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Issue 48, 2017
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Theoretical exploration of the potential applications of Sc-based MXenes

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Abstract

Herein, we systematically explored the electronic properties of Sc-based MXenes via first-principles calculations, with the aim to extend their applicability. OH-Functionalized carbides and OH/SH-terminated nitrides manifest ultralow work functions, potential in field-effect transistors. Furthermore, we identified three novel semiconductors (Sc2CCl2, Sc2C(SH)2, and Sc2NO2). Specifically, Sc2NO2 is a spin gapless semiconductor, promising for spintronics. Type-II heterojunctions are readily available between Sc-based semiconducting MXenes, facilitating charge separation for optoelectronics and solar energy conversion. Further photocatalytic analysis indicates that Sc2CCl2 is capable of oxidizing H2O into O2.

Graphical abstract: Theoretical exploration of the potential applications of Sc-based MXenes

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Publication details

The article was received on 12 Sep 2017, accepted on 16 Nov 2017 and first published on 16 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP06224A
Citation: Phys. Chem. Chem. Phys., 2017,19, 32253-32261
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    Theoretical exploration of the potential applications of Sc-based MXenes

    J. Liu, X. Kan, B. Amin, L. Gan and Y. Zhao, Phys. Chem. Chem. Phys., 2017, 19, 32253
    DOI: 10.1039/C7CP06224A

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