Effects of Mono-Vacancies and Co-Vacancies of Nitrogen and Boron on the Energetics and Electronic Properties of Heterobilayer h-BN/graphene
A study is carried out which investigates the effects of the mono-vacancies of boron (VB) and nitrogen (VN) and the co-vacancies of nitrogen (N), and boron (B) on the energetics and the structural, electronic, and magnetic properties of an h-BN/graphene heterobilayer using first-principles calculati...
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MDPI AG
2022-09-01
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| Online Access: | https://www.mdpi.com/1996-1944/15/18/6369 |
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| author | Gladys Casiano Jiménez Juan David Morinson-Negrete Franklin Peniche Blanquicett César Ortega-López Miguel J. Espitia-Rico |
| author_facet | Gladys Casiano Jiménez Juan David Morinson-Negrete Franklin Peniche Blanquicett César Ortega-López Miguel J. Espitia-Rico |
| author_sort | Gladys Casiano Jiménez |
| collection | DOAJ |
| description | A study is carried out which investigates the effects of the mono-vacancies of boron (VB) and nitrogen (VN) and the co-vacancies of nitrogen (N), and boron (B) on the energetics and the structural, electronic, and magnetic properties of an h-BN/graphene heterobilayer using first-principles calculations within the framework of the density functional theory (DFT). The heterobilayer is modelled using the periodic slab scheme. In the present case, a 4 × 4-(h-BN) monolayer is coupled to a 4 × 4-graphene monolayer, with a mismatch of 1.40%. In this coupling, the surface of interest is the 4 × 4-(h-BN) monolayer; the 4 × 4-graphene only represents the substrate that supports the 4 × 4-(h-BN) monolayer. From the calculations of the energy of formation of the 4 × 4-(h-BN)/4 × 4-graphene heterobilayer, with and without defects, it is established that, in both cases, the heterobilayers are energetically stable, from which it is inferred that these heterobilayers can be grown in the experiment. The formation of a mono-vacancy of boron (1 V<sub>B</sub>), a mono-vacancy of nitrogen (1 V<sub>N</sub>), and co-vacancies of boron and nitrogen (V<sub>BN</sub>) induce, on the structural level: (a) for 1 V<sub>B</sub>, a contraction n of the B-N bond lengths of ~2.46% and a slight change in the interfacial distance D (~0.096%) with respect to the heterobilayer free of defects (FD) are observed; (b) for 1 V<sub>N</sub>, a slight contraction of the B-N of bond lengths of ~0.67% and an approach between the h-BN monolayer and the graphene of ~3.83% with respect to the FD heterobilayer are observed; (c) for V<sub>BN</sub>, it can be seen that the N-N and B-B bond lengths (in the 1 V<sub>B</sub> and 1 V<sub>N</sub> regions, respectively) undergo an increase of ~2.00% and a decrease of ~3.83%, respectively. The calculations of the Löwdin charge for the FD heterobilayer and for those with defects (1 V<sub>B</sub>, 1 V<sub>N</sub>, and V<sub>BN</sub>) show that the inclusion of this type of defect induces significant changes in the Löwdin charge redistribution of the neighboring atoms of VB and VN, causing chemically active regions that could favor the interaction of the heterobilayer with external atoms and/or molecules. On the basis of an analysis of the densities of states and the band structures, it is established that the heterobilayer with 1 V<sub>B</sub> and V<sub>BN</sub> take on a half-metallic and magnetic behavior. Due to all of these properties, the FD heterobilayer and those with 1 V<sub>B</sub>, 1 V<sub>N</sub>, and V<sub>BN</sub> are candidates for possible adsorbent materials and possible materials that could be used for different spintronic applications. |
| first_indexed | 2024-03-09T23:17:32Z |
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| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-09T23:17:32Z |
| publishDate | 2022-09-01 |
| publisher | MDPI AG |
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| series | Materials |
