Diverse Properties of Carbon-Substituted Silicenes
The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional materials, as it is clearly illustrated by carbon substitution in silicene. By the delicate VASP calculations and analyses, the multi-orbital hybridizatio...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2020-12-01
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| Series: | Frontiers in Physics |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fphy.2020.561350/full |
| _version_ | 1831688031752421376 |
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| author | Hai Duong Pham Hai Duong Pham Shih-Yang Lin Godfrey Gumbs Nguyen Duy Khanh Ming-Fa Lin |
| author_facet | Hai Duong Pham Hai Duong Pham Shih-Yang Lin Godfrey Gumbs Nguyen Duy Khanh Ming-Fa Lin |
| author_sort | Hai Duong Pham |
| collection | DOAJ |
| description | The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional materials, as it is clearly illustrated by carbon substitution in silicene. By the delicate VASP calculations and analyses, the multi-orbital hybridizations are thoroughly identified from the optimal honeycomb lattices, the atom-dominated energy spectra, the spatial charge density distributions, and the atom and orbital-decomposed van Hove singularities, being very sensitive to the concentration and arrangements of guest atoms. All the binary two-dimensional silicon-carbon compounds belong to the finite- or zero-gap semiconductors, corresponding to the thoroughly/strongly/slightly modified Dirac-cone structures near the Fermi level. Additionally, there are frequent π and σ band crossings, but less anti-crossing behaviors. Apparently, our results indicate the well-defined π and σ bondings. |
| first_indexed | 2024-12-20T09:09:14Z |
| format | Article |
| id | doaj.art-3142469643f642e89708e8be91ed6c92 |
| institution | Directory Open Access Journal |
| issn | 2296-424X |
| language | English |
| last_indexed | 2024-12-20T09:09:14Z |
| publishDate | 2020-12-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Physics |
| spelling | doaj.art-3142469643f642e89708e8be91ed6c922022-12-21T19:45:38ZengFrontiers Media S.A.Frontiers in Physics2296-424X2020-12-01810.3389/fphy.2020.561350561350Diverse Properties of Carbon-Substituted SilicenesHai Duong Pham0Hai Duong Pham1Shih-Yang Lin2Godfrey Gumbs3Nguyen Duy Khanh4Ming-Fa Lin5Department of Physics, National Cheng Kung University, Tainan, TaiwanCenter of General Studies, National Kaohsiung University of Science and Technology, Kaohsiung, TaiwanDepartment of Physics, National Cheng Kung University, Tainan, TaiwanDepartment of Physics and Astronomy, Hunter College of the City University of New York, New York, NY, United StatesAdvance Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, VietnamDepartment of Physics, National Cheng Kung University, Tainan, TaiwanThe theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional materials, as it is clearly illustrated by carbon substitution in silicene. By the delicate VASP calculations and analyses, the multi-orbital hybridizations are thoroughly identified from the optimal honeycomb lattices, the atom-dominated energy spectra, the spatial charge density distributions, and the atom and orbital-decomposed van Hove singularities, being very sensitive to the concentration and arrangements of guest atoms. All the binary two-dimensional silicon-carbon compounds belong to the finite- or zero-gap semiconductors, corresponding to the thoroughly/strongly/slightly modified Dirac-cone structures near the Fermi level. Additionally, there are frequent π and σ band crossings, but less anti-crossing behaviors. Apparently, our results indicate the well-defined π and σ bondings.https://www.frontiersin.org/articles/10.3389/fphy.2020.561350/fullbuckled structuresilicenesubstitutiongeometric structureelectronic properties |
| spellingShingle | Hai Duong Pham Hai Duong Pham Shih-Yang Lin Godfrey Gumbs Nguyen Duy Khanh Ming-Fa Lin Diverse Properties of Carbon-Substituted Silicenes Frontiers in Physics buckled structure silicene substitution geometric structure electronic properties |
| title | Diverse Properties of Carbon-Substituted Silicenes |
| title_full | Diverse Properties of Carbon-Substituted Silicenes |
| title_fullStr | Diverse Properties of Carbon-Substituted Silicenes |
| title_full_unstemmed | Diverse Properties of Carbon-Substituted Silicenes |
| title_short | Diverse Properties of Carbon-Substituted Silicenes |
| title_sort | diverse properties of carbon substituted silicenes |
| topic | buckled structure silicene substitution geometric structure electronic properties |
| url | https://www.frontiersin.org/articles/10.3389/fphy.2020.561350/full |
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