Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides

Sara Barja (), Sivan Refaely-Abramson, Bruno Schuler, Diana Y. Qiu, Artem Pulkin, Sebastian Wickenburg, Hyejin Ryu, Miguel M. Ugeda, Christoph Kastl, Christopher Chen, Choongyu Hwang, Adam Schwartzberg, Shaul Aloni, Sung-Kwan Mo, D. Frank Ogletree, Michael F. Crommie, Oleg V. Yazyev, Steven G. Louie (), Jeffrey B. Neaton () and Alexander Weber-Bargioni ()
Additional contact information
Sara Barja: Lawrence Berkeley National Laboratory
Sivan Refaely-Abramson: Lawrence Berkeley National Laboratory
Bruno Schuler: Lawrence Berkeley National Laboratory
Diana Y. Qiu: University of California at Berkeley, Berkeley
Artem Pulkin: Ecole Polytechnique Fédérale de Lausanne (EPFL)
Sebastian Wickenburg: Lawrence Berkeley National Laboratory
Hyejin Ryu: Lawrence Berkeley National Laboratory
Miguel M. Ugeda: University of the Basque Country UPV/EHU-CSIC
Christoph Kastl: Lawrence Berkeley National Laboratory
Christopher Chen: Lawrence Berkeley National Laboratory
Choongyu Hwang: Pusan National University
Adam Schwartzberg: Lawrence Berkeley National Laboratory
Shaul Aloni: Lawrence Berkeley National Laboratory
Sung-Kwan Mo: Lawrence Berkeley National Laboratory
D. Frank Ogletree: Lawrence Berkeley National Laboratory
Michael F. Crommie: University of California at Berkeley, Berkeley
Oleg V. Yazyev: Ecole Polytechnique Fédérale de Lausanne (EPFL)
Steven G. Louie: University of California at Berkeley, Berkeley
Jeffrey B. Neaton: Lawrence Berkeley National Laboratory
Alexander Weber-Bargioni: Lawrence Berkeley National Laboratory

Nature Communications, 2019, vol. 10, issue 1, 1-8

Abstract: Abstract Chalcogen vacancies are generally considered to be the most common point defects in transition metal dichalcogenide (TMD) semiconductors because of their low formation energy in vacuum and their frequent observation in transmission electron microscopy studies. Consequently, unexpected optical, transport, and catalytic properties in 2D-TMDs have been attributed to in-gap states associated with chalcogen vacancies, even in the absence of direct experimental evidence. Here, we combine low-temperature non-contact atomic force microscopy, scanning tunneling microscopy and spectroscopy, and state-of-the-art ab initio density functional theory and GW calculations to determine both the atomic structure and electronic properties of an abundant chalcogen-site point defect common to MoSe2 and WS2 monolayers grown by molecular beam epitaxy and chemical vapor deposition, respectively. Surprisingly, we observe no in-gap states. Our results strongly suggest that the common chalcogen defects in the described 2D-TMD semiconductors, measured in vacuum environment after gentle annealing, are oxygen substitutional defects, rather than vacancies.

Date: 2019
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DOI: 10.1038/s41467-019-11342-2

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