GW electronic structure calculations of cobalt defects in ZnO

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dc.creatorFranke, Dennis
dc.creatorLorke, Michael
dc.creatorFrauenheim, Thomas
dc.creatorRosa, Andreia Luisa da
dc.date.accessioned2023-11-13T13:35:15Z
dc.date.available2023-11-13T13:35:15Z
dc.date.issued2020
dc.description.abstractRecently 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.
dc.identifier.citationFRANKE, 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.
dc.identifier.doi10.1016/j.ssc.2020.113950
dc.identifier.issn0038-1098
dc.identifier.issne- 1879-2766
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S003810982030140X
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.subjectZinc oxide
dc.subjectDensity-functional theory
dc.subjectGW method
dc.subjectDoping
dc.titleGW electronic structure calculations of cobalt defects in ZnO
dc.typeArtigo

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