Role of S-Vacancy Concentration in Air Oxidation of WS2 Single Crystals

Fabio Bussolotti,Hiroyo Kawai, Thathsara D. Maddumapatabandi, Wei Fu, Khoong Hong Khoo,Kuan Eng Johnson Goh

ACS NANO(2024)

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Semiconducting transition metal dichalcogenides (TMDs) are a class of two-dimensional materials with potential applications in optoelectronics, spintronics, valleytronics, and quantum information processing. Understanding their stability under ambient conditions is critical for determining their in-air processability during device fabrication and for predicting their long-term device performance stability. While the effects of environmental conditions (i.e., oxygen, moisture, and light) on TMD degradation are well-acknowledged, the role of defects in driving their oxidation remains unclear. We conducted a systematic X-ray photoelectron spectroscopy study on WS2 single crystals with different surface S-vacancy concentrations formed via controlled argon sputtering. Oxidation primarily occurred at defect concentrations >= 10%, resulting in stoichiometric WO3 formation, while a stable surface was observed at lower concentrations. Theoretical calculations informed us that single S-vacancies do not spontaneously oxidize, while defect pairing at high vacancy concentrations facilitates O-2 dissociation and subsequent oxide formation. Our XPS results also point to vacancy-related structural and electrostatic disorder as the main origin for the p-type characteristics that persists even after oxidation. Despite the complex interplay between defects and TMD oxidation processes, our work unveils scientifically informed guidance for working effectively with TMDs.
transition metal dichalcogenides,ambient air oxidation,defects,ion irradiation,photoemission spectroscopy
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