Sorry, I don't understand your search. ×
Back to Search Start Over

Design of 2D materials - MSi 2 C x N 4-x (M = Cr, Mo, and W; x = 1 and 2) - with tunable electronic and magnetic properties.

Authors :
Li B
Geng J
Ai H
Kong Y
Bai H
Lo KH
Ng KW
Kawazoe Y
Pan H
Source :
Nanoscale [Nanoscale] 2021 May 07; Vol. 13 (17), pp. 8038-8048. Date of Electronic Publication: 2021 Apr 26.
Publication Year :
2021

Abstract

Two-dimensional (2D) materials have attracted increasing interest in the past decades due to their unique physical and chemical properties for diverse applications. In this work, we present a first-principles design on a novel 2D family, MSi <subscript>2</subscript> C <subscript>x</subscript> N <subscript>4-x</subscript> (M = Cr, Mo, and W; x = 1 and 2), based on density-functional theory (DFT). We find that all MSi <subscript>2</subscript> C <subscript>x</subscript> N <subscript>4-x</subscript> monolayers are stable by investigating their mechanic, dynamic, and thermodynamic properties. Interestingly, we see that the alignment of magnetic moments can be tuned to achieve non-magnetism (NM), ferromagnetism (FM), anti-ferromagnetism (AFM) or paramagnetism (PM) by arranging the positions of carbon atoms in the 2D systems. Accordingly, their electronic properties can be controlled to obtain semiconductor, half-metal, or metal. The FM states in half-metallic 2D systems are contributed to the hole-mediated double exchange, while the AFM states are induced by super-exchange. Our findings show that the physical properties of 2D systems can be tuned by compositional and structural engineering, especially the layer of C atoms, which may provide guidance on the design and fabrication of novel 2D materials with projected properties for multi-functional applications.

Details

Language :
English
ISSN :
2040-3372
Volume :
13
Issue :
17
Database :
MEDLINE
Journal :
Nanoscale
Publication Type :
Academic Journal
Accession number :
33900351
Full Text :
https://doi.org/10.1039/d1nr00461a