Graphenyldiene: A new sp2-graphene-like nanosheet
The race and the discovery of novel two-dimensional (2D) carbon-based materials have been intensified because many are suitable for energy storage systems, thermoelectric devices, and catalysis applications. Therefore, this study introduces to the scientific community a novel 2D nanosheet named grap...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2024-03-01
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| Series: | Carbon Trends |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667056924000026 |
| _version_ | 1797260303186001920 |
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| author | José A.S. Laranjeira Nicolas F. Martins Pablo A. Denis Julio R. Sambrano |
| author_facet | José A.S. Laranjeira Nicolas F. Martins Pablo A. Denis Julio R. Sambrano |
| author_sort | José A.S. Laranjeira |
| collection | DOAJ |
| description | The race and the discovery of novel two-dimensional (2D) carbon-based materials have been intensified because many are suitable for energy storage systems, thermoelectric devices, and catalysis applications. Therefore, this study introduces to the scientific community a novel 2D nanosheet named graphenyldiene (GPD), which is formed by arranging cyclobutadiene and bi-phenyl groups to create a monolayer with octadecagonal, hexagonal and tetragonal rings. The cohesive energy of GPD is only 1.37 and 0.65 eV/atom higher than graphene and biphenylene, respectively. Molecular dynamics simulations confirmed its structural and thermal stability. The GPD monolayer remains stable, with no significant deformations at around 1000 K, and the disintegration of the geometry occurs only at a temperature of 1500 K, which is characterized by the formation of an amorphous graphdiyne. The GPD electronic structure shows a direct band gap transition, 1.26 eV, at the Γ point. GPD is a promising alternative to electronic devices due to its carrier mobility of around 103.cm2/V.s. Also, the GPD satisfies the Born-Huang criterion for mechanical stability with elastic constants C11 = 157.62 N/m, C12 = 53.66 N/m and C66 = 51.98 N/m. The Bader's topological analysis indicated that all bonds have strong shared shell characteristics. Finally, the vibrational analysis identified 54 modes, where 21 are Raman active, with A1g and E2g modes dominating the spectrum at 1347, 1685 and 1697 cm−1. |
| first_indexed | 2024-03-08T11:53:41Z |
| format | Article |
| id | doaj.art-cefd508ab1b94ab78ff0d8820265a071 |
| institution | Directory Open Access Journal |
| issn | 2667-0569 |
| language | English |
| last_indexed | 2024-04-24T23:23:11Z |
| publishDate | 2024-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Carbon Trends |
| spelling | doaj.art-cefd508ab1b94ab78ff0d8820265a0712024-03-16T05:09:50ZengElsevierCarbon Trends2667-05692024-03-0114100321Graphenyldiene: A new sp2-graphene-like nanosheetJosé A.S. Laranjeira0Nicolas F. Martins1Pablo A. Denis2Julio R. Sambrano3Modeling and Molecular Simulation Group, São Paulo State University, Bauru, SP, BrazilModeling and Molecular Simulation Group, São Paulo State University, Bauru, SP, BrazilComputational Nanotechnology, DETEMA, Facultad de Química, UDELAR, CC 1157, 11800 Montevideo, UruguayModeling and Molecular Simulation Group, São Paulo State University, Bauru, SP, Brazil; Corresponding author.The race and the discovery of novel two-dimensional (2D) carbon-based materials have been intensified because many are suitable for energy storage systems, thermoelectric devices, and catalysis applications. Therefore, this study introduces to the scientific community a novel 2D nanosheet named graphenyldiene (GPD), which is formed by arranging cyclobutadiene and bi-phenyl groups to create a monolayer with octadecagonal, hexagonal and tetragonal rings. The cohesive energy of GPD is only 1.37 and 0.65 eV/atom higher than graphene and biphenylene, respectively. Molecular dynamics simulations confirmed its structural and thermal stability. The GPD monolayer remains stable, with no significant deformations at around 1000 K, and the disintegration of the geometry occurs only at a temperature of 1500 K, which is characterized by the formation of an amorphous graphdiyne. The GPD electronic structure shows a direct band gap transition, 1.26 eV, at the Γ point. GPD is a promising alternative to electronic devices due to its carrier mobility of around 103.cm2/V.s. Also, the GPD satisfies the Born-Huang criterion for mechanical stability with elastic constants C11 = 157.62 N/m, C12 = 53.66 N/m and C66 = 51.98 N/m. The Bader's topological analysis indicated that all bonds have strong shared shell characteristics. Finally, the vibrational analysis identified 54 modes, where 21 are Raman active, with A1g and E2g modes dominating the spectrum at 1347, 1685 and 1697 cm−1.http://www.sciencedirect.com/science/article/pii/S2667056924000026GrapheneCarbon allotropeBiphenyldieneBiphenyleneGraphenyldiene |
| spellingShingle | José A.S. Laranjeira Nicolas F. Martins Pablo A. Denis Julio R. Sambrano Graphenyldiene: A new sp2-graphene-like nanosheet Carbon Trends Graphene Carbon allotrope Biphenyldiene Biphenylene Graphenyldiene |
| title | Graphenyldiene: A new sp2-graphene-like nanosheet |
| title_full | Graphenyldiene: A new sp2-graphene-like nanosheet |
| title_fullStr | Graphenyldiene: A new sp2-graphene-like nanosheet |
| title_full_unstemmed | Graphenyldiene: A new sp2-graphene-like nanosheet |
| title_short | Graphenyldiene: A new sp2-graphene-like nanosheet |
| title_sort | graphenyldiene a new sp2 graphene like nanosheet |
| topic | Graphene Carbon allotrope Biphenyldiene Biphenylene Graphenyldiene |
| url | http://www.sciencedirect.com/science/article/pii/S2667056924000026 |
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