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.

PRB accepted

References in corpus (11)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• Two Dimensional Atomic Crystals
• Uniaxial Strain in Graphene by Raman Spectroscopy: G peak splitting, Gruneisen Parameters and Sample Orientation
• Ripple Texturing of Suspended Graphene Atomic Membranes
• Semiconducting layered blue phosphorus: A computational study
• Negative Thermal Expansion Coefficient of Graphene Measured by Raman Spectroscopy
• Length-dependent thermal conductivity in suspended single-layer 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
• Phonon Properties, Thermal Expansion, and Thermomechanics of Silicene and Germanene

Cited by in corpus (4)

• 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
• Bending mode and thermal expansion of graphene
• Spatially indirect excitons in black and blue phosphorene double layers