| spelling | doaj.art-5bc18bc4b73942c0ba99c20fd6545ff62023-11-23T17:32:26ZengMDPI AGMaterials1996-19442022-09-011518636910.3390/ma15186369Effects of Mono-Vacancies and Co-Vacancies of Nitrogen and Boron on the Energetics and Electronic Properties of Heterobilayer h-BN/grapheneGladys Casiano Jiménez0Juan David Morinson-Negrete1Franklin Peniche Blanquicett2César Ortega-López3Miguel J. Espitia-Rico4Grupo Avanzado de Materiales y Sistemas Complejos GAMASCO, Universidad de Córdoba, Montería CP 230001, ColombiaGrupo Avanzado de Materiales y Sistemas Complejos GAMASCO, Universidad de Córdoba, Montería CP 230001, ColombiaGrupo Avanzado de Materiales y Sistemas Complejos GAMASCO, Universidad de Córdoba, Montería CP 230001, ColombiaGrupo Avanzado de Materiales y Sistemas Complejos GAMASCO, Universidad de Córdoba, Montería CP 230001, ColombiaGrupo GEFEM, Universidad Distrital Francisco José de Caldas, Bogotá CP 110111, ColombiaA study is carried out which investigates the effects of the mono-vacancies of boron (VB) and nitrogen (VN) and the co-vacancies of nitrogen (N), and boron (B) on the energetics and the structural, electronic, and magnetic properties of an h-BN/graphene heterobilayer using first-principles calculations within the framework of the density functional theory (DFT). The heterobilayer is modelled using the periodic slab scheme. In the present case, a 4 × 4-(h-BN) monolayer is coupled to a 4 × 4-graphene monolayer, with a mismatch of 1.40%. In this coupling, the surface of interest is the 4 × 4-(h-BN) monolayer; the 4 × 4-graphene only represents the substrate that supports the 4 × 4-(h-BN) monolayer. From the calculations of the energy of formation of the 4 × 4-(h-BN)/4 × 4-graphene heterobilayer, with and without defects, it is established that, in both cases, the heterobilayers are energetically stable, from which it is inferred that these heterobilayers can be grown in the experiment. The formation of a mono-vacancy of boron (1 V<sub>B</sub>), a mono-vacancy of nitrogen (1 V<sub>N</sub>), and co-vacancies of boron and nitrogen (V<sub>BN</sub>) induce, on the structural level: (a) for 1 V<sub>B</sub>, a contraction n of the B-N bond lengths of ~2.46% and a slight change in the interfacial distance D (~0.096%) with respect to the heterobilayer free of defects (FD) are observed; (b) for 1 V<sub>N</sub>, a slight contraction of the B-N of bond lengths of ~0.67% and an approach between the h-BN monolayer and the graphene of ~3.83% with respect to the FD heterobilayer are observed; (c) for V<sub>BN</sub>, it can be seen that the N-N and B-B bond lengths (in the 1 V<sub>B</sub> and 1 V<sub>N</sub> regions, respectively) undergo an increase of ~2.00% and a decrease of ~3.83%, respectively. The calculations of the Löwdin charge for the FD heterobilayer and for those with defects (1 V<sub>B</sub>, 1 V<sub>N</sub>, and V<sub>BN</sub>) show that the inclusion of this type of defect induces significant changes in the Löwdin charge redistribution of the neighboring atoms of VB and VN, causing chemically active regions that could favor the interaction of the heterobilayer with external atoms and/or molecules. On the basis of an analysis of the densities of states and the band structures, it is established that the heterobilayer with 1 V<sub>B</sub> and V<sub>BN</sub> take on a half-metallic and magnetic behavior. Due to all of these properties, the FD heterobilayer and those with 1 V<sub>B</sub>, 1 V<sub>N</sub>, and V<sub>BN</sub> are candidates for possible adsorbent materials and possible materials that could be used for different spintronic applications.https://www.mdpi.com/1996-1944/15/18/6369h-BN/graphene heterobilayerLöwdin chargemagnetic metalDFT |
| spellingShingle | Gladys Casiano Jiménez Juan David Morinson-Negrete Franklin Peniche Blanquicett César Ortega-López Miguel J. Espitia-Rico Effects of Mono-Vacancies and Co-Vacancies of Nitrogen and Boron on the Energetics and Electronic Properties of Heterobilayer h-BN/graphene Materials h-BN/graphene heterobilayer Löwdin charge magnetic metal DFT |
| title | Effects of Mono-Vacancies and Co-Vacancies of Nitrogen and Boron on the Energetics and Electronic Properties of Heterobilayer h-BN/graphene |
| title_full | Effects of Mono-Vacancies and Co-Vacancies of Nitrogen and Boron on the Energetics and Electronic Properties of Heterobilayer h-BN/graphene |
| title_fullStr | Effects of Mono-Vacancies and Co-Vacancies of Nitrogen and Boron on the Energetics and Electronic Properties of Heterobilayer h-BN/graphene |
| title_full_unstemmed | Effects of Mono-Vacancies and Co-Vacancies of Nitrogen and Boron on the Energetics and Electronic Properties of Heterobilayer h-BN/graphene |
| title_short | Effects of Mono-Vacancies and Co-Vacancies of Nitrogen and Boron on the Energetics and Electronic Properties of Heterobilayer h-BN/graphene |
| title_sort | effects of mono vacancies and co vacancies of nitrogen and boron on the energetics and electronic properties of heterobilayer h bn graphene |
| topic | h-BN/graphene heterobilayer Löwdin charge magnetic metal DFT |
| url | https://www.mdpi.com/1996-1944/15/18/6369 |
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