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

Barja, Sara; Refaely-Abramson, Sivan; Schuler, Bruno; Qiu, Diana Y.; Pulkin, Artem; Wickenburg, Sebastian; Ryu, Hyejin; Ugeda, Miguel M.; Kastl, Christoph; Chen, Christopher; Hwang, Choongyu; Schwartzberg, Adam; Aloni, Shaul; Mo, Sung-Kwan; Frank Ogletree, D.; Crommie, Michael F.; Yazyev, Oleg V.; Louie, Steven G.; Neaton, Jeffrey B.; Weber-Bargioni, Alexander

doi:10.1038/s41467-019-11342-2

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

Journal Article · 29 July 2019 · Nature Communications

DOI: https://doi.org/10.1038/s41467-019-11342-2 · OSTI ID:1559239

Barja, Sara ^[1]; Refaely-Abramson, Sivan ^[2];

^[3]; Qiu, Diana Y. ^[2]; Pulkin, Artem ^[4]; Wickenburg, Sebastian ^[3]; Ryu, Hyejin ^[5]; Ugeda, Miguel M. ^[6]; Kastl, Christoph ^[3]; Chen, Christopher ^[3]; Hwang, Choongyu ^[7]; Schwartzberg, Adam ^[3]; Aloni, Shaul ^[3];

^[3];

^[8];

^[4];

^[8]; Neaton, Jeffrey B. ^[8]; Weber-Bargioni, Alexander ^[3]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of the Basque Country, Donostia (Spain); Donostia International Physics Center (DIPC) (Spain)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Ecole Polytechnique Federale Lausanne (Switzlerland)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Korea Inst. of Science and Technology, Seoul (Korea, Republic of)
Univ. of the Basque Country, Donostia (Spain); Donostia International Physics Center (DIPC) (Spain)
Pusan National Univ., Busan (Korea, Republic of)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1559239

Journal Information:: Nature Communications, Vol. 10, Issue 1; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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WSXM : A software for scanning probe microscopy and a tool for nanotechnology Horcas, I.; Fernández, R.; Gómez-Rodríguez, J. M. Review of Scientific Instruments, Vol. 78, Issue 1 https://doi.org/10.1063/1.2432410	journal	January 2007
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Optical identification of sulfur vacancies: Bound excitons at the edges of monolayer tungsten disulfide Carozo, Victor; Wang, Yuanxi; Fujisawa, Kazunori Science Advances, Vol. 3, Issue 4 https://doi.org/10.1126/sciadv.1602813	journal	April 2017
The Chemical Structure of a Molecule Resolved by Atomic Force Microscopy Gross, L.; Mohn, F.; Moll, N. Science, Vol. 325, Issue 5944 https://doi.org/10.1126/science.1176210	journal	August 2009
Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping Komsa, Hannu-Pekka; Kotakoski, Jani; Kurasch, Simon arXiv https://doi.org/10.48550/arxiv.1206.4407	text	January 2012
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BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures Deslippe, Jack Mendeley https://doi.org/10.17632/dzk6frrs69	dataset	January 2019
Point Defects and Grain Boundaries in Rotationally Commensurate MoS2 on Epitaxial Graphene Liu, Xiaolong; Balla, Itamar; Bergeron, Hadallia Materials Data Facility https://doi.org/10.18126/m29g64	dataset	January 2016

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