ID | 66904 |
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Yue, Qiang
Graduate School of Natural Science and Technology, Okayama University
Yokoya, Takayoshi
Research Institute for Interdisciplinary Science, Okayama University
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Muraoka, Yuji
Research Institute for Interdisciplinary Science, Okayama University
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Abstract | Based on first-principles molecular dynamics (FPMD) simulations combined with a liquid quenching method, we study the effects of boron doping at 0 %, 2 %, 4 %, 6 % on the properties of tetrahedral amorphous carbon (ta-C) with an initial density of 3.0 g/cm3. The results of bond structures and internal stress show the promotion of graphitization with increase in the concentration of boron doping. In addition, simulation of electronic states reveals that the Fermi level shifts to valence band and the intensity of density of electronic states near Fermi level increases with the boron concentration increasing. A covalent bond formation between carbon and boron atoms is also shown by analyzing projected densities of electronic states (PDOS) and electron density distribution. The results of electronic state and bond formation strongly indicate that the boron-doped ta-C is like a p-type semiconductor. The present simulation results provide useful information for deeper understanding on the physical properties of boron-doped ta-C.
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Keywords | Boron-doped tetrahedral amorphous carbon
First-principles molecular dynamics
Liquid quenching method
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Note | © 2024 Elsevier B.V. This manuscript version is made available under the CC-BY-NC-ND 4.0 license https://creativecommons.org/licenses/by-nc-nd/4.0/
This fulltext file will be available in Feb. 2026.
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Published Date | 2024-03
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Publication Title |
Diamond and Related Materials
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Volume | volume143
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Publisher | Elsevier BV
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Start Page | 110894
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ISSN | 0925-9635
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Content Type |
Journal Article
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language |
English
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OAI-PMH Set |
岡山大学
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Copyright Holders | © 2024 Elsevier B.V.
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File Version | author
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DOI | |
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Related Url | isVersionOf https://doi.org/10.1016/j.diamond.2024.110894
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License | https://creativecommons.org/licenses/by-nc-nd/4.0/
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Funder Name |
Japan Society for the Promotion of Science
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助成番号 | JP21H01624
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