Issue 4, 2023

Raman spectra of 2D titanium carbide MXene from machine-learning force field molecular dynamics

Abstract

MXenes represent one of the largest classes of 2D materials with promising applications in many fields and their properties are tunable by altering the surface group composition. Raman spectroscopy is expected to yield rich information about the surface composition, but the interpretation of the recorded spectra has proven challenging. The interpretation is usually done via comparison to the simulated spectra, but there are large discrepancies between the experimental spectra and the earlier simulated spectra. In this work, we develop a computational approach to simulate the Raman spectra of complex materials which combines machine-learning force-field molecular dynamics and reconstruction of Raman tensors via projection to pristine system modes. This approach can account for the effects of finite temperature, mixed surfaces, and disorder. We apply our approach to simulate the Raman spectra of titanium carbide MXene and show that all these effects must be included in order to appropriately reproduce the experimental spectra, in particular the broad features. We discuss the origin of the peaks and how they evolve with the surface composition, which can then be used to interpret the experimental results.

Graphical abstract: Raman spectra of 2D titanium carbide MXene from machine-learning force field molecular dynamics

Supplementary files

Article information

Article type
Paper
Submitted
14 Oct 2022
Accepted
10 Dec 2022
First published
13 Dec 2022
This article is Open Access
Creative Commons BY license

J. Mater. Chem. C, 2023,11, 1311-1319

Raman spectra of 2D titanium carbide MXene from machine-learning force field molecular dynamics

E. Berger, Z. Lv and H. Komsa, J. Mater. Chem. C, 2023, 11, 1311 DOI: 10.1039/D2TC04374B

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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