CrCTe${}_3$: Computational design of a robust two-dimensional anti-ferromagnetic semiconductor

Abstract

Using density functional theory calculations we establish the hitherto unknown compound CrCTe${}_3$ to be a stable anti-ferromagnetic semiconductor in the R$\bar{3}$ crystal structure with an indirect fundamental gap . Successive layers in the bulk compound are weakly bound by van der Waals forces so that individual layers can be easily exfoliated. A monolayer of CrCTe${}_3$ is also an anti-ferromagnetic semiconductor. The monolayer is structurally stable over a large range of compressive and tensile strains, and the anti-ferromagnetic state is robust over this strain range. Band gap of the monolayer can be tuned by as much as 50% by applying strain in this range.

14 pages, 11 figures

References in corpus (8)

• Electric Field Effect in Atomically Thin Carbon Films
• A Higher-Accuracy van der Waals Density Functional
• Germanene: a novel two-dimensional Germanium allotrope akin to Graphene and Silicene
• Carrier transport in 2D graphene layers
• Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems
• Spin-orbit coupling induced anisotropy effects in bimetallic antiferromagnets: A route towards antiferromagnetic spintronics
• Phenomenology of Current-Induced Dynamics in Antiferromagnets
• Staggered Dynamics in Antiferromagnets by Collective Coordinates