A family of LixBy monolayers with a wide spectrum of potential applications

Kai Ren, Yuan Yan, Zhuoran Zhang, Minglei Sun*, Udo Schwingenschlögl

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

30 Scopus citations


Using first-principles calculations and evolutionary structure search, we predict a series of kinetically and thermodynamically stable LixBy monolayers. While the Li2B2 monolayer (metallic) is found to be isotropic, the Li4B8 (metallic), Li2B6 (indirect bandgap semiconductor with a gap size similar to that of bulk Si), and Li2B12 (metallic) monolayers are anisotropic. Notably, the Li2B2 monolayer has a small Poisson's ratio, the Li2B6 monolayer achieves a high hole mobility of 6.8 × 103 cm2·V−1·s−1 (as required for high-speed electronic devices), and the Li2B12 monolayer is auxetic.

Original languageEnglish (US)
Article number154317
JournalApplied Surface Science
StatePublished - Dec 1 2022


  • Carrier mobility
  • Negative Poisson's ratio
  • Two-dimensional material

ASJC Scopus subject areas

  • General Chemistry
  • Condensed Matter Physics
  • General Physics and Astronomy
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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