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In this study, oxygen vacancies and adatoms have been considered on thesurface of both hexagonal and triangular ZnO nanowires. Their effect on theelectronic structure and optical spectra of the nanowires have beeninvestigated using the exact exchange hybrid density functional theorycalculations. A surface oxygen vacancy gives rise to appearance of a band gapstate at almost 0.7 eV above the valence band of the both types of thenanowires while an oxygen adatom show bulk-like electronic properties. A shapedependence is also indicated by the calculated physical quantities of oxygenrelated point defects on ZnO nanowires.

Screened Coulomb Hybrid Density Functional Investigation of Oxygen Point Defects on ZnO Nanowires