重新评估Cu₂O中的光致发光缺陷
Re-evaluating photoluminescent defects in Cu$_2$O
AI总结：
该研究通过密度泛函理论系统评估Cu₂O中的本征点缺陷，发现氧空位、铜空位及一种分裂铜空位是唯一能引入带内态的缺陷，推翻了传统对PL线的归因。
摘要：
铜(I)氧化物（Cu₂O）中的缺陷对其在光伏和基于Rydberg激子的新兴量子技术中的性能有重要影响。光致发光（PL）光谱广泛用于材料质量诊断，但子带隙PL线的起源仍存在争议。通过密度泛函理论，我们系统评估了Cu₂O中的本征点缺陷，并识别出哪些缺陷在带隙内产生稳定的电子态。通过超单元大小收敛标准和跨功能一致性检查，我们表明广泛接受的1.35 eV、1.5 eV和1.7 eV PL线归因于铜和氧空位的假设缺乏支持。相反，我们发现氧空位、铜空位和一种分裂铜空位是唯一能一致引入真实带内态的本征缺陷。这些结果为解释PL光谱提供了新的框架，并为Cu₂O基量子设备平台的晶体质量诊断提供了更可靠的依据。
英文摘要：
Defects in cuprous oxide (Cu$_2$O) strongly influence its performance in applications ranging from photovoltaics to emerging quantum technologies based on Rydberg excitons where microscopic crystal purity is essential. Photoluminescence (PL) spectroscopy is widely used as a diagnostic of material quality yet the origins of the sub-band-gap PL lines remain controversial despite decades of study. Using density functional theory we systematically evaluate native point defects in Cu$_2$O and identify which produce robust electronic states within the band gap. By combining supercell-size convergence criteria and cross-functional consistency checks we show that the widely accepted assignments of the 1.35\,eV, 1.5\,eV, and 1.7\,eV PL lines to copper and oxygen vacancies are unsupported. Instead we find that oxygen interstitials, copper interstitials and one form of split copper vacancy are the only native defects that consistently introduce true in-gap states. These results provide a revised framework for interpreting PL spectra and offer a more reliable basis for diagnosing crystal quality in Cu$_2$O-based quantum-device platforms.
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