New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel
The decoration of hexagonal boron graphdiyne (BGDY) layers with Ni atoms has been investigated by density functional calculations. For one, two, and three Ni atoms per hexagon, the BGDY structure is approximately maintained. Decoration with six Ni atoms per hexagon leads to the formation of a novel,...
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MDPI AG
2024-10-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/14/21/1706 |
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| author | Estefanía Germán María J. López Julio A. Alonso |
| author_facet | Estefanía Germán María J. López Julio A. Alonso |
| author_sort | Estefanía Germán |
| collection | DOAJ |
| description | The decoration of hexagonal boron graphdiyne (BGDY) layers with Ni atoms has been investigated by density functional calculations. For one, two, and three Ni atoms per hexagon, the BGDY structure is approximately maintained. Decoration with six Ni atoms per hexagon leads to the formation of a novel, very stable two-dimensional material in which the hexagonal structure of BGDY is substantially distorted. The Ni-doped materials have a semiconductor character, and the electronic band gap width can be tailored by varying the amount of adsorbed Ni. BGDY-2Ni, BGDY-3Ni, and BGDY-6Ni have electronic band gaps promising for infrared detectors. This work shows that computer simulation helps to discover new materials by the functionalization of layered carbon materials with metal atoms. |
| format | Article |
| id | doaj-art-06c472f0ae484ca1a3d3538a489b60dc |
| institution | OA Journals |
| issn | 2079-4991 |
| language | English |
| publishDate | 2024-10-01 |
| publisher | MDPI AG |
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| series | Nanomaterials |
| spelling | doaj-art-06c472f0ae484ca1a3d3538a489b60dc2025-08-20T02:14:23ZengMDPI AGNanomaterials2079-49912024-10-011421170610.3390/nano14211706New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with NickelEstefanía Germán0María J. López1Julio A. Alonso2Departamento de Física Teórica, Atómica y Optica, University of Valladolid, 47011 Valladolid, SpainDepartamento de Física Teórica, Atómica y Optica, University of Valladolid, 47011 Valladolid, SpainDepartamento de Física Teórica, Atómica y Optica, University of Valladolid, 47011 Valladolid, SpainThe decoration of hexagonal boron graphdiyne (BGDY) layers with Ni atoms has been investigated by density functional calculations. For one, two, and three Ni atoms per hexagon, the BGDY structure is approximately maintained. Decoration with six Ni atoms per hexagon leads to the formation of a novel, very stable two-dimensional material in which the hexagonal structure of BGDY is substantially distorted. The Ni-doped materials have a semiconductor character, and the electronic band gap width can be tailored by varying the amount of adsorbed Ni. BGDY-2Ni, BGDY-3Ni, and BGDY-6Ni have electronic band gaps promising for infrared detectors. This work shows that computer simulation helps to discover new materials by the functionalization of layered carbon materials with metal atoms.https://www.mdpi.com/2079-4991/14/21/1706DFTelectronic structurenickelcarbon-based materialssemiconductor |
| spellingShingle | Estefanía Germán María J. López Julio A. Alonso New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel Nanomaterials DFT electronic structure nickel carbon-based materials semiconductor |
| title | New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel |
| title_full | New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel |
| title_fullStr | New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel |
| title_full_unstemmed | New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel |
| title_short | New Two-Dimensional Materials Obtained by Functionalization of Boron Graphdiyne Layers with Nickel |
| title_sort | new two dimensional materials obtained by functionalization of boron graphdiyne layers with nickel |
| topic | DFT electronic structure nickel carbon-based materials semiconductor |
| url | https://www.mdpi.com/2079-4991/14/21/1706 |
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