Vibrational properties of graphene nanoribbons by first-principles calculations

Abstract

We investigated the vibrational properties of graphene nanoribbons by means of first-principles calculations on the basis of density functional theory. We confirm that the phonon modes of graphene nanoribbons with armchair and zigzag type edges can be interpreted as fundamental oscillations and their overtones. These show a characteristic dependence on the nanoribbon width. Furthermore, we demonstrate that a mapping of the calculated Gamma-point phonon frequencies of nanoribbons onto the phonon dispersion of graphene corresponds to an "unfolding" of nanoribbons' Brillouin zone onto that of graphene. We consider the influence of spin states with respect to the phonon spectra of zigzag nanoribbons and provide comparisons of our results with past studies.

submitted to Phys. Rev. B

References in corpus (11)

• Electric Field Effect in Atomically Thin Carbon Films
• The Raman Fingerprint of Graphene
• Energy Band Gap Engineering of Graphene Nanoribbons
• Energy Gaps in Graphene Nanoribbons
• Half-Metallic Graphene Nanoribbons
• Room-Temperature Quantum Hall Effect in Graphene
• Peculiar Width Dependence of the Electronic Property of Carbon Nanoribbons
• Optical Phonons in Carbon Nanotubes: Kohn Anomalies, Peierls Distortions and Dynamic Effects
• The phonon dispersion of graphite by inelastic x-ray scattering
• Competition between spin and charge polarized states in nanographene ribbons with zigzag edges
• Electronic and transport properties of rectangular graphene macromolecules and zigzag carbon nanotubes of finite length

Cited by in corpus (31)

• Mechanical and Electronic Properties of MoS${}_2$ Nanoribbons and Their Defects
• A First-Principles Study of Zinc Oxide Honeycomb Structures
• Raman Spectroscopy of Lithographically Patterned Graphene Nanoribbons
• First-principles study of heat transport properties of graphene nanoribbons
• A Review on Flexural Mode of Graphene: Lattice Dynamics, Thermal Conduction, Thermal Expansion, Elasticity, and Nanomechanical Resonance
• Raman fingerprints of atomically precise graphene nanoribbons
• Substrate transfer and ex situ characterization of on-surface synthesized graphene nanoribbons
• Newly observed first-order resonant Raman modes in few-layer MoS${}_2$
• Experimental Observation of Strong Exciton Effects in Graphene Nanoribbons
• A Universal Length-Dependent Vibrational Mode in Graphene Nanoribbons
• Raman spectroscopy on etched graphene nanoribbons
• Symmetry properties of vibrational modes in graphene nanoribbons
• Efficient linear scaling method for computing the thermal conductivity of disordered materials
• Growth optimization and device integration of narrow-bandgap graphene nanoribbons
• Optimized substrates and measurement approaches for Raman spectroscopy of graphene nanoribbons
• First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties
• Ab initio calculations of edge-functionalized armchair graphene nanoribbons: Structural, electronic, and vibrational effects
• Strain dependence of the heat transport properties of graphene nanoribbons
• The role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons
• Quantifying Alignment and Quality of Graphene Nanoribbons: A Polarized Raman Spectroscopy Approach
• Parity Conservation in Electron-Phonon Scattering in Zigzag Graphene Nanoribbon
• On-surface synthesis and characterization of Teranthene and Hexanthene: Ultrashort graphene nanoribbons with mixed armchair and zigzag edges
• Multi-wavelength Raman Spectroscopy of Ultra-narrow Nanoribbons Made by Solution-mediated Bottom-up Approach
• Molecular encapsulation from the liquid phase and graphene nanoribbon growth in carbon nanotubes
• Dimensional crossover of thermal conductance in graphene nanoribbons: A first-principles approach
• Raman spectroscopy on mechanically exfoliated pristine graphene ribbons
• Vibrational properties of nanographene
• Tuning the polarized quantum phonon transmission in graphene nanoribbons
• Encapsulation of the Graphene Nanoribbon Precursor 1,2,4-trichlorobenzene in Boron Nitride Nanotubes at Room Temperature
• The role of precursor coverage in the synthesis and substrate transfer of graphene nanoribbons
• Scalable Etch-Free Transfer of Low-Dimensional Materials from Metal Films to Diverse Substrates