单层
声子
材料科学
各向异性
剥脱关节
石墨烯
各向同性
凝聚态物理
格子(音乐)
纳米技术
物理
光学
声学
作者
Bohayra Mortazavi,Xiaoying Zhuang,Timon Rabczuk
标识
DOI:10.1007/s00339-022-06011-z
摘要
In a recent advance, Nb3Cl8 two-dimensional crystals with a kagome lattice and electronic topological flat bands have been experimentally fabricated (Sun et al. in Nano Lett 22:4596–4602, 2022). In this work motivated by the aforementioned progress, we conduct first-principles calculations to explore the structural, phonon dispersion relations, single-layer exfoliation energies and mechanical features of the Nb3X8 (X = Cl, Br, I) nanosheets. Acquired phonon dispersion relations reveal the dynamical stability of the Nb3X8 (X = Cl, Br, I) monolayers. To isolate single-layer crystals from bulk counterparts, we predicted exfoliation energies of 0.24, 0.27 and 0.28 J/m2, for the Nb3Cl8, Nb3Br8 and Nb3I8 monolayers, respectively, which are noticeably lower than that of the graphene. We found that the Nb3X8 monolayers are relatively strong nanosheets with isotropic elasticity and anisotropic tensile strength. It is moreover shown that by increasing the atomic weight of halogen atoms in the Nb3X8 nanosheets, mechanical characteristics decline. Presented results provide a useful vision about the key physical properties of novel 2D systems of Nb3X8 (X = Cl, Br, I).
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