How Substitutional Point Defects in Two-Dimensional WS2 Induce Charge Localization, Spin–Orbit Splitting, and Strain

Schuler, Bruno; Lee, Jun-Ho; Kastl, Christoph; Cochrane, Katherine A.; Chen, Christopher T.; Refaely-Abramson, Sivan; Yuan, Shengjun; van Veen, Edo; Roldán, Rafael; Borys, Nicholas J.; Koch, Roland J.; Aloni, Shaul; Schwartzberg, Adam M.; Ogletree, D. Frank; Neaton, Jeffrey B.; Weber-Bargioni, Alexander

doi:10.1021/acsnano.9b04611

Title: How Substitutional Point Defects in Two-Dimensional WS₂ Induce Charge Localization, Spin–Orbit Splitting, and Strain

Journal Article · Thu Aug 08 00:00:00 EDT 2019 · ACS Nano

DOI:https://doi.org/10.1021/acsnano.9b04611· OSTI ID:1631608

^[1]; Lee, Jun-Ho ^[2];

^[3];

^[1]; Chen, Christopher T. ^[1];

^[1]; Yuan, Shengjun ^[4]; van Veen, Edo ^[5]; Roldán, Rafael ^[6];

^[7];

^[8]; Aloni, Shaul ^[1];

^[1]; Ogletree, D. Frank ^[1]; Neaton, Jeffrey B. ^[9]; Weber-Bargioni, Alexander ^[1]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
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); Technical Univ. of Munich, Garching (Germany)
Wuhan Univ. (China)
Radboud Univ. of Nijmegen (Netherlands)
ICMM-CSIC, Madrid (Spain)
Montana State Univ., Bozeman, MN (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Kavli Energy NanoScience Institute, Berkeley, CA (United States)

Control of impurity concentrations in semiconducting materials is essential to device technology. Because of their intrinsic confinement, the properties of two-dimensional semiconductors such as transition metal dichalcogenides (TMDs) are more sensitive to defects than traditional bulk materials. The technological adoption of TMDs is dependent on the mitigation of deleterious defects and guided incorporation of functional foreign atoms. The first step toward impurity control is the identification of defects and assessment of their electronic properties. Here, we present a comprehensive study of point defects in monolayer tungsten disulfide (WS₂) grown by chemical vapor deposition using scanning tunneling microscopy/spectroscopy, CO-tip noncontact atomic force microscopy, Kelvin probe force spectroscopy, density functional theory, and tight-binding calculations. We observe four different substitutional defects: chromium (Cr_W) and molybdenum (Mo_W) at a tungsten site, oxygen at sulfur sites in both top and bottom layers (O_S top/bottom), and two negatively charged defects (CD type I and CD type II). Their electronic fingerprints unambiguously corroborate the defect assignment and reveal the presence or absence of in-gap defect states. Cr_W forms three deep unoccupied defect states, two of which arise from spin-orbit splitting. The formation of such localized trap states for Cr_W differs from the Mo_W case and can be explained by their different d shell energetics and local strain, which we directly measured. Utilizing a tight-binding model the electronic spectra of the isolectronic substitutions O_S and Cr_W are mimicked in the limit of a zero hopping term and infinite on-site energy at a S and W site, respectively. The abundant CDs are negatively charged, which leads to a significant band bending around the defect and a local increase of the contact potential difference. In addition, CD-rich domains larger than 100 nm are observed, causing a work function increase of 1.1 V. While most defects are electronically isolated, we also observed hybrid states formed between CrW dimers. Finally, the important role of charge localization, spin-orbit coupling, and strain for the formation of deep defect states observed at substitutional defects in WS₂ as reported here will guide future efforts of targeted defect engineering and doping of TMDs.

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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); National Key R&D Program

Grant/Contract Number:: AC02-05CH11231; 2018FYA0305800

OSTI ID:: 1631608

Journal Information:: ACS Nano, Vol. 13, Issue 9; ISSN 1936-0851

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 65 works

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Modeling electronic structure and transport properties of graphene with resonant scattering centers Yuan, Shengjun; De Raedt, Hans; Katsnelson, Mikhail I. Physical Review B, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevB.82.115448	journal	September 2010
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
Effect of capsaicin-sensitive sensory neurons on bone architecture and mechanical properties in the rat hindlimb suspension model Zhang, Zong-Kang; Guo, Xia; Lao, Jie Journal of Orthopaedic Translation, Vol. 10 https://doi.org/10.1016/j.jot.2017.03.001	journal	July 2017
Apparent Reversal of Molecular Orbitals Reveals Entanglement Yu, Ping; Kocić, Nemanja; Repp, Jascha Physical Review Letters, Vol. 119, Issue 5 https://doi.org/10.1103/physrevlett.119.056801	journal	August 2017

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Collective excitations in 2D atomic layers: Recent perspectives Cho, Yujin; Huang, Jiahui; Wong, Chee Wei Applied Physics Letters, Vol. 116, Issue 2 https://doi.org/10.1063/1.5135301	journal	January 2020
Atomistic $T$ -matrix theory of disordered two-dimensional materials: Bound states, spectral properties, quasiparticle scattering, and transport Kaasbjerg, Kristen Physical Review B, Vol. 101, Issue 4 https://doi.org/10.1103/physrevb.101.045433	journal	January 2020

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36 MATERIALS SCIENCE
point defects
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density function theory (DFT)
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