Revealing the hidden third dimension of point defects in two-dimensional MXenes
MXene. Our approach reconstructs the 3D coordinates of vacancies across hundreds of thousands of lattice sites, generating robust statistical insight into their distribution that can be correlated with specific synthesis pathways. This large-scale data enables us to classify a hierarchy of defect structures-from isolated vacancies to nanopores-revealing their preferred formation and interaction mechanisms, as corroborated by molecular dynamics simulations. This work provides a generalizable framework for understanding and ultimately controlling point defects across large volumes, paving the way for the rational design of defect-engineered functional 2D materials.
Authors
- Brian C. Wyatt (ORCID: https://orcid.org/0000-0002-0425-4791)
- Hilary Egan (ORCID: https://orcid.org/0000-0002-8784-6724)
- Steven R. Spurgeon (ORCID: https://orcid.org/0000-0003-1218-839X)
- Babak Anasori (ORCID: https://orcid.org/0000-0002-1955-253X)
- Garritt J. Tucker (ORCID: https://orcid.org/0000-0002-4011-450X)
- Michelle A. Smeaton (ORCID: https://orcid.org/0000-0001-9114-1009)
- Andrew Glaws (ORCID: https://orcid.org/0000-0002-7268-1883)
- Steven Goldy (ORCID: https://orcid.org/0000-0001-5167-9023)
- Grace Guinan (ORCID: https://orcid.org/0009-0002-8522-7994)
Institutions
- Argonne National Laboratory (US)
- National Laboratory of the Rockies (US)
- Baylor University (US)
- Colorado School of Mines (US)
- University of Colorado Boulder (US)
- Purdue University West Lafayette (US)
Publication Details
- Journal
- Nature Communications
- Published
- 2026-04-14
- DOI
- https://doi.org/10.1038/s41467-026-71670-y
- Primary Topic
- MXene and MAX Phase Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Science Foundation
- U.S. Department of Defense
- U.S. Department of Energy
- Baylor University
- Office of Science
- National Defense Science and Engineering Graduate
- Division of Civil, Mechanical and Manufacturing Innovation
- Workforce Development for Teachers and Scientists
- Laboratory Directed Research and Development
- Argonne National Laboratory
- National Renewable Energy Laboratory