University of Oulu

Berger, E., Lv, Z.-P., & Komsa, H.-P. (2023). Raman spectra of 2D titanium carbide MXene from machine-learning force field molecular dynamics. In Journal of Materials Chemistry C (Vol. 11, Issue 4, pp. 1311–1319). Royal Society of Chemistry (RSC).

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

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Author: Berger, Ethan1; Lv, Zhong-Peng2; Komsa, Hannu-Pekka1
Organizations: 1Microelectronics Research Unit, Faculty of Information Technology and Electrical Engineering, University of Oulu, P. O. Box 4500, Oulu, Finland
2Department of Applied Physics, Aalto University, Aalto, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 2.6 MB)
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Language: English
Published: Royal Society of Chemistry, 2022
Publish Date: 2023-08-09


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.

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Series: Journal of materials chemistry. C, Materials with applications in optical, magnetic & electronic devices
ISSN: 2050-7526
ISSN-E: 2050-7534
ISSN-L: 2050-7526
Volume: 11
Issue: 4
Pages: 1311 - 1319
DOI: 10.1039/d2tc04374b
Type of Publication: A1 Journal article – refereed
Field of Science: 216 Materials engineering
Funding: We are grateful to the Academy of Finland for support under the Academy Research Fellow funding No. 311058 and Academy Postdoc funding No. 330214.
Dataset Reference: Data for this paper, including input files, atomic structures, energies and forces of the training set, and MD trajectories are available at Materials Cloud Archive at
Copyright information: © 2022 The Author(s). This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.