials, Jilin University (Grant No. 201110), the National Natural Science Foundation of China (Grant Nos. 51002061 and 10647104),and the Natural Science Foundation of Jilin Province, China (Grant Nos. 20101514 and 201115019).
Abstract: Using the density-functional theory, the electronic structures of pure and Li-N, Li-2N codoped wurtzite ZnO systems are explored. It is find that Li-N and Li-2N codoped wurtzite ZnO systems each cause the Fermi level to cross the top of the valence band and to form shallow acceptor level, which indicates that p-type ZnO system can be obtained by codoping Li and N. Moreover, the carrier concentration is enhanced in the Li-2N codoped system and this structure is more favorable for the formation of p-type ZnO.