Abstract (111)NiO epitaxial films are grown on c-sapphire substrates at various growth temperatures ranging from room temperature to 600 ∘ C using pulsed laser deposition technique. Two series of samples, where different laser fluences are used to ablate the target, are studied here. Films grown with higher laser fluence, are found to be embedded with Ni-clusters crystallographically aligned with the (111)NiO matrix. While the layers grown with lower laser energy density exhibit p-type conductivity, especially at low growth temperatures. X-ray diffraction study shows the coexistence of biaxial compressive and tensile hydrostatic strains in these samples, which results in an expansion of the lattice primarily along the growth direction. This effective uniaxial expansion ε ⊥ increases with the reduction of the growth temperature. Band gap of these samples is found to decrease linearly with ε ⊥ . This result is validated by density functional theory calculations. Experimental findings and the theoretical study further indicate that V Ni + O I and V O + N i I complexes exist as the dominant native defects in samples grown with Ni-deficient (low laser fluence) and Ni-rich (high laser fluence) conditions, respectively. P-type conductivity observed in the samples grown in Ni-deficient conditions is more likely to result from V Ni + O I defects than Ni-vacancies ( V Ni ).
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