Fajariah, Nurul and Fadlliyanai, Malika and Purnawati, Diki and Prayogi, Harmon and Nugraheni, Ari Dwi and Sholihun, Sholihun (2024) Structural, Energetic, and Electronic Properties of H-Interstitial in C-Monovacancy: A First-Principles Density Functional Theory. Trends in Sciences, 21 (6): 7657. ISSN 27740226
Structural, Energetic, and Electronic Properties of H-Interstitial inC-Monovacancy.pdf - Published Version
Restricted to Registered users only
Download (1MB) | Request a copy
Abstract
We discover a unique structural-modified diamond that 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 is 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 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. © 2024, Walailak University. All rights reserved.
Item Type: | Article |
---|---|
Additional Information: | Cited by: 0; All Open Access, Hybrid Gold Open Access |
Uncontrolled Keywords: | C-monovacancy, H-interstitial, Formation energy, Reaction coordinate, Band structure |
Subjects: | Q Science > QC Physics |
Divisions: | Faculty of Mathematics and Natural Sciences > Physics Department |
Depositing User: | Yulistiarini Kumaraningrum KUMARANINGRUM |
Date Deposited: | 22 Nov 2024 08:55 |
Last Modified: | 22 Nov 2024 08:55 |
URI: | https://ir.lib.ugm.ac.id/id/eprint/10632 |