Intrinsic Half-Metallicity in Modified Graphene Nanoribbons

Abstract

We perform first-principles calculations based on density functional theory to study quasi one-dimensional edge-passivated (with hydrogen) zigzag graphene nanoribbons (ZGNRs) of various widths with chemical dopants, boron and nitrogen, keeping the whole system isoelectronic. Gradual increase in doping concentration takes the system finally to zigzag boron nitride nanoribbons (ZBNNRs). Our study reveals that, for all doping concentrations the systems stabilize in anti-ferromagnetic ground states. Doping concentrations and dopant positions regulate the electronic structure of the nanoribbons, exhibiting both semiconducting and half-metallic behaviors as a response to the external electric field. Interestingly, our results show that ZBNNRs with terminating polyacene unit exhibit half-metallicity irrespective of the ribbon width as well as applied electric field, opening a huge possibility in spintronics device applications.

4 pages, 5 figures (low resolution), accepted for publication in Physical Review Letters

References in corpus (24)

• The electronic properties of graphene
• Two-Dimensional Gas of Massless Dirac Fermions in Graphene
• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Two Dimensional Atomic Crystals
• The structure of suspended graphene sheets
• Half-Metallic Graphene Nanoribbons
• Chiral tunneling and the Klein paradox in graphene
• Ultrathin epitaxial graphite: 2D electron gas properties and a route toward graphene-based nanoelectronics
• Room-Temperature Quantum Hall Effect in Graphene
• Unconventional quantum Hall effect and Berry's phase of 2pi in bilayer graphene
• Electronic States of Graphene Nanoribbons
• Born-Oppenheimer Breakdown in Graphene
• Electronic and Magnetic Properties of Nanographite Ribbons
• Tailoring the atomic structure of graphene nanoribbons by STM lithography
• Crystallographic Etching of Few-Layer Graphene
• Enhanced Half-Metallicity in Edge-Oxidized Zigzag Graphene Nanoribbons
• Spin Filtered Edge States and Quantum Hall Effect in Graphene
• Energy Gaps and Stark Effect in Boron Nitride Nanoribbons
• Energy-gap modulation of boron nitride nanoribbons by transverse electric fields: First-principles calculations
• Edge and Surface States in the Quantum Hall Effect in Graphene
• Electron-Electron Interactions on the Edge States of Graphene: A Many Body Configuration Interaction Study
• Electron waves in chemically substituted graphene
• Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated chains

Cited by in corpus (28)

• Properties of Graphene: A Theoretical Perspective
• Electronic properties of mesoscopic graphene structures: charge confinement and control of spin and charge transport
• Carrier Density and Magnetism in Graphene Zigzag Nanoribbons
• Origin of half-semimetallicity induced at interfaces of C-BN heterostructures
• Electromechanical properties of suspended Graphene Nanoribbons
• Graphene quantum dots embedded in hexagonal boron nitride sheets
• Structural Stability, Electronic, Magnetic and Optical Properties of Rectangular Graphene and Boron-Nitride Quantum Dots: Effects of Size, Substitution and Electric Field
• Spin Valve Effect in ZigZag Graphene Nanoribbons by Defect Engineering
• Spin negative differential resistance in edge doped zigzag graphene nanoribbons
• First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene
• Dirac point resonances due to atoms and molecules adsorbed on graphene and transport gaps and conductance quantization in graphene nanoribbons with covalently bonded adsorbates
• Electronic properties of zigzag, armchair and their hybrid quantum dots of graphene and boron-nitride with and without substitution: A DFT study
• Electronic Properties of Graphene Nanoribbon on Si(001) Substrate
• Electronic and Magnetic Properties of Zigzag Boron-Nitride Nanoribbons with Even and Odd-line Stone-Wales (5-7 pair) Defects
• One-Dimensional Organometallic V-Anthracene Wire and Its B-N Analogue: Efficient Half-Metallic Spin Filters
• Half-metallicity in Armchair Boron Nitride Nanoribbons: A First-Principles Study
• Intrinsic Half-metallicity in Edge Fluorinated Armchair Boron Nitride Nanoribbons
• Parity Conservation in Electron-Phonon Scattering in Zigzag Graphene Nanoribbon
• Robust Dirac Point in Honeycomb Structure Nanoribbons with Zigzag Edges
• Electronic Structure, Phase Stability and Resistivity of Hybrid Hexagonal C${}_x$(BN)${}_{1-x}$ Two-dimensional Nanomaterial: A First-principles Study
• Hybrid superlattices of graphene and hexagonal boron nitride: A ferromagnetic semiconductor at room temperature
• Zigzag graphene nanoribbons without inversion symmetry
• Tunable electronic properties of partially edge-hydrogenated armchair boron-nitrogen-carbon nanoribbons
• Tuning magnetism in graphene nanoribbons via strain and adatoms
• Spin-asymmetric graphene nanoribbons in graphane on silicon dioxide
• Strain Tunable Photocatalytic Ability of $B{C}_{6}N$ Monolayer
• Anomalous Bloch oscillation and electrical switching of edge magnetization in bilayer graphene nanoribbon
• Rotation Symmetry Spontaneous Breaking of Edge States in Zigzag Carbon Nanotubes