Electronic structure of ZnO and its defects

被引：98
作者：
Xu Pengshou
Sun Yuming
Shi Chaoshu
Xu Faqiang
Pan Haibin
机构：
[1] University of Science and Technology of China,Structure Research Laboratory
[2] Chinese Academy of Sciences,National Synchrotron Radiation Laboratory
[3] University of Science and Technology of China,National Synchrotron Radiation Laboratory
[4] University of Science and Technology of China,Physics Deparbnent
[5] University of Science and Technology of China,undefined
来源：
Science in China Series A: Mathematics | 2001年 / 44卷 / 9期
关键词：
ZnO; defect; electronic structure;
D O I：
10.1007/BF02877436
中图分类号：
学科分类号：
摘要：
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
引用
收藏
页码：1174 / 1181
页数：7
相关论文
共 14 条
[1]  
Service R. F.(1997)Will UV laser beat the blues? Science 276 895-897
[2]  
Savrasov S. Y.(1996)Linear-response theory and lattice dynamics: a muffin-tin-orbital approach Phys. Rev. B 54 16470-16486
[3]  
Schroer P.(1993)First-principles calculation of the electronic structure of the wurtzite semiconductors ZnO and ZnS Phys. Rev. B 47 6971-6980
[4]  
Kruger P.(1995)Ab initio electronic-structure calculations for II-VI semiconductors using self-interaction-corrected psendopotentials Phys. Rev. B 52 R14316-14319
[5]  
Pollmann J.(1980)Photoeletron study of the interaction of CO with ZnO J. Amer. Chem. Soc. 102 6752-6761
[6]  
Vogel D.(1963)Electron spin resonance studies of donors and acceptors in ZnO Phys. Rev. 130 989-995
[7]  
Kruger P.(1999)Residual native shallow donor in ZnO Phys. Rev Lett. 82 2552-2555
[8]  
Pollmann J.(undefined)undefined undefined undefined undefined-undefined
[9]  
Gay R. R.(undefined)undefined undefined undefined undefined-undefined
[10]  
Nodine M. H.(undefined)undefined undefined undefined undefined-undefined
12