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

摘要: The electronic properties and stability of Li-doped ZnO with various defects have been studied by calculating the structures defect formation energies via first-principles calculations using hybrid Hartree-Fock density functional methods. results from energy show that Li pair complexes lowest in most circumstances they consume content doped ZnO, which make p-type conductance hard to obtain. is main obstacle realize ZnO. However, LiZn decreases as environment changes Zn-rich O-rich becomes more stable than Li-pair at highly environment. Therefore, can be obtained grown or post annealed oxygen rich atmosphere.