Defects Energetics and Electronic Properties of Li Doped ZnO： A Hybrid Hartree-Fock and Density Functional Study

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 calcul...

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Bibliographic Details
Published inChinese journal of chemical physics Vol. 25; no. 3; pp. 261 - 268
Main Authors Sun, Xu, Gu, You-song, Wang, Xue-qiang, Zhang, Yue
Format Journal Article
LanguageEnglish
Published 01.06.2012
Subjects
Hartree-Fock
ZnO
密度泛函理论
混合
电子性质
缺陷
能量学
锂掺杂
Li doped ZnO
Multi-defects
Hybrid density functional
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Summary: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.
Bibliography:34-1295/O6
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.
Li doped ZnO, Multi-defects, Hybrid density functional
ISSN:1674-0068
2327-2244
DOI:10.1088/1674-0068/25/03/261-268