Strain Effects on Electronic Properties of Cobalt-Based Coordination Nanosheets
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arXiv
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| Main Authors: | , , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866915532701171712 |
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| author | Nishigomi, Kento Yi, Yu Adhikary, Souren Tsukagoshi, Kazuhito Wakabayashi, Katsunori |
| author_facet | Nishigomi, Kento Yi, Yu Adhikary, Souren Tsukagoshi, Kazuhito Wakabayashi, Katsunori |
| contents | We theoretically study the strain effects on the electronic properties of
cobalt-based benzenehexathiol (CoBHT) coordination nanosheets using
first-principles calculations. Two distinct crystal structures,
high-density structure (HDS) and low-density structure (LDS), are
explored. Our results reveal that HDS behaves as a metal, while LDS
exhibits semiconducting. Spin-polarized electronic band structures highlight the presence of energy band structures of Kagome lattice, and
the inclusion of spin-orbit coupling (SOC) results in band gap openings
at high-symmetric K points. Furthermore, we construct the tight-binding
model to investigate the topological properties of CoBHT,
demonstrating anomalous Hall conductivity driven by the intrinsic
Berry curvature. The impact of uniaxial
strain on the electronic and magnetic properties of CoBHT is also studied. Strain
induces significant modifications in magnetic moments and density
of states, particularly in the HDS. Anomalous Hall conductivity is
enhanced under hole-doping conditions, suggesting that strain can be
used to tailor the electronic properties of CoBHT for specific
applications. Our findings underscore the potential of CoBHT nanosheets
for use in next-generation electronic, optoelectronic, and catalytic
devices with tunable properties through strain engineering. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_03549 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Strain Effects on Electronic Properties of Cobalt-Based Coordination Nanosheets Nishigomi, Kento Yi, Yu Adhikary, Souren Tsukagoshi, Kazuhito Wakabayashi, Katsunori Materials Science We theoretically study the strain effects on the electronic properties of cobalt-based benzenehexathiol (CoBHT) coordination nanosheets using first-principles calculations. Two distinct crystal structures, high-density structure (HDS) and low-density structure (LDS), are explored. Our results reveal that HDS behaves as a metal, while LDS exhibits semiconducting. Spin-polarized electronic band structures highlight the presence of energy band structures of Kagome lattice, and the inclusion of spin-orbit coupling (SOC) results in band gap openings at high-symmetric K points. Furthermore, we construct the tight-binding model to investigate the topological properties of CoBHT, demonstrating anomalous Hall conductivity driven by the intrinsic Berry curvature. The impact of uniaxial strain on the electronic and magnetic properties of CoBHT is also studied. Strain induces significant modifications in magnetic moments and density of states, particularly in the HDS. Anomalous Hall conductivity is enhanced under hole-doping conditions, suggesting that strain can be used to tailor the electronic properties of CoBHT for specific applications. Our findings underscore the potential of CoBHT nanosheets for use in next-generation electronic, optoelectronic, and catalytic devices with tunable properties through strain engineering. |
| title | Strain Effects on Electronic Properties of Cobalt-Based Coordination Nanosheets |
| topic | Materials Science |
| url | https://arxiv.org/abs/2510.03549 |