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.

arXiv comment14 pages, 11 figures

References in corpus (20)

• Electric Field Effect in Atomically Thin Carbon Films
• Atomically thin MoS2: A new direct-gap semiconductor
• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• Van der Waals Density Functional for General Geometries
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• Two and one-dimensional honeycomb structures of silicon and germanium
• A Higher-Accuracy van der Waals Density Functional
• Epitaxial Growth of Two-Dimensional Stanene
• Germanene: a novel two-dimensional Germanium allotrope akin to Graphene and Silicene
• Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
• Carrier transport in 2D graphene layers
• Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems
• Magnetic ground state of semiconducting transition metal trichalcogenide monolayers
• Accurate Measurement of the Cleavage Energy of Graphite
• 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
• Magnetic Correlations in the Quasi-2D Semiconducting Ferromagnet CrSiTe${}_3$
• Aluminene as Highly Hole Doped Graphene

Cited by in corpus (4)

• Two Dimensional Ferromagnetic Semiconductor: Monolayer CrGeS${}_3$
• First-principles study on the bulk and two-dimensional structures of AMnBi(A =K, Rb, Cs)-family materials
• Magnetic and Electronic Switch in Metal Intercalated Two-Dimensional GeP${}_3$
• Two-dimensional antiferromagnetic semiconductor T'-MoTeI from first principles