Electronic, vibrational, Raman, and scanning tunneling microscopy signatures of two-dimensional boron nanomaterials

Daniel V.P. Massote, Liangbo Liang, Neerav Kharche, Vincent Meunier

Research output: Contribution to journalArticlepeer-review

22 Scopus citations


Compared to graphene, the synthesis of large area atomically thin boron materials is particularly challenging, owing to the electronic shell structure of B, which does not lend itself to the straightforward assembly of pure B materials. This difficulty is evidenced by the fact that the first synthesis of a pure two-dimensional boron was only very recently reported, using silver as a growing substrate. In addition to experimentally observed 2D boron allotropes, a number of other stable and metastable 2D boron materials are predicted to exist, depending on growth conditions and the use of a substrate during growth. This first-principles study based on density functional theory aims at providing guidelines for the identification of these materials. To this end, this report presents a comparative description of a number of possible 2D B allotropes. Electronic band structures, phonon dispersion curves, Raman scattering spectra, and scanning tunneling microscopy images are simulated to highlight the differences between five distinct realizations of these B systems. The study demonstrates the existence of clear experimental signatures that constitute a solid basis for the unambiguous experimental identification of layered B materials.

Original languageEnglish (US)
Article number195416
JournalPhysical Review B
Issue number19
StatePublished - Nov 11 2016

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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