Mechanical and Electronic Properties of MoS${}_2$ Nanoribbons and Their Defects

Abstract

We present our study on atomic, electronic, magnetic and phonon properties of one dimensional honeycomb structure of molybdenum disulfide (MoS${}_2$) using first-principles plane wave method. Calculated phonon frequencies of bare armchair nanoribbon reveal the fourth acoustic branch and indicate the stability. Force constant and in-plane stiffness calculated in the harmonic elastic deformation range signify that the MoS${}_2$ nanoribbons are stiff quasi one dimensional structures, but not as strong as graphene and BN nanoribbons. Bare MoS${}_2$ armchair nanoribbons are nonmagnetic, direct band gap semiconductors. Bare zigzag MoS${}_2$ nanoribbons become half-metallic as a result of the (2x1) reconstruction of edge atoms and are semiconductor for minority spins, but metallic for the majority spins. Their magnetic moments and spin-polarizations at the Fermi level are reduced as a result of the passivation of edge atoms by hydrogen. The functionalization of MoS${}_2$ nanoribbons by adatom adsorption and vacancy defect creation are also studied. The nonmagnetic armchair nanoribbons attain net magnetic moment depending on where the foreign atoms are adsorbed and what kind of vacancy defect is created. The magnetization of zigzag nanoribbons due to the edge states is suppressed in the presence of vacancy defects.

11 pages, 5 figures, first submitted at November 23th, 2009

References in corpus (26)

• Electric Field Effect in Atomically Thin Carbon Films
• Atomically thin MoS2: A new direct-gap semiconductor
• Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
• Two Dimensional Atomic Crystals
• Energy Gaps in Graphene Nanoribbons
• Anomalous Lattice Vibrations of Single and Few-Layer MoS2
• Half-Metallic Graphene Nanoribbons
• Monolayer honeycomb structures of group IV elements and III-V binary compounds
• Energy gaps, topological insulator state and zero-field quantum Hall effect in graphene by strain engineering
• Magnetism in Graphene Induced by Single-Atom Defects
• All-graphene integrated circuits via strain engineering
• Induced Magnetic Ordering by Proton Irradiation in Graphite
• Van der Waals Density Functional for Layered Structures
• Band structure of MoS_2, MoSe_2, and alpha-MoTe_2: Angle-resolved photoelectron spectroscopy and ab-initio calculations
• Vacancy induced magnetism in graphene and graphene ribbons
• Local defects and ferromagnetism in graphene layers
• Diluted Graphene Antiferromagnet
• Elastic and plastic deformation of graphene, silicene, and boron nitride honeycomb nanoribbons under uniaxial tension: A first-principles density-functional theory study
• Graphane Nanoribbons: A Theoretical Study
• Magnetization of Graphane by Dehydrogenation
• Vibrational properties of graphene nanoribbons by first-principles calculations
• "Narrow" Graphene Nanoribbons Made Easier by Partial Hydrogenation
• Ab initio study of bilateral doping within the MoS2-NbS2 system
• Functionalization of BN Honeycomb structure by Adsorption and Substitution of Foreign atoms
• Spintronic Properties of Zigzag-Edged Triangular Graphene Flakes
• Half-metallic properties of atomic chains of carbon-transition metal compounds

Cited by in corpus (47)

• Phonons in single and few-layer MoS2 and WS2
• Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides
• Molecular Dynamics Simulations of Single-Layer Molybdenum Disulphide (MoS2): Stillinger-Weber Parametrization, Mechanical Properties, and Thermal Conductivity
• Single-layer MoS2 as efficient photocatalyst
• Electrochemical reaction in single layer MoS2: nanopores opened atom by atom
• Vibrational and optical properties of MoS${}_2$: from monolayer to bulk
• Elucidating the photoresponse of ultrathin MoS2 field-effect transistors by scanning photocurrent microscopy
• Defect-induced conductivity anisotropy in MoS2 monolayers
• An innovative way of etching MoS2: Characterization and mechanistic investigation
• Chlorine Adsorption on Graphene: Chlorographene
• Graphene and MoS2 interacting with water: a comparison by ab initio calculations
• Magnetism in Semiconducting Molybdenum Dichalcogenides
• The Role of H2O and O2 Molecules and Phosphorus Vacancies in the Structure Instability of Phosphorene
• Giant spin-orbit splitting of point defect states in monolayer WS${}_2$
• Emergence of one-dimensional wires of free carriers in transition-metal-dichalcogenide nanostructures
• Interactions and superconductivity in heavily doped MoS2
• Large Current Modulation and Spin-Dependent Tunneling of Vertical Graphene/MoS${}_2$ Heterostructures
• Monolayer Molybdenum Disulfide Nanoribbons with High Optical Anisotropy
• Edge modes in zigzag and armchair ribbons of monolayer MoS${}_2$
• Defect Sizing, Separation and Substrate Effects in Ion-Irradiated Monolayer 2D Materials
• Orientation Dependent Thermal Conductance in Single-Layer MoS2
• Nanoscale Dielectric Capacitors Composed of Graphene and Boron Nitride Layers: A First Principles Study of High-Capacitance at Nanoscale
• Towards edge engineering of two-dimensional layered transition-metal dichalcogenides by chemical vapor deposition
• Electronic transport in disordered MoS${}_2$ nanoribbons
• Tuning the Electronic and Optical properties of Graphene and Boron-Nitride Quantum Dots through Molecular Charge-transfer Interactions
• Valley- and spin-switch effects in molybdenum disulfide superconducting spin valve
• Effects of static charging and exfoliation of layered crystals
• Lateral Interfaces of Transition Metal Dichalcogenides: A Stable Tunable One-Dimensional Physics Platform
• Centered honeycomb NiSe2 nanoribbons, structure and electronic properties
• Density functional theory calculation of edge stresses in monolayer MoS${}_2$
• Monolayer 2D semiconducting tellurides for high-mobility electronics
• Green${}^{\prime }$s function approach to edge states in transition metal dichalcogenides
• Boundary conditions for transition-metal dichalcogenide monolayers in the continuum model
• Valley- and spin-filter in monolayer MoS${}_2$
• Strain Controlled Magnetic and Optical Properties of Monolayer 2H-TaSe${}_2$
• Electronic transport properties of MoS${}_2$ nanoribbons embedded on butadiene solvent
• Indirect-to-direct band gap crossover of single walled MoS${}_2$ nanotubes
• On the Origin of Metallicity and Stability of the Metastable Phase in Chemically Exfoliated MoS${}_2$
• Prediction of Two-Dimensional Monochalcogenides: MoS and WS
• Charge compressibility and quantum magnetic phase transition in MoS${}_2$
• Edge states and spin-valley edge photocurrent in transition metal dichalcogenide monolayers
• Stability of edge magnetism against disorder in zigzag MoS${}_2$ nanoribbons
• Valley Pumping via Edge States and the Nonlocal Valley Hall Effect in Two-Dimensional Semiconductors
• Electronic structures and edge effects of Ga2S2 nanoribbons
• Reevaluating the electrical impact of atomic carbon impurities in MoS2
• Uniaxial Strain-Induced Electronic Properties Alteration of MoS${}_2$ Monolayer
• The role of functional thiolated molecules on the enhanced electronic transport of interconnected MoS${}_2$ nanostructures