Electronic-Structures Calculations of Calcium-Intercalated Bilayer Graphene: A First-Principle Study
In this study, electronic structure calculations of Ca-intercalated bilayer graphene are conducted using the density functional theory (DFT). We modeled two configurations by positioning calcium in the middle of the bilayer (M-site) and on top of the bilayer surface (T-site). Our results show that t...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Chemistry Department, Universitas Gadjah Mada, Indonesia
2022
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| Online Access: | https://repository.ugm.ac.id/278885/1/Hidayati_MIPA.pdf |
| _version_ | 1797037378532016128 |
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| author | Hidayati, Sri Santoso, Iman Yunitasari, Sefty Sholihun, Sholihun |
| author_facet | Hidayati, Sri Santoso, Iman Yunitasari, Sefty Sholihun, Sholihun |
| author_sort | Hidayati, Sri |
| collection | UGM |
| description | In this study, electronic structure calculations of Ca-intercalated bilayer graphene are conducted using the density functional theory (DFT). We modeled two configurations by positioning calcium in the middle of the bilayer (M-site) and on top of the bilayer surface (T-site). Our results show that the Dirac point is shifted below the fermi level. The approximated critical temperature is 7.9 K. We then calculated the electron transfer and formation energy for each system. We found that, for the M-site, the electron transfer increased as the Ca concentration increased, while the reverse occurred for T-site. The calculated formation energies were negative, meaning that all configurations were spontaneously created. In other words, the involved reactions were exothermic. |
| first_indexed | 2024-03-14T00:02:26Z |
| format | Article |
| id | oai:generic.eprints.org:278885 |
| institution | Universiti Gadjah Mada |
| language | English |
| last_indexed | 2024-03-14T00:02:26Z |
| publishDate | 2022 |
| publisher | Chemistry Department, Universitas Gadjah Mada, Indonesia |
| record_format | dspace |
| spelling | oai:generic.eprints.org:2788852023-10-18T05:50:33Z https://repository.ugm.ac.id/278885/ Electronic-Structures Calculations of Calcium-Intercalated Bilayer Graphene: A First-Principle Study Hidayati, Sri Santoso, Iman Yunitasari, Sefty Sholihun, Sholihun Mathematics and Applied Sciences In this study, electronic structure calculations of Ca-intercalated bilayer graphene are conducted using the density functional theory (DFT). We modeled two configurations by positioning calcium in the middle of the bilayer (M-site) and on top of the bilayer surface (T-site). Our results show that the Dirac point is shifted below the fermi level. The approximated critical temperature is 7.9 K. We then calculated the electron transfer and formation energy for each system. We found that, for the M-site, the electron transfer increased as the Ca concentration increased, while the reverse occurred for T-site. The calculated formation energies were negative, meaning that all configurations were spontaneously created. In other words, the involved reactions were exothermic. Chemistry Department, Universitas Gadjah Mada, Indonesia 2022-09-15 Article PeerReviewed application/pdf en https://repository.ugm.ac.id/278885/1/Hidayati_MIPA.pdf Hidayati, Sri and Santoso, Iman and Yunitasari, Sefty and Sholihun, Sholihun (2022) Electronic-Structures Calculations of Calcium-Intercalated Bilayer Graphene: A First-Principle Study. Indones. J. Chem., 22 (6). pp. 1605-1611. ISSN 2460-1578 https://jurnal.ugm.ac.id/ijc/article/view/75647 https://doi.org/10.22146/ijc.75647 |
| spellingShingle | Mathematics and Applied Sciences Hidayati, Sri Santoso, Iman Yunitasari, Sefty Sholihun, Sholihun Electronic-Structures Calculations of Calcium-Intercalated Bilayer Graphene: A First-Principle Study |
| title | Electronic-Structures Calculations of Calcium-Intercalated Bilayer Graphene: A First-Principle Study |
| title_full | Electronic-Structures Calculations of Calcium-Intercalated Bilayer Graphene: A First-Principle Study |
| title_fullStr | Electronic-Structures Calculations of Calcium-Intercalated Bilayer Graphene: A First-Principle Study |
| title_full_unstemmed | Electronic-Structures Calculations of Calcium-Intercalated Bilayer Graphene: A First-Principle Study |
| title_short | Electronic-Structures Calculations of Calcium-Intercalated Bilayer Graphene: A First-Principle Study |
| title_sort | electronic structures calculations of calcium intercalated bilayer graphene a first principle study |
| topic | Mathematics and Applied Sciences |
| url | https://repository.ugm.ac.id/278885/1/Hidayati_MIPA.pdf |
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