Exploring a novel class of Janus MXenes by first principles calculations: structural, electronic and magnetic properties of Sc2CXT, X = O, F, OH; T = C, S, N

S. Ozcan; B. Biel

doi:10.1039/d2cp04713f

journal article Jan 01, 2023

Exploring a novel class of Janus MXenes by first principles calculations: structural, electronic and magnetic properties of Sc2CXT, X = O, F, OH; T = C, S, N

S. Ozcan

B. Biel

Physical Chemistry Chemical Physics Vol. 25 No. 3 pp. 1881-1888 · Royal Society of Chemistry (RSC)

View at Publisher Save 10.1039/d2cp04713f

Abstract

DFT investigation of the structural, electronic and magnetic properties of the Janus MXene MXT (M: Sc2C, X: O, F, OH, T: C, N, S) family, revealing transition to a semiconductor character and half-metallicity for some selected functionalizations.

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Metrics

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Citations

95

References

Details

Published: Jan 01, 2023
Vol/Issue: 25(3)
Pages: 1881-1888
License: View

Authors

S

S. Ozcan

Department of Physics, Aksaray University, 68100 Aksaray, Turkey

B

B. Biel

Department of Atomic, Molecular and Nuclear Physics & Instituto Carlos I de Física Teórica y Computacional, Faculty of Science, Campus de Fuente Nueva, University of Granada, 18071 Granada, Spain

Funding

Agencia Estatal de Investigación Award: PID2021-125604NB-I00

Junta de Andalucía Award: P18-FR-4834

Cite This Article

S. Ozcan, B. Biel (2023). Exploring a novel class of Janus MXenes by first principles calculations: structural, electronic and magnetic properties of Sc2CXT, X = O, F, OH; T = C, S, N. Physical Chemistry Chemical Physics, 25(3), 1881-1888. https://doi.org/10.1039/d2cp04713f

Exploring a novel class of Janus MXenes by first principles calculations: structural, electronic and magnetic properties of Sc2CXT, X = O, F, OH; T = C, S, N

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