GW electronic structure calculations of cobalt defects in ZnO
| Autor: | Michael Lorke, Andreia Luisa da Rosa, Thomas Frauenheim, Dennis Franke |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
inorganic chemicals
Materials science Ion beam chemistry.chemical_element 02 engineering and technology Electronic structure 01 natural sciences Condensed Matter::Materials Science Condensed Matter::Superconductivity 0103 physical sciences Physics::Atomic and Molecular Clusters Materials Chemistry 010306 general physics Electronic band structure Doping technology industry and agriculture General Chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Crystallographic defect Ferromagnetism chemistry Physical chemistry Condensed Matter::Strongly Correlated Electrons Density functional theory 0210 nano-technology Cobalt |
| Zdroj: | Solid State Communications. :113950 |
| ISSN: | 0038-1098 |
| DOI: | 10.1016/j.ssc.2020.113950 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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