2023-11-132023-11-132020FRANKE, Dennis et al. GW electronic structure calculations of cobalt defects in ZnO. Solid State Communications, Amsterdam, v. 316-317, e113950, 2020. DOI: 10.1016/j.ssc.2020.113950. Disponível em: https://www.sciencedirect.com/science/article/pii/S003810982030140X. Acesso em: 11 set. 2023.0038-1098e- 1879-2766https://www.sciencedirect.com/science/article/pii/S003810982030140XRecently 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.engAcesso RestritoZinc oxideDensity-functional theoryGW methodDopingArtigo10.1016/j.ssc.2020.113950