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Electronic structure of ZnO and its defects |
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| Authors: | XU Pengshou Sun Yuming Shi Chaoshu XU Faqiang Pan Haibin |
| Institution: | 1. Structure Research Laboratory, University of Science and Technology of China, Chinese Academy of Sciences, Hefei 230026, China;National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China; 2. National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China; 3. Physics Department, University of Science and Technology of China, Hefei 230026, China |
| Abstract: | The electronic structure of ZnO and its native point defects has been calculated using full potential linear Muffin-tin orbital ( FP-LMTO) method for the first time. The results show that Zn3d electrons play an important role in the bonding of ZnO. Vacant Zn (Vzn) and interstitial O (Oi) produce the shallow acceptor levels at 0.3 eV and 0.4 eV above the top of the valence band (VB), while interstitial Zn (Zni) produces a shallow donor level at 0.5 eV bellow the bottom of the conduction band (CB). However, Vacant O (Vo) produces a deep donor level at 1.3 eV below the bottom of CB. On the basis of these results, we confirm that Zni is the main factor to induce the native n-type conductivity in ZnO |
| Keywords: | ZnO defect electronic structure |
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