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DC Field | Value | Language |
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dc.citation.number | 2 | - |
dc.citation.startPage | 268 | - |
dc.citation.title | NANOMATERIALS | - |
dc.citation.volume | 9 | - |
dc.contributor.author | Lee, Ji Hye | - |
dc.contributor.author | Kwon, Sung Hyun | - |
dc.contributor.author | Kwon, Soonchul | - |
dc.contributor.author | Cho, Min | - |
dc.contributor.author | Kim, Kwang Ho | - |
dc.contributor.author | Han, Tae Hee | - |
dc.contributor.author | Lee, Seung Geol | - |
dc.date.accessioned | 2024-03-20T11:35:12Z | - |
dc.date.available | 2024-03-20T11:35:12Z | - |
dc.date.created | 2024-03-20 | - |
dc.date.issued | 2019-02 | - |
dc.description.abstract | We calculated the band structures of a variety of N- and S-doped graphenes in order to understand the effects of the N and S dopants on the graphene electronic structure using density functional theory (DFT). Band-structure analysis revealed energy band upshifting above the Fermi level compared to pristine graphene following doping with three nitrogen atoms around a mono-vacancy defect, which corresponds to p-type nature. On the other hand, the energy bands were increasingly shifted downward below the Fermi level with increasing numbers of S atoms in N/S-co-doped graphene, which results in n-type behavior. Hence, modulating the structure of graphene through N- and S-doping schemes results in the switching of "p-type" to "n-type" behavior with increasing S concentration. Mulliken population analysis indicates that the N atom doped near a mono-vacancy is negatively charged due to its higher electronegativity compared to C, whereas the S atom doped near a mono-vacancy is positively charged due to its similar electronegativity to C and its additional valence electrons. As a result, doping with N and S significantly influences the unique electronic properties of graphene. Due to their tunable band-structure properties, the resulting Nand S-doped graphenes can be used in energy and electronic-device applications. In conclusion, we expect that doping with N and S will lead to new pathways for tailoring and enhancing the electronic properties of graphene at the atomic level. | - |
dc.identifier.bibliographicCitation | NANOMATERIALS, v.9, no.2, pp.268 | - |
dc.identifier.doi | 10.3390/nano9020268 | - |
dc.identifier.issn | 2079-4991 | - |
dc.identifier.scopusid | 2-s2.0-85066486325 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/81715 | - |
dc.identifier.wosid | 000460806700137 | - |
dc.language | 영어 | - |
dc.publisher | MDPI | - |
dc.title | Tunable Electronic Properties of Nitrogen and Sulfur Doped Graphene: Density Functional Theory Approach | - |
dc.type | Article | - |
dc.description.isOpenAccess | TRUE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied | - |
dc.relation.journalResearchArea | Chemistry; Science & Technology - Other Topics; Materials Science; Physics | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | co-doping | - |
dc.subject.keywordAuthor | graphene | - |
dc.subject.keywordAuthor | electronic structure | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordAuthor | tunable electronics | - |
dc.subject.keywordPlus | PERFORMANCE ANODE MATERIALS | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | LI-ION | - |
dc.subject.keywordPlus | FUEL-CELLS | - |
dc.subject.keywordPlus | CARBON | - |
dc.subject.keywordPlus | ELECTROCATALYST | - |
dc.subject.keywordPlus | ADSORPTION | - |
dc.subject.keywordPlus | SUPERCAPACITORS | - |
dc.subject.keywordPlus | NANORIBBONS | - |
dc.subject.keywordPlus | PHOSPHORUS | - |
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