Exploration of structures of two-dimensional boron-silicon compounds with sp2 silicon

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

Research output: Contribution to journalArticle

55 Scopus citations

Abstract

The most stable structures of two-dimensional (2D) boron-silicon (B-Si) compounds containing planar sp2-bonding silicon (sp2-Si) are explored using the first-principles calculation-based particle-swarm optimization method. Among 10 B-Si compounds considered, we find that for BSi4, BSi3, BSi, B2Si, B3Si, B 5Si, and B6Si, each Si atom is bonded with three B or Si atoms within the same plane, representing a preference of planar sp 2-Si structure in B-Si compounds. For BSi2 and B 4Si, the predicted lowest-energy structures entail a small out-of-plane buckling. Furthermore, a planar-tetracoordinated Si (ptSi) atom bonded with four B atoms within the same plane is observed in the lowest-energy structure of B7Si compound. Dynamical stabilities of the predicted 10 2D B-Si compounds are confirmed via phonon-spectrum calculation. The lowest-energy 2D B-Si compounds are all metals, regardless of the B-Si stoichiometry considered in this study.

Original languageEnglish (US)
Pages (from-to)561-567
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume4
Issue number4
DOIs
StatePublished - Feb 21 2013

Keywords

  • density functional theory
  • electronic properties
  • phonon spectra
  • sp-bonding silicon
  • structure search

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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