How Substitutional Point Defects in Two-Dimensional WS2 Induce Charge Localization, Spin–Orbit Splitting, and Strain
Abstract
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 (CrW) and molybdenum (MoW) at a tungsten site, oxygen at sulfur sites in both top and bottom layers (OS 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. CrW forms three deep unoccupied defect states, two of which arise from spin-orbit splitting. The formation of such localized trap states for CrW differs from the MoW case and can bemore »
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Key R&D Program
- OSTI Identifier:
- 1631608
- Grant/Contract Number:
- AC02-05CH11231; 2018FYA0305800
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Nano
- Additional Journal Information:
- Journal Volume: 13; Journal Issue: 9; Journal ID: ISSN 1936-0851
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; point defects; 2D materials; transition metal dichalcogenide; WS2; noncontact atomic force microscopy (nc-AFM); density function theory (DFT); tight binding
Citation Formats
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., and Weber-Bargioni, Alexander. How Substitutional Point Defects in Two-Dimensional WS2 Induce Charge Localization, Spin–Orbit Splitting, and Strain. United States: N. p., 2019.
Web. doi:10.1021/acsnano.9b04611.
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. How Substitutional Point Defects in Two-Dimensional WS2 Induce Charge Localization, Spin–Orbit Splitting, and Strain. United States. https://doi.org/10.1021/acsnano.9b04611
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., and Weber-Bargioni, Alexander. Thu .
"How Substitutional Point Defects in Two-Dimensional WS2 Induce Charge Localization, Spin–Orbit Splitting, and Strain". United States. https://doi.org/10.1021/acsnano.9b04611. https://www.osti.gov/servlets/purl/1631608.
@article{osti_1631608,
title = {How Substitutional Point Defects in Two-Dimensional WS2 Induce Charge Localization, Spin–Orbit Splitting, and Strain},
author = {Schuler, Bruno and Lee, Jun-Ho and Kastl, Christoph and Cochrane, Katherine A. and Chen, Christopher T. and Refaely-Abramson, Sivan and Yuan, Shengjun and van Veen, Edo and Roldán, Rafael and Borys, Nicholas J. and Koch, Roland J. and Aloni, Shaul and Schwartzberg, Adam M. and Ogletree, D. Frank and Neaton, Jeffrey B. and Weber-Bargioni, Alexander},
abstractNote = {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 (CrW) and molybdenum (MoW) at a tungsten site, oxygen at sulfur sites in both top and bottom layers (OS 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. CrW forms three deep unoccupied defect states, two of which arise from spin-orbit splitting. The formation of such localized trap states for CrW differs from the MoW 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 OS and CrW 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.},
doi = {10.1021/acsnano.9b04611},
journal = {ACS Nano},
number = 9,
volume = 13,
place = {United States},
year = {Thu Aug 08 00:00:00 EDT 2019},
month = {Thu Aug 08 00:00:00 EDT 2019}
}
Web of Science
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