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240828s2024 xx |||||o 00| ||eng c |
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|a 10.1021/acs.langmuir.4c02310
|2 doi
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|a eng
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| 100 |
1 |
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|a Xu, Hang
|e verfasserin
|4 aut
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|a Nucleation Mechanism of Hexagonal Boron Nitride on Diamond (111) and Its Hydrogen-Terminated Surface
|b A DFT Study
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|c 2024
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|a Text
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|a ƒaComputermedien
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|a Date Revised 10.09.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Hexagonal boron nitride (h-BN) has attracted significant attention due to its exceptional properties. Among various substrates used for h-BN growth, diamond emerges as a more promising substrate due to its high-temperature resistance and superior electrical properties. To reveal the nucleation mechanism of h-BN on the diamond (111) surface and the impact of hydrogenation treatment on this process, we explored the adsorption, diffusion, nucleation morphologies, and predicted nucleation pathways in this process using first-principles calculations based on density functional theory (DFT). Our results indicate that N positioned above the first layer of C and B positioned above the second layer of C enhance the stability of BN clusters. During the growth of BN clusters, there is a geometric transformation from chain-like structures to honeycomb-like structures. The proportion of unhybridized sp2 atoms within BN clusters and geometric symmetry significantly influence h-BN growth. Moreover, computational findings also suggest that to enhance the nucleation rate of h-BN it is essential to inhibit the formation of zigzag chain structures by BN clusters during the early stages of nucleation on a clean diamond surface. Additionally, hydrogenation treatment decreases the binding affinity of B and N on the substrate, facilitating atomic diffusion, and has been identified as an effective approach to facilitate nucleation. Furthermore, hydrogen-terminated diamond acts as an electron donor in the system, which profoundly affects the morphology of growing h-BN and the characteristics of the h-BN/diamond heterostructures. These conclusions are important to understanding and optimizing h-BN growth on diamond and provide a theoretical basis of the construction and application of the h-BN/diamond heterostructure
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|a Journal Article
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|a Hu, Jiping
|e verfasserin
|4 aut
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|a Wang, Fang
|e verfasserin
|4 aut
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| 700 |
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|a Qu, Yipu
|e verfasserin
|4 aut
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| 700 |
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|a Liu, Yuhuai
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1985
|g 40(2024), 36 vom: 10. Sept., Seite 19146-19154
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnas
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| 773 |
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|g volume:40
|g year:2024
|g number:36
|g day:10
|g month:09
|g pages:19146-19154
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|u http://dx.doi.org/10.1021/acs.langmuir.4c02310
|3 Volltext
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