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Research Highlight | Center for Nanoscale Materials

Exploring defect dynamics in 2-D MoS2

In a recent study published in ACS Nano, researchers advanced the current understanding of defect structure/evolution and structural transitions in 2D TMDs, which is crucial for designing nanoscale devices with desired functionality.

Scientific Achievement

Machine learning (ML), molecular dynamics simulations (MD), and high-resolution transmission electron microscopy (HRTEM) are combined to fully understand phase transformations in a model transition metal dichalcogenide (TMD) layer (MoS2).

Significance and Impact

A defect distribution is predicted as the driver of the semiconducting to metallic phase transformation in MoS2, and validate the prediction with in situ HRTEM experiments.

Research Details

  • Supervised ML performs structural optimization, identifying the change from a less stable point defect to a more stable extended structure; genetic algorithms with MD identify stable structures. The CNM Carbon cluster performed a portion of the ML calculations and atomistic simulations.


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Work was performed in part at the Center for Nanoscale Materials.

About Argonne’s Center for Nanoscale Materials
The Center for Nanoscale Materials at Argonne National Laboratory is one of the five U.S. Department of Energy (DOE) Nanoscale Science Research Centers (NSRCs), premier national user facilities for interdisciplinary research at the nanoscale, supported by the DOE Office of Science. Together, the NSRCs comprise a suite of complementary facilities that provide researchers with state-of-the-art capabilities to fabricate, process, characterize and model nanoscale materials, and constitute the largest infrastructure investment of the National Nanotechnology Initiative.

Argonne National Laboratory seeks solutions to pressing national problems in science and technology. The nation’s first national laboratory, Argonne conducts leading-edge basic and applied scientific research in virtually every scientific discipline. Argonne researchers work closely with researchers from hundreds of companies, universities, and federal, state and municipal agencies to help them solve their specific problems, advance America’s scientific leadership and prepare the nation for a better future. With employees from more than 60 nations, Argonne is managed by UChicago Argonne, LLC for the U.S. Department of Energy’s Office of Science.

The U.S. Department of Energy’s Office of Science is the single largest supporter of basic research in the physical sciences in the United States and is working to address some of the most pressing challenges of our time. For more information, visit the Office of Science website.