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Diamane-like Films Based on Twisted G/BN Bilayers: DFT Modelling of Atomic Structures and Electronic Properties
Diamanes are unique 2D carbon materials that can be obtained by the adsorption of light atoms or molecular groups onto the surfaces of bilayer graphene. Modification of the parent bilayers, such as through twisting of the layers and the substitution of one of the layers with BN, leads to drastic cha...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10004773/ https://www.ncbi.nlm.nih.gov/pubmed/36903720 http://dx.doi.org/10.3390/nano13050841 |
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author | Demin, Victor A. Chernozatonskii, Leonid A. |
author_facet | Demin, Victor A. Chernozatonskii, Leonid A. |
author_sort | Demin, Victor A. |
collection | PubMed |
description | Diamanes are unique 2D carbon materials that can be obtained by the adsorption of light atoms or molecular groups onto the surfaces of bilayer graphene. Modification of the parent bilayers, such as through twisting of the layers and the substitution of one of the layers with BN, leads to drastic changes in the structure and properties of diamane-like materials. Here, we present the results of the DFT modelling of new stable diamane-like films based on twisted Moiré G/BN bilayers. The set of angles at which this structure becomes commensurate was found. We used two commensurate structures with twisted angles of θ = 10.9° and θ = 25.3° with the smallest period as the base for the formation of the diamane-like material. Previous theoretical investigations did not take into account the incommensurability of graphene and boron nitride monolayers when considering diamane-like films. The double-sided hydrogenation or fluorination of Moiré G/BN bilayers and the following interlayer covalent bonding led to the opening of a gap up to 3.1 eV, which was lower than the corresponding values of h-BN and c-BN. The considered G/BN diamane-like films offer great potential in the future for a variety of engineering applications. |
format | Online Article Text |
id | pubmed-10004773 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-100047732023-03-11 Diamane-like Films Based on Twisted G/BN Bilayers: DFT Modelling of Atomic Structures and Electronic Properties Demin, Victor A. Chernozatonskii, Leonid A. Nanomaterials (Basel) Article Diamanes are unique 2D carbon materials that can be obtained by the adsorption of light atoms or molecular groups onto the surfaces of bilayer graphene. Modification of the parent bilayers, such as through twisting of the layers and the substitution of one of the layers with BN, leads to drastic changes in the structure and properties of diamane-like materials. Here, we present the results of the DFT modelling of new stable diamane-like films based on twisted Moiré G/BN bilayers. The set of angles at which this structure becomes commensurate was found. We used two commensurate structures with twisted angles of θ = 10.9° and θ = 25.3° with the smallest period as the base for the formation of the diamane-like material. Previous theoretical investigations did not take into account the incommensurability of graphene and boron nitride monolayers when considering diamane-like films. The double-sided hydrogenation or fluorination of Moiré G/BN bilayers and the following interlayer covalent bonding led to the opening of a gap up to 3.1 eV, which was lower than the corresponding values of h-BN and c-BN. The considered G/BN diamane-like films offer great potential in the future for a variety of engineering applications. MDPI 2023-02-24 /pmc/articles/PMC10004773/ /pubmed/36903720 http://dx.doi.org/10.3390/nano13050841 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Demin, Victor A. Chernozatonskii, Leonid A. Diamane-like Films Based on Twisted G/BN Bilayers: DFT Modelling of Atomic Structures and Electronic Properties |
title | Diamane-like Films Based on Twisted G/BN Bilayers: DFT Modelling of Atomic Structures and Electronic Properties |
title_full | Diamane-like Films Based on Twisted G/BN Bilayers: DFT Modelling of Atomic Structures and Electronic Properties |
title_fullStr | Diamane-like Films Based on Twisted G/BN Bilayers: DFT Modelling of Atomic Structures and Electronic Properties |
title_full_unstemmed | Diamane-like Films Based on Twisted G/BN Bilayers: DFT Modelling of Atomic Structures and Electronic Properties |
title_short | Diamane-like Films Based on Twisted G/BN Bilayers: DFT Modelling of Atomic Structures and Electronic Properties |
title_sort | diamane-like films based on twisted g/bn bilayers: dft modelling of atomic structures and electronic properties |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10004773/ https://www.ncbi.nlm.nih.gov/pubmed/36903720 http://dx.doi.org/10.3390/nano13050841 |
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