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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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
EDP Sciences
2025-01-01
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| Series: | E3S Web of Conferences |
| Subjects: | |
| Online Access: | https://www.e3s-conferences.org/articles/e3sconf/pdf/2025/19/e3sconf_icsget2025_01006.pdf |
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| Summary: | 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. |
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| ISSN: | 2267-1242 |