Effects of acceptor doping and oxygen stoichiometry on the properties of sputter-deposited p-type rocksalt NixZn1-xO (0.3≤x≤1.0) alloys

•Demonstrated the tuning of the structural properties of ZnO by changes in its coordination symmetry when alloyed with NiO.•Critical composition for wurzite to rocksalt transition, xRS/WZ ≈0.33 (0.34) for DFT (KKR) calculations respectively•Li doping in O-rich RS alloys (NixZn1-xO1+δ) can lead to reliable p-type conductivity.•Electrical properties of these alloys further improve as the Ni content x increases due upward lifting of the of the valence band maximum (VBM), making the Li acceptor level shallower.