Details
| Original language | English |
|---|---|
| Article number | 934 |
| Journal | Applied Physics A: Materials Science and Processing |
| Volume | 128 |
| Issue number | 10 |
| Publication status | Published - 29 Sept 2022 |
Abstract
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).
Keywords
- Exfoliation energy, Mechanical, NbCl, Phonon dispersion
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Materials Science(all)
- General Materials Science
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In: Applied Physics A: Materials Science and Processing, Vol. 128, No. 10, 934, 29.09.2022.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - A first-principles study on the physical properties of two-dimensional Nb3Cl8, Nb3Br8 and Nb3I8
AU - Mortazavi, Bohayra
AU - Zhuang, Xiaoying
AU - Rabczuk, Timon
N1 - Funding Information: B.M. and X.Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). B. M and T. R. are greatly thankful to the VEGAS cluster at Bauhaus University of Weimar for providing the computational resources.
PY - 2022/9/29
Y1 - 2022/9/29
N2 - 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).
AB - 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).
KW - Exfoliation energy
KW - Mechanical
KW - NbCl
KW - Phonon dispersion
UR - http://www.scopus.com/inward/record.url?scp=85139058973&partnerID=8YFLogxK
U2 - 10.1007/s00339-022-06011-z
DO - 10.1007/s00339-022-06011-z
M3 - Article
AN - SCOPUS:85139058973
VL - 128
JO - Applied Physics A: Materials Science and Processing
JF - Applied Physics A: Materials Science and Processing
SN - 0947-8396
IS - 10
M1 - 934
ER -