Designing two-dimensional borophene from icosahedral B12 superatoms

IF 5.7 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem Pub Date : 2026-01-01 Epub Date: 2025-12-05 DOI:10.1016/j.flatc.2025.100985

Zhen-Gang Cao , Xing-Yu Wang , Jun-Hui Yuan , Hao Wang , Gen-Ping Wu , Zhi-Hong Liu , Jiafu Wang

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引用次数: 0

Abstract

Using superatoms as fundamental building blocks to construct novel two-dimensional (2D) materials is undoubtedly a highly promising strategy. In this work, we selected the regular dodecahedral-structured B₁₂ as the basic structural unit and successfully designed and constructed two novel 2D borophenes based on first-principles calculations, named m-B₂₄ and o-B₂₄, respectively. These novel 2D borophenes exhibit remarkable kinetic stability and excellent high-temperature resistance. Both m-B₂₄ and o-B₂₄ are narrow-bandgap indirect semiconductors (1.296 eV and 0.568 eV). Carrier mobility calculations revealed that m-B₂₄ possess outstanding electron and hole mobility (∼1770 cm²V⁻¹ s⁻¹), while the electron mobility of o-B₂₄ can even up to 4.18 × 10⁴ cm²V⁻¹ s⁻¹. Additionally, alkali metals Li/Na/K exhibit low ionic migration barriers on the surfaces of m-B₂₄ and o-B₂₄. These findings not only expand the research scope of two-dimensional borophene but also unveil the immense potential of m-B₂₄ and o-B₂₄ in the field of low-dimensional materials, providing crucial theoretical foundations and practical references for future research and applications.

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用二十面体B12超原子设计二维硼罗芬

使用超原子作为构建新型二维（2D）材料的基本构件无疑是一种非常有前途的策略。在这项工作中，我们选择正十二面体结构的B12作为基本结构单元，基于第一性原理计算成功设计并构建了两个新的二维硼罗芬，分别命名为m-B24和o-B24。这些新型的二维硼苯具有显著的动力学稳定性和优异的耐高温性能。m-B24和o-B24均为窄带隙间接半导体（1.296 eV和0.568 eV）。载流子迁移率计算表明，m-B24具有优异的电子和空穴迁移率（~ 1770 cm2V−1 s−1），而o-B24的电子迁移率甚至可以达到4.18 × 104 cm2V−1 s−1。此外，碱金属Li/Na/K在m-B24和o-B24表面表现出较低的离子迁移垒。这些发现不仅扩大了二维硼罗芬的研究范围，而且揭示了m-B24和o-B24在低维材料领域的巨大潜力，为未来的研究和应用提供了重要的理论基础和实践参考。

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来源期刊

FlatChem Multiple-

CiteScore

8.40

自引率

6.50%

发文量

104

审稿时长

26 days

期刊介绍： FlatChem - Chemistry of Flat Materials, a new voice in the community, publishes original and significant, cutting-edge research related to the chemistry of graphene and related 2D & layered materials. The overall aim of the journal is to combine the chemistry and applications of these materials, where the submission of communications, full papers, and concepts should contain chemistry in a materials context, which can be both experimental and/or theoretical. In addition to original research articles, FlatChem also offers reviews, minireviews, highlights and perspectives on the future of this research area with the scientific leaders in fields related to Flat Materials. Topics of interest include, but are not limited to, the following: -Design, synthesis, applications and investigation of graphene, graphene related materials and other 2D & layered materials (for example Silicene, Germanene, Phosphorene, MXenes, Boron nitride, Transition metal dichalcogenides) -Characterization of these materials using all forms of spectroscopy and microscopy techniques -Chemical modification or functionalization and dispersion of these materials, as well as interactions with other materials -Exploring the surface chemistry of these materials for applications in: Sensors or detectors in electrochemical/Lab on a Chip devices, Composite materials, Membranes, Environment technology, Catalysis for energy storage and conversion (for example fuel cells, supercapacitors, batteries, hydrogen storage), Biomedical technology (drug delivery, biosensing, bioimaging)