GW electronic structure calculations of Co doped ZnO
Abstract
Recently the point defect responsible for the intra-3d luminescence of cobalt in doped ZnO samples has been indentified\,pssb2019. In this work we further extend our investigation to other point defects in Co-doped ZnO. We use density-functional theory and GW calculations to determined the orbital-resolved band structure of cobalt doped zinc oxide (ZnO). We show that mainly O-p and Co-d orbitals take part in the process and confirm that an oxygen interstitial nearby a cobalt atom is a likely defect to occur in Co-implanted ZnO samples. We also rule out that other common point defects in ZnO can be responsible for the observed intra-3d transition. Finally, we suggest that defect complexes involving oxygen interstitials could be used to promote ferromagnetism in cobalt doped ZnO samples.