Electronic structure of ZnO and its defects

• Published in: Science China. Mathematics Vol. 44; no. 9; pp. 1174 - 1181
• Main Authors: Pengshou, Xu, Yuming, Sun, Chaoshu, Shi, Faqiang, Xu, Haibin, Pan
• Format: Journal Article
• Language: English
• Published: Heidelberg Springer Nature B.V 01.09.2001; National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China; Structure Research Laboratory, University of Science and Technology of China, Chinese Academy of Sciences, Hefei 230026, China; Physics Department, University of Science and Technology of China, Hefei 230026, China
• Subjects: Conduction bands; Electronic structure; Point defects; Valence band; Zinc oxide; defect; ZnO; electronic structure
• ISSN: 1006-9283; 1674-7283; 1862-2763; 1869-1862
• DOI: 10.1007/BF02877436

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