Exploring the Impact of Hydrogen Interstitial on Structural, Energetic, and Electronic Characteristics within a Carbon Monovacancy
We discover a unique structural-modified-diamond which exhibits similar symmetry and band gap energy to that of the pure diamond. We study a complex carbon-vacancy-hydrogen in the diamond using the density-functional-theory method. The defective models are created by adding H-interstitial (Hi, where...
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| Language: | English |
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EDP Sciences
2025-01-01
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| Series: | E3S Web of Conferences |
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| Online Access: | https://www.e3s-conferences.org/articles/e3sconf/pdf/2025/19/e3sconf_icsget2025_01006.pdf |
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| author | Karki Bhishma Tanna Ashish R. Muruga Perumal K. |
| author_facet | Karki Bhishma Tanna Ashish R. Muruga Perumal K. |
| author_sort | Karki Bhishma |
| collection | DOAJ |
| description | We discover a unique structural-modified-diamond which exhibits similar symmetry and band gap energy to that of the pure diamond. We study a complex carbon-vacancy-hydrogen in the diamond using the density-functional-theory method. The defective models are created by adding H-interstitial (Hi, where i = 1, 2, 3, and 4) in the 3D diamond C- monovacancy. The result shows that carbon-vacancy-hydrogen defects significantly decreased the symmetry from Td to C2V. Likewise, the volumetric size of the systems are widening up to 48.70%, while the optimized band gap energies are narrowing. Additional states appeared in the C-monovacancy, H1-V, H2-V, and H3-V systems which further improved electron mobility. The Hi compensates for the C-monovacancy which further serves as a deep donor. Interestingly, H4-V exhibits similar symmetry and band gap energy to that of the pure diamond, but its volumetric size is 48.70% wider. |
| format | Article |
| id | doaj-art-7353a129cef44ddd9da2448dca73c1ee |
| institution | OA Journals |
| issn | 2267-1242 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | EDP Sciences |
| record_format | Article |
| series | E3S Web of Conferences |
| spelling | doaj-art-7353a129cef44ddd9da2448dca73c1ee2025-08-20T01:51:44ZengEDP SciencesE3S Web of Conferences2267-12422025-01-016190100610.1051/e3sconf/202561901006e3sconf_icsget2025_01006Exploring the Impact of Hydrogen Interstitial on Structural, Energetic, and Electronic Characteristics within a Carbon MonovacancyKarki Bhishma0Tanna Ashish R.1Muruga Perumal K.2Department of Physics, Tri-Chandra Multiple Campus, Tribhuvan UniversityDepartment of Physics, RK UniversityDepartment of EEE, Vardhaman College of EngineeringWe discover a unique structural-modified-diamond which exhibits similar symmetry and band gap energy to that of the pure diamond. We study a complex carbon-vacancy-hydrogen in the diamond using the density-functional-theory method. The defective models are created by adding H-interstitial (Hi, where i = 1, 2, 3, and 4) in the 3D diamond C- monovacancy. The result shows that carbon-vacancy-hydrogen defects significantly decreased the symmetry from Td to C2V. Likewise, the volumetric size of the systems are widening up to 48.70%, while the optimized band gap energies are narrowing. Additional states appeared in the C-monovacancy, H1-V, H2-V, and H3-V systems which further improved electron mobility. The Hi compensates for the C-monovacancy which further serves as a deep donor. Interestingly, H4-V exhibits similar symmetry and band gap energy to that of the pure diamond, but its volumetric size is 48.70% wider.https://www.e3s-conferences.org/articles/e3sconf/pdf/2025/19/e3sconf_icsget2025_01006.pdfc-monovacancyh-interstitialformation energyreaction coordinateband structure |
| spellingShingle | Karki Bhishma Tanna Ashish R. Muruga Perumal K. Exploring the Impact of Hydrogen Interstitial on Structural, Energetic, and Electronic Characteristics within a Carbon Monovacancy E3S Web of Conferences c-monovacancy h-interstitial formation energy reaction coordinate band structure |
| title | Exploring the Impact of Hydrogen Interstitial on Structural, Energetic, and Electronic Characteristics within a Carbon Monovacancy |
| title_full | Exploring the Impact of Hydrogen Interstitial on Structural, Energetic, and Electronic Characteristics within a Carbon Monovacancy |
| title_fullStr | Exploring the Impact of Hydrogen Interstitial on Structural, Energetic, and Electronic Characteristics within a Carbon Monovacancy |
| title_full_unstemmed | Exploring the Impact of Hydrogen Interstitial on Structural, Energetic, and Electronic Characteristics within a Carbon Monovacancy |
| title_short | Exploring the Impact of Hydrogen Interstitial on Structural, Energetic, and Electronic Characteristics within a Carbon Monovacancy |
| title_sort | exploring the impact of hydrogen interstitial on structural energetic and electronic characteristics within a carbon monovacancy |
| topic | c-monovacancy h-interstitial formation energy reaction coordinate band structure |
| url | https://www.e3s-conferences.org/articles/e3sconf/pdf/2025/19/e3sconf_icsget2025_01006.pdf |
| work_keys_str_mv | AT karkibhishma exploringtheimpactofhydrogeninterstitialonstructuralenergeticandelectroniccharacteristicswithinacarbonmonovacancy AT tannaashishr exploringtheimpactofhydrogeninterstitialonstructuralenergeticandelectroniccharacteristicswithinacarbonmonovacancy AT murugaperumalk exploringtheimpactofhydrogeninterstitialonstructuralenergeticandelectroniccharacteristicswithinacarbonmonovacancy |