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.

中文翻译：

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ZnO中钴缺陷的GW电子结构计算

摘要 最近，已经确定了导致掺杂氧化锌 (ZnO) 样品中钴发射的点缺陷 [24]。在这项工作中，我们将研究扩展到 Co 掺杂的 ZnO 中的其他点缺陷。我们使用密度泛函理论和 GW 计算来获得钴掺杂 ZnO 的轨道分辨能带结构。我们表明，主要是 Op 和 Co-d 轨道参与了该过程，并确认钴原子附近的氧间隙是离子束 Co 掺杂 ZnO 样品中可能发生的缺陷。我们还排除了 ZnO 中其他常见的点缺陷可能导致观察到的 dd 转变。最后，我们建议涉及氧间隙的缺陷复合物可用于促进钴掺杂 ZnO 样品的铁磁性。