Hybrid density functional calculations are used to model substitutional lithium (Li_(Zn)) and interstitial lithium (Li_I) defects in ZnO. The calculated transition levels and formation energies are compared to those obtained using a semilocal density functional scheme which lead to a severe band gap underestimation. It is found that the acceptor level of Li_(Zn) is deeper than has been predicted by local density functional calculations. Further, we compare the defect formation energies obtained using the two methodologies. It is shown that Li_I~+ is the dominant form in Zn-rich and O-rich p-type material, but Li_(Zn)~- is still more stable than Li_I in O-rich n-type material.
展开▼
