Comparative study of phonon spectrum and thermal expansion of graphene, silicene, germanene and blue phosphorene

Abstract

Based on first-principles calculation using density functional theory, we study the vibrational properties and thermal expansion of mono-atomic two-dimensional honeycomb lattices: graphene, silicene, germanene and blue phosphorene. We focus on the similarities and differences of their properties, and try to understand them from their lattice structures. We illustrate that, from graphene to blue phosphorene, phonon bandgap develops due to large buckling-induced mixing of the in-plane and out-of-plane phonon modes. This mixing also influences their thermal properties. Using quasi-harmonic approximation, we find that all of them show negative thermal expansion at room temperature.

arXiv commentPRB accepted

References in corpus (29)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• Atomically thin MoS2: A new direct-gap semiconductor
• Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
• Two Dimensional Atomic Crystals
• Van der Waals heterostructures
• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• Thermal Properties of Graphene, Carbon Nanotubes and Nanostructured Carbon Materials
• Two and one-dimensional honeycomb structures of silicon and germanium
• Uniaxial Strain in Graphene by Raman Spectroscopy: G peak splitting, Gruneisen Parameters and Sample Orientation
• Phononics: Manipulating heat flow with electronic analogs and beyond
• Ripple Texturing of Suspended Graphene Atomic Membranes
• Evidence of silicene in honeycomb structures of silicon on Ag(111)
• Semiconducting layered blue phosphorus: A computational study
• High-accuracy first-principles determination of the structural, vibrational and thermodynamical properties of diamond, graphite, and derivatives
• Negative Thermal Expansion Coefficient of Graphene Measured by Raman Spectroscopy
• Length-dependent thermal conductivity in suspended single-layer graphene
• Negative Poisson's Ratio in Single-Layer Black Phosphorus
• Thermal conductivity of graphene flakes: Comparison with bulk graphite
• Lattice Vibrational Modes and Phonon Thermal Conductivity of Monolayer MoS2
• The phonon dispersion of graphite revisited
• Phonon Transport in Graphene
• Probing thermal expansion of graphene and modal dispersion at low-temperature using graphene NEMS resonators
• Phonon dispersions and vibrational properties of monolayer, bilayer, and trilayer graphene
• Thermal expansion in carbon nanotubes and graphene: nonequilibrium Green's function approach
• Phonon Properties, Thermal Expansion, and Thermomechanics of Silicene and Germanene
• How Does Folding Modulate Thermal Conductivity of Graphene
• Large anharmonic effect and thermal expansion anisotropy of metal chalcogenides: The case of antimony sulfide

Cited by in corpus (16)

• Parameterization of Stillinger-Weber Potential for Two-Dimensional Atomic Crystals
• Mechanisms of pyroelectricity in three- and two-dimensional materials
• An optimized interatomic potential for silicon and its application to thermal stability of silicene
• Exciton-Phonon Coupling and Band-Gap Renormalization in Monolayer WSe${}_2$
• A review of thermal transport and electronic properties of borophene
• Anisotropic thermal expansion and thermomechanic properties of monolayer $\beta$-Te
• Phonon thermal transport in \b{eta}-NX (X=P, As, Sb) monolayers: a first-principles study of the interplay between harmonic and anharmonic phonon properties
• Effects of low-dimensional material channels on energy consumption of Nano-devices
• Bending mode and thermal expansion of graphene
• Nonequilibrium Thermodynamics of Acoustic Phonons in Suspended Graphene
• Phonon Scattering at Kinks in Suspended Graphene
• Resonance Raman spectroscopy of silicene and germanene
• Spatially indirect excitons in black and blue phosphorene double layers
• Anisotropic linear and non-linear excitonic optical properties of buckled monolayer semiconductors
• Negative thermal expansion in CdSe quasi-two-dimensional nanoplatelets
• Composite polaron formed on surface of two-dimensional lattice system in weak coupling regime