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

作　　者：Xu Sun You-song Gu Xue-qiang Wang Yue Zhang 

机构地区：[1]Department of Material Physics and Chemist04, University of Science and Technology Beijing, Beij'ing100083, China

出　　处：《Chinese Journal of Chemical Physics》2012年第3期261-268,373,共9页化学物理学报（英文）

摘　　要：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.

关 键 词：Li doped ZnO Multi-defects Hybrid density functional 

分 类 号：O641.121[理学—物理化学] X701[理学—化学]