Issue 36, 2021

First-principles prediction of polar half-metallicity and out-of-plane piezoelectricity in two-dimensional quintuple layered cobalt selenide

Abstract

Polar half-metals, possessing both polarity and half-metallicity, may have potential as media in novel spintronic quantum devices, but they have never been reported in the two-dimensional (2D) form. By combining the particle swarm optimization with first-principles calculations, we predict a stable 2D polar half-metal, quintuple layered Co2Se3 monolayer. This is an XY magnet where its magnetism is governed by the interplay between super and double exchange along the Co–Se–Co motifs. Notably, 2D Co2Se3 also exhibits out-of-plane piezoelectricity. We have, thus, discovered a multiferroic 2D compound with robust half-metallicity, rendering it great potential in advanced multiferroic applications.

Graphical abstract: First-principles prediction of polar half-metallicity and out-of-plane piezoelectricity in two-dimensional quintuple layered cobalt selenide

Supplementary files

Article information

Article type
Communication
Submitted
13 iyn 2021
Accepted
27 iyl 2021
First published
27 iyl 2021

J. Mater. Chem. C, 2021,9, 12046-12050

First-principles prediction of polar half-metallicity and out-of-plane piezoelectricity in two-dimensional quintuple layered cobalt selenide

C. Tang, L. Zhang, Y. Jiao, C. Zhang, S. Sanvito and A. Du, J. Mater. Chem. C, 2021, 9, 12046 DOI: 10.1039/D1TC02727A

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