Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties
Artikel i vetenskaplig tidskrift, 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.

Författare

Rina Ibragimova

Aalto-Yliopisto

Paul Erhart

Chalmers, Fysik, Kondenserad materie- och materialteori

Patrick Rinke

Aalto-Yliopisto

H. P. Komsa

Aalto-Yliopisto

Oulun Yliopisto

Journal of Physical Chemistry Letters

1948-7185 (eISSN)

Vol. In press 2377-2384

Ämneskategorier

Oorganisk kemi

Materialkemi

Den kondenserade materiens fysik

DOI

10.1021/acs.jpclett.0c03710

PubMed

33657317

Mer information

Senast uppdaterat

2021-04-28