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

Rina Ibragimova, Paul Erhart, Patrick Rinke, Hannu Pekka Komsa*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)2377-2384
Number of pages8
JournalJournal of Physical Chemistry Letters
DOIs
Publication statusE-pub ahead of print - 2021
MoE publication typeA1 Journal article-refereed

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