Vibrational properties of graphene nanoribbons by first-principles calculations

2009/05/07 by Roland Gillen, Marcel Mohr, C. Thomsen +2 · 122 citations
Materials Science · Physics and Astronomy · #Brillouin zone #Carbon Nanotubes in Composites #Condensed matter physics #Graphene #Graphene nanoribbons #Graphene research and applications #Materials science #Nanotechnology #Phonon #Physics #Thermal properties of materials #Zigzag #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.80.155418

published in Physical Review B 80(15) (American Physical Society) · submitted to Phys. Rev. B

arxiv created 2009/05/07 · openalex publication_date 2009/10/06 · arxiv updated 2015/05/13 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

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 \ensuremathΓ-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.

Citations

• Spin- and charge-polarized states in nanographene ribbons with zigzag edges
• Peculiar width dependence of the electronic properties of carbon nanoribbons
• Optical phonons in carbon nanotubes: Kohn anomalies, Peierls distortions, and dynamic effects
• Electronic and transport properties of rectangular graphene macromolecules and zigzag carbon nanotubes of finite length
• Self-interaction correction to density-functional approximations for many-electron systems
• Electric Field Effect in Atomically Thin Carbon Films
• Phonon Dispersion in Graphite
• Experimental observation of the quantum Hall effect and Berry's phase in graphene
• Efficient index handling of multidimensional periodic boundary conditions
• Room-Temperature Quantum Hall Effect in Graphene