University of Oulu

J. Phys. Chem. Lett. 2021, 12, 9, 2377–2384, Publication Date:March 3, 2021,

Surface functionalization of 2D MXenes : trends in distribution, composition, and electronic properties

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Author: Ibragimova, Rina1; Erhart, Paul2; Rinke, Patrick1;
Organizations: 1Department of Applied Physics, Aalto University, 00076 Aalto, Finland
2Department of Physics, Chalmers University of Technology, S-412 96 Gothenburg, Sweden
3Microelectronics Research Unit, University of Oulu, 90014 Oulu, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 6.9 MB)
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Language: English
Published: American Chemical Society, 2021
Publish Date: 2021-05-12


Using a multiscale computational scheme, we study the trends in distribution and composition of the surface functional groups −O, −OH, and −F on two-dimensional (2D) transition metal carbides and nitrides (MXenes). We consider Ti2N, Ti4N3, Nb2C, Nb4C3, Ti2C, and Ti3C2 to explore MXenes with different chemistry and different number of atomic layers. Using a combination of cluster expansion, Monte Carlo, and density functional theory methods, we study the distribution and composition of functional groups at experimentally relevant conditions. We show that mixtures of functional groups are favorable on all studied MXene surfaces. The distribution of functional groups appears to be largely independent of the type of metal, carbon, or nitrogen species and/or number of atomic layers in the MXene. We further show that some properties (e.g., the work function) strongly depend on the surface composition, while others, for example, the electric conductivity, exhibit only a weak dependence.

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Series: Journal of physical chemistry letters
ISSN: 1948-7185
ISSN-E: 1948-7185
ISSN-L: 1948-7185
Volume: 12
Issue: 9
Pages: 2377 - 2384
DOI: 10.1021/acs.jpclett.0c03710
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
221 Nanotechnology
Funding: We acknowledge funding from the Academy of Finland under Project No. 311058. We gratefully acknowledge CSC−IT Center for Science, Finland, and the Aalto Science-IT project for generous computational resources. We also thank HPCEUROPA3 (INFRAIA-2016-1-730897) and the EC Research Innovation Action under the H2020 Programme. In particular, we acknowledge the computer resources and technical support provided by the Swedish National Infrastructure for Computing (SNIC) at PDC partially funded by the Swedish Research Council through Grant Agreement No. 2018-05973.
Copyright information: © 2021 The Authors. Published by American Chemical Society. Published under the CC-BY License.