Mechanism of Oleic Acid-Mediated Sulfur Vacancy Healing in monolayer WS$_2$

TL;DR

This study reveals how oleic acid treatment heals sulfur vacancies in monolayer WS$_2$, enhancing photoluminescence by oxygen substitution, with implications for defect passivation and doping in transition metal dichalcogenides.

Contribution

It uncovers the mechanism of sulfur vacancy healing via oleic acid and provides theoretical insights into oxygen doping effects in WS$_2$.

Findings

Oleic acid heals sulfur vacancies by oxygen substitution.

Photoluminescence yield increases with defect healing.

Chemical treatment has limited further improvements.

Abstract

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.