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3D continuum phonon model for group-IV 2D materials
M. Willatzen, L.C. Lew Yan Voon, , U. Schwingenschlogl
Published in Beilstein-Institut Zur Forderung der Chemischen Wissenschaften
Volume: 8
Issue: 1
Pages: 1345 - 1356
A general three-dimensional continuum model of phonons in two-dimensional materials is developed. Our first-principles derivation includes full consideration of the lattice anisotropy and flexural modes perpendicular to the layers and can thus be applied to any two-dimensional material. In this paper, we use the model to not only compare the phonon spectra among the group-IV materials but also to study whether these phonons differ from those of a compound material such as molybdenum disulfide. The origin of quadratic modes is clarified. Mode coupling for both graphene and silicene is obtained, contrary to previous works. Our model allows us to predict the existence of confined optical phonon modes for the group-IV materials but not for molybdenum disulfide. A comparison of the long-wavelength modes to density-functional results is included. © 2017 Willatzen et al.
About the journal
JournalBeilstein Journal of Nanotechnology
PublisherBeilstein-Institut Zur Forderung der Chemischen Wissenschaften