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Related Experiment Video

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Illuminating Invisible Grain Boundaries in Coalesced Single-Orientation WS2 Monolayer Films.

Danielle Reifsnyder Hickey1, Nadire Nayir2,3,4, Mikhail Chubarov2

  • 1Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States.

Nano Letters
|July 27, 2021
PubMed
Summary

This study reveals how atomic defects in tungsten disulfide (WS2) monolayers connect to form larger structures, linking synthesis conditions to microstructure for advanced electronic devices.

Keywords:
ReaxFF molecular dynamicschemical vapor depositiongrain boundariestransition metal dichalcogenidestransmission electron microscopytungsten disulfide

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Nanotechnology

Background:

  • Engineering atomic-scale defects is essential for wafer-scale, single-crystalline transition metal dichalcogenide (TMD) monolayers for electronic applications.
  • A key challenge lies in bridging atomic-scale defects to macroscopic material properties and morphologies.

Purpose of the Study:

  • To investigate the crystal growth mechanisms of tungsten disulfide (WS2) monolayers.
  • To establish a direct correlation between synthetic conditions, resulting microstructure, and defect formation in WS2 films.
  • To understand the origins of translational mismatch in WS2 domains.

Main Methods:

  • Utilized dark-field transmission electron microscopy (TEM) for imaging coalesced monolayer WS2 films.
  • Employed atomic-resolution scanning transmission electron microscopy (STEM) to identify defect structures.
  • Performed ReaxFF reactive force field-based molecular dynamics simulations to model crystal growth.
  • Conducted electron diffraction and high-resolution imaging to analyze film orientation and domain stitching.
  • Analyzed over 1300 facets to statistically characterize microstructural features.

Main Results:

  • Identified translational grain boundaries as the primary atomic-scale defects in coalesced WS2 films.
  • Revealed that WS2 films exhibit near-single orientation with out-of-plane tilting of domains when released from the substrate.
  • Uncovered two distinct types of translational mismatch, attributed to rapid growth rates.
  • Demonstrated that microstructural features are assembled from nanometer-scale building blocks.

Conclusions:

  • The study provides critical insights into WS2 crystal growth, linking synthesis parameters to microstructure.
  • Understanding translational mismatch is key to controlling defect formation and improving WS2 film quality.
  • The findings offer a comprehensive description of WS2 structure across multiple length scales, crucial for device engineering.