Phonon dispersions and vibrational properties of monolayer, bilayer, and trilayer graphene: Density-functional perturbation theory

2008/03/03 by Jia-An Yan, Weidong Ruan, W. Y. Ruan +1 · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #2D Materials and Applications #Bilayer #Bilayer graphene #Chemistry #Condensed matter physics #Coupling (piping) #Density functional theory #Graphene #Graphene research and applications #Infrared #Materials science #Monolayer #Nanotechnology #Optics #Perturbation theory (quantum mechanics) #Phonon #Physics #Quantum mechanics #Raman spectroscopy #Thermal properties of materials #cond-mat.mtrl-sci #cond-mat.other

paper · pdf · doi:10.1103/physrevb.77.125401

published as Phys. Rev. B 77, 125401 (2008) · 8 pages, 10 figures

openalex publication_date 2008/03/03 · arxiv created 2009/01/20 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

The phonon dispersions of monolayer and few-layer graphene (AB bilayer, and ABA and ABC trilayers) are investigated using the density-functional perturbation theory. Compared with the monolayer, the optical phonon E_2g mode at \ensuremathΓ splits into two and three doubly degenerate branches for bilayer and trilayer graphene, respectively, due to the weak interlayer coupling. These modes are of various symmetries and exhibit different sensitivities to either Raman or infrared measurements (or both). The splitting is found to be 5\phantom\rule0.3em0excm^\ensuremath-1 for bilayer and 2--5\phantom\rule0.3em0excm^\ensuremath-1 for trilayer graphene. The interlayer coupling is estimated to be about 2\phantom\rule0.3em0excm^\ensuremath-1. We found that the highest optical modes at K move up by about 12\phantom\rule0.3em0excm^\ensuremath-1 for bilayer and 18\phantom\rule0.3em0excm^\ensuremath-1 for trilayer relative to monolayer graphene. The atomic displacements of these optical eigenmodes are analyzed.

Citations

• Phonons and related crystal properties from density-functional perturbation theory
• Electron Transport and Hot Phonons in Carbon Nanotubes
• Optical phonons in carbon nanotubes: Kohn anomalies, Peierls distortions, and dynamic effects
• Raman spectroscopy of graphene and graphite: Disorder, electron–phonon coupling, doping and nonadiabatic effects
• Phonon Dispersion in Graphite
• Structural properties of the multilayer graphene/4H−SiC(0001¯)system as determined by surface x-ray diffraction
• Experimental observation of the quantum Hall effect and Berry's phase in graphene
• Ultrathin Epitaxial Graphite: 2D Electron Gas Properties and a Route toward Graphene-based Nanoelectronics
• Epitaxial graphene

Cited by

• Signatures of Phonon and Defect-Assisted Tunneling in Planar Metal–Hexagonal Boron Nitride–Graphene Junctions
• Nuclear quantum effects in graphene bilayers