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中国物理学会期刊

碳泡结构对二维碳材料物性的有效调控:第一性原理计算研究

Effects of bubble-like carbon nanostructures on the properties of 2D carbon allotrope: a first-principles study

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  • 设计和制备新型低维碳材料,揭示不同碳网格拓扑结构对低维碳材料物性的影响和调控,始终是材料研究领域的重要课题。本文设计了一系列由不同碳环组成的碳泡结构,通过将其嵌入到一些典型二维碳晶格中,提供了一条获得新型低维碳材料的途径。这些新型二维碳晶格可看作是由碳泡结构二维排列形成的阵列结构,呈现出sp2+sp3混合杂化的网格特征。通过第一性原理计算等理论方法,本文详细论证了这类新型二维碳材料的结构稳定性,并系统揭示了碳泡阵列结构中的电子结构、力学性能、光吸收特性和热输运性能。研究结果表明碳泡结构的嵌入能够显著改变原二维碳晶格的物理性质,可以呈现出半导体的行为和近似平带的能带特征,以及在蓝光和近紫外光区域出现较强的光吸收特性。此外,碳泡结构还能够显著增强二维碳网格的力学强度,呈现出超越石墨烯的特征,并且拥有调控二维碳晶格热输运的潜力。本文的研究结果可为未来纯碳器件的设计和制备提供理论依据和材料基础。

     

    Designing and synthesizing novel, low-dimensional carbon allotropes, as well as elucidating the inherent correlations between carbon network topologies and their physical properties, remains a core research focus in materials science. This study presents an effective strategy for constructing novel two-dimensional (2D) carbon networks from known carbon allotropes. A series of bubble-like carbon nanostructures composed of 3-, 4-, and 6-membered rings has been theoretically proposed, which are suitable for embedding into sp2-hybridized 2D carbon frameworks. By integrating these carbon nanostructures into three typical planar 2D carbon allotropes, i.e., trigraphene, T-graphene, and graphene, distinct buckled networks with mixed sp2-sp3 hybridization are obtained. The robust structural stability of these bubble-decorated 2D networks is verified through cohesive energy calculations, elastic constant assessments, and phonon dispersion analyses. Computational results demonstrate that the incorporation of bubble-like structures substantially alters the intrinsic physical properties of carbon allotropes. Metallic or semiconducting behaviors, as well as flat-band characteristics, emerge in these bubble-decorated carbon networks, enabling strong absorption in the visible and ultraviolet spectra. Notably, the bubble-decorated carbon network exhibits enhanced mechanical strength and outperforms graphene. Meanwhile, the introduction of bubble structures significantly suppresses the lattice thermal conductivity of carbon networks, providing an effective route to modulate thermal transport properties via the arrangement of carbon bubbles. This study enriches the family of 2D carbon allotropes and lays a material foundation for the design and fabrication of next-generation all- carbon nanodevices.

     

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