Li-related defects in ZnO: Hybrid functional calculations

摘要

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~+ i is the dominant form in Zn-rich and O-rich p-type material, but Li_(Zn)~- Zn is still more stable than Li_i in O-rich n-type material.