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  • Local Structure of Sulfur Vacancies on the Basal Plane of Monolayer MoS2. ACS nano Garcia-Esparza, A. T., Park, S., Abroshan, H., Paredes Mellone, O. A., Vinson, J., Abraham, B., Kim, T. R., Nordlund, D., Gallo, A., Alonso-Mori, R., Zheng, X., Sokaras, D. 2022

    Abstract

    The nature of the S-vacancy is central to controlling the electronic properties of monolayer MoS2. Understanding the geometric and electronic structures of the S-vacancy on the basal plane of monolayer MoS2 remains elusive. Here, operando S K-edge X-ray absorption spectroscopy shows the formation of clustered S-vacancies on the basal plane of monolayer MoS2 under reaction conditions (H2 atmosphere, 100-600 °C). First-principles calculations predict spectral fingerprints consistent with the experimental results. The Mo K-edge extended X-ray absorption fine structure shows the local structure as coordinatively unsaturated Mo with 4.1 ± 0.4 S atoms as nearest neighbors (above 400 °C in an H2 atmosphere). Conversely, the 6-fold Mo-Mo coordination in the crystal remains unchanged. Electrochemistry confirms similar active sites for hydrogen evolution. The identity of the S-vacancy defect on the basal plane of monolayer MoS2 is herein elucidated for applications in optoelectronics and catalysis.

    View details for DOI 10.1021/acsnano.2c01388

    View details for PubMedID 35380038