GW electronic structure calculations of cobalt defects in ZnO
Abstract
Recently the point defect responsible for the emission of cobalt in doped zinc oxide (ZnO) samples has been identified [24]. In this work we extend our investigation to other point defects in Co-doped ZnO. We use density-functional theory and GW calculations to obtain the orbital-resolved band structure of cobalt doped 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 ion beam Co-doped ZnO samples. We also rule out that other common point defects in ZnO can be responsible for the observed d-d transition. Finally, we suggest that defect complexes involving oxygen interstitials could be used to promote ferromagnetism in cobalt doped ZnO samples.
- Publication:
-
Solid State Communications
- Pub Date:
- August 2020
- DOI:
- 10.1016/j.ssc.2020.113950
- arXiv:
- arXiv:1908.04679
- Bibcode:
- 2020SSCom.31613950F
- Keywords:
-
- Zinc oxide;
- Density-functional theory;
- GW method;
- Doping;
- Luminescence;
- Condensed Matter - Materials Science
- E-Print:
- doi:10.1016/j.ssc.2020.113950