Electronic structure and magnetism of pristine, defected, and strained Ti2N MXene

Limbu, Yogendra; Kaphle, Gopi Chandra; Karn, Alok Lal; Shah, Niraj Kumar; Paudyal, Hari; Paudyal, Durga

doi:10.1016/j.jmmm.2022.169895

Cited by 5 publications

(2 citation statements)

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“…Furthermore, previous research suggests that nitride-based MXenes exhibit better pseudocapacitive performance than their carbide counterparts. Out of the currently available nitride MXenes, Ti 2 NT x has been widely investigated experimentally. − In particular, Ti 2 NT x was predicted to have high capacitance and wide voltage windows, suggesting its potential for future energy storage applications. Yogendra et al analyzed a defective and strained Ti 2 NT x structure with DFT calculations, suggesting that Ti 2 NO 2 exhibits exotic electronic structures and magnetic states in pristine, strained, and defective structures, which shows its potentially promising application for semiconductors through surface modification.…”

Section: Introductionmentioning

confidence: 99%

“…Out of the currently available nitride MXenes, Ti 2 NT x has been widely investigated experimentally. − In particular, Ti 2 NT x was predicted to have high capacitance and wide voltage windows, suggesting its potential for future energy storage applications. Yogendra et al analyzed a defective and strained Ti 2 NT x structure with DFT calculations, suggesting that Ti 2 NO 2 exhibits exotic electronic structures and magnetic states in pristine, strained, and defective structures, which shows its potentially promising application for semiconductors through surface modification. Up to date, Ti 2 NT 2 has been used in some experimental applications, such as catalysis, sensing material for harmful gas, and a tumor-targeting field .…”

Section: Introductionmentioning

confidence: 99%

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Investigation of the Vibrational Properties of 2D Titanium Nitride MXene Using DFT

Lai,

Yoo,

Djire

et al. 2024

J. Phys. Chem. C

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Raman tensor analysis can be used to understand the surface chemistry of two-dimensional (2D) materials, which would enable the design of efficient MXene catalysts for electrochemical reactions. However, there are no reports of a detailed Raman tensor analysis on MXenes. In this work, we use density functional theory (DFT) Raman spectra calculations to provide insights into the surface chemistry of Ti 2 NT x MXene (T x = −O− and/or −OH) by considering the influence of different Raman tensors on the spectra. We identify the Ti 2 NT x interlayer and surface termination as mostly −O− and −OH with small −F contributions based on optimized models, which influences MXene material reactivities. In this study we focus on the −OH termination group. Geometric tensor averages provide a better Raman spectra prediction for thick multilayer Ti 2 NT x MXene materials that match the experimental Raman spectra. In addition, we found the incident laser correction term to be essential for small wavenumber Raman intensities. Based on our Raman analysis, the surface termination coverages are either 25% −OH or 75% −OH. We found Raman intensities of 0%, 50%, and 100% −OH coverage to be negligible. Based on the simulated X-ray diffraction (XRD) results, the interlayer spacing is dictated by the interlayer −OH termination group. We also found that mismatched interlayer termination groups can restrict the interlayer distances. The present study provides insights into the role of the termination groups in stabilizing and influencing the structure of the MXene material, which, in turn, can be exploited to further enhance the application of MXenes in various energy conversion and storage systems.

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