Modeling 2D Arrangements of Graphene Nanoribbons
In the last two decades, interest in graphene has grown extensively due to its extraordinary properties and potential for various applications such as sensing and communication. However, graphene is intrinsically a semimetal with a zero bandgap, which considerably delays its use where a suitable ban...
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| Language: | English |
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MDPI AG
2023-02-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/13/2/311 |
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| author | Talia Tene Marco Guevara Nataly Bonilla García Myrian Borja Cristian Vacacela Gomez |
| author_facet | Talia Tene Marco Guevara Nataly Bonilla García Myrian Borja Cristian Vacacela Gomez |
| author_sort | Talia Tene |
| collection | DOAJ |
| description | In the last two decades, interest in graphene has grown extensively due to its extraordinary properties and potential for various applications such as sensing and communication. However, graphene is intrinsically a semimetal with a zero bandgap, which considerably delays its use where a suitable bandgap is required. In this context, quasi-one-dimensional counterparts known as graphene nanoribbons (GNRs) have demonstrated sizeable bandgaps and versatile electronic properties, which make them promising candidates for photonic and plasmonic applications. While progress has recently been made toward the synthesis of GNRs, theoretical models to envisage their electronic and optical properties have been restricted to ab initio approaches, which are not feasible for wide systems because of the large number of atoms tangled. Here, we use a semi-analytical model based on Dirac cone approximation to show the adjustable electronic and plasmonic characteristics of wide and experimental GNRs, both freestanding and non-freestanding. This approach utilizes the group velocity of graphene, which is calculated using density functional computations (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi mathvariant="normal">v</mi></mrow><mrow><mi mathvariant="normal">F</mi></mrow></msub><mo>=</mo><mn>0.829</mn><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mn>6</mn></mrow></msup></mrow></semantics></math></inline-formula> m s<sup>−1</sup>), as the primary input. Importantly, our research reveals that at the terahertz level, the plasmon-momentum dispersion is highly responsive to changes by varying the ribbon width or charge carrier concentrations, the other involved parameters can be manipulated by setting values from experiments or more sophisticated predictions. In particular, this model can replicate the electronic properties of GNRs on Ge(001) and GNRs on Au(111). From the plasmonic side, the plasmon spectrum of graphene microribbon arrays of 4 μm wide on Si/SiO<sub>2</sub> and GNR arrays on Si are found in good agreement with experiments. The potential use of GNRs in sensing molecules such as chlorpyrifos-methyl is also discussed. Chlorpyrifos-methyl is chosen as the test molecule because it is a commonly used insecticide in agriculture, but its high toxicity to organisms and humans makes it a concern. It has been established that the plasmon resonances of all the studied GNRs occur at the same frequency as chlorpyrifos-methyl, which is 0.95 THz. Our findings can serve as a useful guide for future experiments. |
| first_indexed | 2024-03-11T08:57:32Z |
| format | Article |
| id | doaj.art-010073e16bda45bf9eb69236d8117fac |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-11T08:57:32Z |
| publishDate | 2023-02-01 |
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| spelling | doaj.art-010073e16bda45bf9eb69236d8117fac2023-11-16T19:56:28ZengMDPI AGCrystals2073-43522023-02-0113231110.3390/cryst13020311Modeling 2D Arrangements of Graphene NanoribbonsTalia Tene0Marco Guevara1Nataly Bonilla García2Myrian Borja3Cristian Vacacela Gomez4Department of Chemistry, Universidad Técnica Particular de Loja, Loja 110160, EcuadorFaculty of Mechanical Engineering, Escuela Superior Politécnica de Chimborazo (ESPOCH), Riobamba 060155, EcuadorEscuela Superior Politécnica de Chimborazo (ESPOCH), Riobamba 060155, EcuadorEscuela Superior Politécnica de Chimborazo (ESPOCH), Riobamba 060155, EcuadorINFN-Laboratori Nazionali di Frascati, Via E. Fermi 54, I-00044 Frascati, ItalyIn the last two decades, interest in graphene has grown extensively due to its extraordinary properties and potential for various applications such as sensing and communication. However, graphene is intrinsically a semimetal with a zero bandgap, which considerably delays its use where a suitable bandgap is required. In this context, quasi-one-dimensional counterparts known as graphene nanoribbons (GNRs) have demonstrated sizeable bandgaps and versatile electronic properties, which make them promising candidates for photonic and plasmonic applications. While progress has recently been made toward the synthesis of GNRs, theoretical models to envisage their electronic and optical properties have been restricted to ab initio approaches, which are not feasible for wide systems because of the large number of atoms tangled. Here, we use a semi-analytical model based on Dirac cone approximation to show the adjustable electronic and plasmonic characteristics of wide and experimental GNRs, both freestanding and non-freestanding. This approach utilizes the group velocity of graphene, which is calculated using density functional computations (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mrow><mi mathvariant="normal">v</mi></mrow><mrow><mi mathvariant="normal">F</mi></mrow></msub><mo>=</mo><mn>0.829</mn><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mn>6</mn></mrow></msup></mrow></semantics></math></inline-formula> m s<sup>−1</sup>), as the primary input. Importantly, our research reveals that at the terahertz level, the plasmon-momentum dispersion is highly responsive to changes by varying the ribbon width or charge carrier concentrations, the other involved parameters can be manipulated by setting values from experiments or more sophisticated predictions. In particular, this model can replicate the electronic properties of GNRs on Ge(001) and GNRs on Au(111). From the plasmonic side, the plasmon spectrum of graphene microribbon arrays of 4 μm wide on Si/SiO<sub>2</sub> and GNR arrays on Si are found in good agreement with experiments. The potential use of GNRs in sensing molecules such as chlorpyrifos-methyl is also discussed. Chlorpyrifos-methyl is chosen as the test molecule because it is a commonly used insecticide in agriculture, but its high toxicity to organisms and humans makes it a concern. It has been established that the plasmon resonances of all the studied GNRs occur at the same frequency as chlorpyrifos-methyl, which is 0.95 THz. Our findings can serve as a useful guide for future experiments.https://www.mdpi.com/2073-4352/13/2/311graphene nanoribbonsDFTsemi-analytical frameworkTHz |
| spellingShingle | Talia Tene Marco Guevara Nataly Bonilla García Myrian Borja Cristian Vacacela Gomez Modeling 2D Arrangements of Graphene Nanoribbons Crystals graphene nanoribbons DFT semi-analytical framework THz |
| title | Modeling 2D Arrangements of Graphene Nanoribbons |
| title_full | Modeling 2D Arrangements of Graphene Nanoribbons |
| title_fullStr | Modeling 2D Arrangements of Graphene Nanoribbons |
| title_full_unstemmed | Modeling 2D Arrangements of Graphene Nanoribbons |
| title_short | Modeling 2D Arrangements of Graphene Nanoribbons |
| title_sort | modeling 2d arrangements of graphene nanoribbons |
| topic | graphene nanoribbons DFT semi-analytical framework THz |
| url | https://www.mdpi.com/2073-4352/13/2/311 |
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