Exploring a novel class of Janus MXenes by first principles calculations: structural, electronic and magnetic properties of Sc<sub>2</sub>CXT, X = O, F, OH; T = C, S, N-Reference-Cited by-同舟云学术

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

Published:2023 Issue:3 Volume:25 Page:1881-1888
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Özcan S.¹^ORCID,Biel B.²^ORCID

Affiliation:

1. Department of Physics, Aksaray University, 68100 Aksaray, Turkey

2. 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

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.

Funder

Junta de Andalucía

Agencia Estatal de Investigación

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP04713F

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2. Monolayer black phosphorus as potential anode materials for Mg-ion batteries