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Defects Energetics and Electronic Properties of Li Doped ZnO: A Hybrid Hartree-Fock and Density Functional Study
Xu Sun,You-song Gu*,Xue-qiang Wang,Yue Zhang
Author NameAffiliationE-mail
Xu Sun Department of Material Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083, China  
You-song Gu* Department of Material Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083, China yousongu@mater.ustb.edu.cn 
Xue-qiang Wang Department of Material Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083, China  
Yue Zhang Department of Material Physics and Chemistry, University of Science and Technology Beijing, Beijing 100083, China  
Abstract:
The electronic properties and stability of Li-doped ZnO with various defects have been stud-ied by calculating the electronic structures and defect formation energies via first-principles calculations using hybrid Hartree-Fock and density functional methods. The results from formation energy calculations show that Li pair complexes have the lowest formation energy in most circumstances and they consume most of the Li content in Li doped ZnO, which make the p-type conductance hard to obtain. The formation of Li pair complexes is the main obstacle to realize p-type conductance in Li doped ZnO. However, the formation energy of LiZn decreases as environment changes from Zn-rich to O-rich and becomes more stable than that of Li-pair complexes at highly O-rich environment. Therefore, p-type conductance can be obtained by Li doped ZnO grown or post annealed in oxygen rich atmosphere.
Key words:  Li doped ZnO, Multi-defects, Hybrid density functional
FundProject:
锂掺杂氧化锌复合缺陷电子结构的杂化密度泛函研究
孙旭,顾有松*,王学强,张跃
摘要:
利用第一原理计算以及杂化密度泛函方法研究了锂掺杂氧化锌的各种缺陷态的电子结构,并通过缺陷形成能考察其在不同气氛中的能量稳定性. 计算结果表明,在通常的气氛条件下,锂离子占据间隙位置和锂离子替换锌离子形成的复合缺陷具有最低的形成能. 锂掺杂氧化锌中,复合缺陷对的形成使氧化锌很难实现p型导电. 然而,当气氛从富锌环境转变到极端氧环境时,锂替代锌离子的缺陷将更加稳定,其形成能将低于锂间隙和锂替代锌复合缺陷的形成能. 因此,锂掺杂氧化锌可以通过在氧气氛中生长,或在富含氧气气氛中退火得到有效的p型电导.
关键词:  锂掺杂氧化锌,复合缺陷,杂化密度泛函
DOI:10.1088/1674-0068/25/03/261-268
分类号: