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

Kai Ren; Yuan Yan; Zhuoran Zhang; Minglei Sun; Udo Schwingenschlögl

doi:10.1016/j.apsusc.2022.154317

A family of Li_xB_y 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 journal › Article › peer-review

48 Scopus citations

Abstract

Using first-principles calculations and evolutionary structure search, we predict a series of kinetically and thermodynamically stable Li_xB_y 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 language	English (US)
Article number	154317
Journal	Applied Surface Science
Volume	604
DOIs	https://doi.org/10.1016/j.apsusc.2022.154317
State	Published - 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

Access to Document

10.1016/j.apsusc.2022.154317

Cite this

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title = "A family of LixBy monolayers with a wide spectrum of potential applications",

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.",

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AU - Ren, Kai

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AU - Zhang, Zhuoran

AU - Sun, Minglei

AU - Schwingenschlögl, Udo

N1 - 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.

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N2 - 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.

AB - 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.

KW - Carrier mobility

KW - Negative Poisson's ratio

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