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

33 Scopus citations

Abstract

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
Volume604
DOIs
StatePublished - Dec 1 2022

Bibliographical note

Funding Information:
We thank Prof. Junjie He at Charles University Prague for very fruitful discussions. This work was supported by funding from King Abdullah University of Science and Technology (KAUST) and the Natural Science Foundation of Jiangsu (No. SBK2022044792 ).

Publisher Copyright:
© 2022 Elsevier B.V.

Keywords

  • 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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