aalto1 untyped-item.component.html
First principles study of the stability of MXenes under an electron beam
Loading...
Access rights
openAccess
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Date
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
8
Series
Nanoscale Advances, Volume 3, issue 7, pp. 1934-1941
Abstract
Interactions between two-dimensional MXene sheets and electron beams of a (scanning) transmission electron microscope are studied by first-principles calculations. We simulated the knock-on sputtering threshold for Ti3C2MXene sheetsvia ab initiomolecular dynamics simulations and for five other MXenes (Ti2C, Ti2N, Nb2C, Mo2TiC2, and Ti3CN) approximately from defect formation energies. We evaluated the sputtering cross section and sputtering rates and based on those evaluated the surface composition. We find that at the exit surface and for “low” TEM energies H and F sputter at equal rates, but at “high” TEM energies the F is sputtered most strongly. In the entry surface, H sputtering dominates. The results were found to be largely similar for all studied MXenes, and although the sputtering thresholds varied between the different metal atoms the thresholds were always too high to lead to significant sputtering of the metal atoms. We simulated electron microscope images at the successive stages of sputtering and found that while it is likely difficult to identify surface groups based on the spot intensities, the local contraction of the lattice around O groups should be observable. We also studied MXenes encapsulated with graphene and found them to provide efficient protection from knock-on damage for all surface group atoms except H.
Description
Funding Information: We acknowledge funding from the Academy of Finland under Project No. 311058. We thank CSC Finland for generous grants of CPU time. We also want to thank Per Persson and Ingemar Persson for discussions and comments on the manuscript. Publisher Copyright: © The Royal Society of Chemistry 2021. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.
Keywords
Other note
Citation
Ibragimova, R, Lv, Z P & Komsa, H P 2021, 'First principles study of the stability of MXenes under an electron beam', Nanoscale Advances, vol. 3, no. 7, pp. 1934-1941. https://doi.org/10.1039/d0na00886a