Exploring a novel class of Janus MXenes by first principles calculations: structural, electronic and magnetic properties of Sc 2 CXT, X = O, F, OH; T = C, S, N

The already intriguing electronic and optical properties of the MXene Sc C family can be further tuned through a wide range of possible functionalizations. Here, by means of density functional theory, we show that the 36 possible elements of the Janus MXT (M: Sc C, X: O, F, OH, T: C, N, S) family, b...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2023-01, Vol.25 (3), p.1881-1888
Hauptverfasser:	Özcan, S, Biel, B
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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