First‐Principles Study on the Influence of Cu/Ag/Au Doping with Different Valence States and Point Defects on the p‐Type Conductivity of ZnO

Herein, the impact of Cu/Ag/Au doping with different valence states on the p‐type conductivity of ZnO‐doped materials, as well as the coexistence of Zn vacancy (V Zn ) and H interstitial (H i ), is investigated using first‐principles calculations within the context of density functional theory. Under rich O conditions, dopant systems are more accessible to create and steady. The Fermi level of the dopant enters the valence band, resulting in an ionization impurity concentration that exceeds the critical threshold for ionization impurities, thereby exhibiting the characteristics of p‐type degeneracy. H i can promote conductivity in the a ‐axis while reducing conductivity in the c ‐axis direction. The Zn 34 Ag 2+ H i O 36 (V Zn 0 ) system has the highest p‐type conductivity along the a ‐axis direction, whereas the Zn 34 Ag 2+ H i O 36 (V Zn 0 ) system has the highest p‐type conductivity along the c ‐axis direction.