Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties
Journal article, 2021

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.


Rina Ibragimova

Aalto University

Paul Erhart

Chalmers, Physics, Condensed Matter and Materials Theory

Patrick Rinke

Aalto University

H. P. Komsa

Aalto University

University of Oulu

Journal of Physical Chemistry Letters

1948-7185 (eISSN)

Vol. 12 9 2377-2384

Subject Categories

Inorganic Chemistry

Materials Chemistry

Condensed Matter Physics





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Latest update

6/7/2021 2