Effect of Mn2+substitution doped lattice Zn on intrinsic point defects of ZnO varistor ceramics based on first principles

Transition metal doping is considered one of the most effective approaches for enhancing the electrical properties of ZnO. The performance of ZnO is primarily influenced by intrinsic point defects present in the depletion layer. In this study, we employ first principles calculations to investigate the variation of intrinsic point defects impact of ZnO and Mn2+ substitution doped ZnO. Our findings reveal that Mn2+ substitution significantly improves the conductivity of ZnO by narrowing the band gap. Mn2+ substitution lattice Zn inhibits zinc interstitial formation and promotes oxygen vacancy growth via increasing zinc interstitial formation energy and decreasing oxygen vacancy formation energy. Simultaneously, Mn2+ can cause changes in ZnO crystal lattice.