Two Dimensional Ferromagnetic Semiconductor: Monolayer CrGeS${}_3$

Abstract

Recently, two-dimensional ferromagnetic semiconductors have been an important class of materials for many potential applications in spintronic devices. Based on density functional theory, we systematically explore the magnetic and electronic properties of CrGeS${}_3$ with the monolayer structures. The comparison of total energy between different magnetic states ensures the ferromagnetic ground state of monolayer CrGeS${}_3$. It is also shown that ferromagnetic and semiconducting properties are exhibited in monolayer CrGeS${}_3$ with the magnetic moment of 3 ${\mu }_B$ for each Cr atom, donated mainly by the intense $dp$$\sigma$-hybridization of Cr $e_g$-S $p$. There are the bandgap of 0.70 eV of spin-up state in the monolayer structure when 0.77 eV in spin-down state. The global gap is 0.34 eV (2.21 eV by using HSE06 functional), which originates from bonding $dp\sigma$ hybridized states of Cr $e_g$-S $p$ and unoccupied Cr $t_{2g}$-Ge $p$ hybridization. Besides, we estimate that the monolayer CrGeS${}_3$ possesses the Curie temperature of 161 K by mean-field theory.

8pages, 4figures

References in corpus (23)

• Electric Field Effect in Atomically Thin Carbon Films
• Atomically thin MoS2: A new direct-gap semiconductor
• Van der Waals heterostructures
• Phonons and related properties of extended systems from density-functional perturbation theory
• Phosphorene: A New 2D Material with High Carrier Mobility
• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• Gate-tunable Room-temperature Ferromagnetism in Two-dimensional Fe${}_3$GeTe${}_2$
• Hexagonal boron nitride is an indirect bandgap semiconductor
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• The interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons
• Two and One-dimensional Honeycomb Structure of Boron Nitride
• Magnetic ground state of semiconducting transition metal trichalcogenide monolayers
• Boron Nitride Substrates for High Mobility Chemical Vapor Deposited Graphene
• Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials
• Trion induced negative photoconductivity in monolayer MoS2
• Magnetic Correlations in the Quasi-2D Semiconducting Ferromagnet CrSiTe${}_3$
• New Family of Quantum Spin Hall Insulators in Two-dimensional Transition-Metal Halide with Large Nontrivial Band Gaps
• Ferromagnetic two-dimensional crystals: Single layers of K2CuF4
• Phase-transitions induced by easy-plane anisotropy in the classical Heisenberg antiferromagnet on a triangular lattice: a Monte Carlo simulation
• Topological Insulators and Superconductors from D-branes
• CrCTe${}_3$: Computational design of a robust two-dimensional anti-ferromagnetic semiconductor
• Magnetic monolayer Li${}_2$N: Density Functional Theory Calculations

Cited by in corpus (2)

• High-Temperature Ferromagnetic Semiconductors: Janus Monolayer Vanadium Trihalides
• Tuning magnetic exchange interactions in 2D magnets: the case of CrGeX${}_3$ (X = Se, Te) and Janus Cr${}_2$Ge${}_2$(Se,Te)${}_3$ monolayers