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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2409.07329 |
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| _version_ | 1866913497357484032 |
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| author | Cai, Haifang Duan, Zhiwen Galvao, Douglas S. Cai, Kun |
| author_facet | Cai, Haifang Duan, Zhiwen Galvao, Douglas S. Cai, Kun |
| contents | We proposed a new two-dimensional carbon material named 2-(111) planar T-carbon, which is obtained by slicing bulk T-carbon along its (111) crystallographic direction. 2-(111) planar T-carbon's optical and electrical properties can be engineered via surface decoration. Comparing the DFT phonon spectra of pristine and five decorated 2-(111) planar T-carbon obtained by first-principles calculations, we conclude that surface decoration presents a promising, effective, and feasible strategy to improve the structural stability of 2-(111) planar T-carbon. The calculated band structures and electronic properties show direct electronic band gap values between 0.17 eV (-O= decorated) and 2.21 eV (Hydrogenated). Chemical decoration also promises blue or red energy shifts in its optical properties. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_07329 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | A 2D T-carbon 2-(111) structure with tunable electric and optical properties via chemical decorations: a first-principles investigation Cai, Haifang Duan, Zhiwen Galvao, Douglas S. Cai, Kun Materials Science We proposed a new two-dimensional carbon material named 2-(111) planar T-carbon, which is obtained by slicing bulk T-carbon along its (111) crystallographic direction. 2-(111) planar T-carbon's optical and electrical properties can be engineered via surface decoration. Comparing the DFT phonon spectra of pristine and five decorated 2-(111) planar T-carbon obtained by first-principles calculations, we conclude that surface decoration presents a promising, effective, and feasible strategy to improve the structural stability of 2-(111) planar T-carbon. The calculated band structures and electronic properties show direct electronic band gap values between 0.17 eV (-O= decorated) and 2.21 eV (Hydrogenated). Chemical decoration also promises blue or red energy shifts in its optical properties. |
| title | A 2D T-carbon 2-(111) structure with tunable electric and optical properties via chemical decorations: a first-principles investigation |
| topic | Materials Science |
| url | https://arxiv.org/abs/2409.07329 |