Two-dimensional boron monolayer sheets

Xiaojun Wu, Jun Dai, Yu Zhao, Zhiwen Zhuo, Jinlong Yang, Xiao Cheng Zeng

Research output: Contribution to journalArticle

391 Scopus citations

Abstract

Boron, a nearest-neighbor of carbon, is possibly the second element that can possess free-standing flat monolayer structures, evidenced by recent successful synthesis of single-walled and multiwalled boron nanotubes (MWBNTs). From an extensive structural search using the first-principles particle-swarm optimization (PSO) global algorithm, two boron monolayers (α 1- and β 1-sheet) are predicted to be the most stable α- and β-types of boron sheets, respectively. Both boron sheets possess greater cohesive energies than the state-of-the-art two-dimensional boron structures (by more than 60 meV/atom based on density functional theory calculation using PBE0 hybrid functional), that is, the α-sheet previously predicted by Tang and Ismail-Beigi and the g 1/8- and g 2/15-sheets (both belonging to the β-type) recently reported by Yakobson and co-workers. Moreover, the PBE0 calculation predicts that the α-sheet is a semiconductor, while the α 1-, β 1-, g 1/8-, and g 2/15-sheets are all metals. When two α 1 monolayers are stacked on top each other, the bilayer α 1-sheet remains flat with an optimal interlayer distance of ∼3.62 Å, which is close to the measured interlayer distance (∼3.2 Å) in MWBNTs.

Original languageEnglish (US)
Pages (from-to)7443-7453
Number of pages11
JournalACS Nano
Volume6
Issue number8
DOIs
StatePublished - Aug 28 2012

Keywords

  • boron monolayer sheet
  • double-walled boron nanotube
  • hybrid density functional
  • interlayer distance

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

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    Wu, X., Dai, J., Zhao, Y., Zhuo, Z., Yang, J., & Zeng, X. C. (2012). Two-dimensional boron monolayer sheets. ACS Nano, 6(8), 7443-7453. https://doi.org/10.1021/nn302696v