单层WS$_2$中油酸介导硫空位愈合的机制
Mechanism of Oleic Acid-Mediated Sulfur Vacancy Healing in monolayer WS$_2$
AI总结：
本研究揭示了油酸处理通过提供取代氧愈合单层WS$_2$硫空位以增强光致发光产率的机制，并基于密度泛函理论阐明了该过程，为过渡金属硫族化物的氧掺杂提供了新途径。
摘要：
我们揭示了通过油酸处理增强单层WS$_2$光致发光产率的机制，这是一种有前景的缺陷愈合可扩展策略。通过热处理诱导硫空位并监测光致发光产率和发射光谱的变化，我们证明了油酸通过提供取代氧来愈合硫空位。利用密度泛函理论计算，我们深入了解了控制油酸介导硫空位愈合过程的内在机制。我们的研究结果表明，通过化学处理可以实现氧掺杂对缺陷的有效钝化，为过渡金属硫族化物中的氧掺杂开辟了途径。然而，我们也强调了化学处理的局限性，即超过一定限度后，光致发光产率可能仅有小幅提升。
英文摘要：
We uncover the mechanism behind the enhancement of photoluminescence yield in monolayer WS$_2$ through oleic acid treatment, a promising scalable strategy for defect healing. By inducing sulfur vacancies through thermal treatment and monitoring the changes in photoluminescence yield and emission spectra, we demonstrate that oleic acid heals the sulfur vacancy by providing substitutional oxygen. Using density functional theory calculations, we provide insight into the underlying mechanism governing the oleic acid-mediated sulfur vacancy healing process. Our findings suggest that effective defect passivation by oxygen doping can be achieved through chemical treatment, opening a pathway for oxygen doping in transition metal dichalcogenides. However, we also highlight the limitations of chemical treatment, which may only lead to small increases in photoluminescence yield beyond a certain point.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
