Prediction of Co and Ru nanocluster morphology on 2D MoS2 from interaction energies
Layered materials, such as MoS2, have a wide range of potential applications due to the properties of a single layer, which often differ from the bulk material. They are of particular interest as ultrathin diffusion barriers in semiconductor device interconnects and as supports for low-dimensional m...
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| Format: | Article |
| Language: | English |
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Beilstein-Institut
2021-07-01
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| Series: | Beilstein Journal of Nanotechnology |
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| Online Access: | https://doi.org/10.3762/bjnano.12.56 |
| _version_ | 1819132639333842944 |
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| author | Cara-Lena Nies Michael Nolan |
| author_facet | Cara-Lena Nies Michael Nolan |
| author_sort | Cara-Lena Nies |
| collection | DOAJ |
| description | Layered materials, such as MoS2, have a wide range of potential applications due to the properties of a single layer, which often differ from the bulk material. They are of particular interest as ultrathin diffusion barriers in semiconductor device interconnects and as supports for low-dimensional metal catalysts. Understanding the interaction between metals and the MoS2 monolayer is of great importance when selecting systems for specific applications. In previous studies the focus has been largely on the strength of the interaction between a single atom or a nanoparticle of a range of metals, which has created a significant knowledge gap in understanding thin film nucleation on 2D materials. In this paper, we present a density functional theory (DFT) study of the adsorption of small Co and Ru structures, with up to four atoms, on a monolayer of MoS2. We explore how the metal–substrate and metal–metal interactions contribute to the stability of metal clusters on MoS2, and how these interactions change in the presence of a sulfur vacancy, to develop insight to allow for a prediction of thin film morphology. The strength of interaction between the metals and MoS2 is in the order Co > Ru. The competition between metal–substrate and metal–metal interaction allows us to conclude that 2D structures should be preferred for Co on MoS2, while Ru prefers 3D structures on MoS2. However, the presence of a sulfur vacancy decreases the metal–metal interaction, indicating that with controlled surface modification 2D Ru structures could be achieved. Based on this understanding, we propose Co on MoS2 as a suitable candidate for advanced interconnects, while Ru on MoS2 is more suited to catalysis applications. |
| first_indexed | 2024-12-22T09:34:36Z |
| format | Article |
| id | doaj.art-e8e3de0ad54c4f2da18fa373907b0ea7 |
| institution | Directory Open Access Journal |
| issn | 2190-4286 |
| language | English |
| last_indexed | 2024-12-22T09:34:36Z |
| publishDate | 2021-07-01 |
| publisher | Beilstein-Institut |
| record_format | Article |
| series | Beilstein Journal of Nanotechnology |
| spelling | doaj.art-e8e3de0ad54c4f2da18fa373907b0ea72022-12-21T18:30:52ZengBeilstein-InstitutBeilstein Journal of Nanotechnology2190-42862021-07-0112170472410.3762/bjnano.12.562190-4286-12-56Prediction of Co and Ru nanocluster morphology on 2D MoS2 from interaction energiesCara-Lena Nies0Michael Nolan1Tyndall National Institute, University College Cork, Lee Maltings, Dyke Parade, Cork, T12 R5CP, IrelandTyndall National Institute, University College Cork, Lee Maltings, Dyke Parade, Cork, T12 R5CP, IrelandLayered materials, such as MoS2, have a wide range of potential applications due to the properties of a single layer, which often differ from the bulk material. They are of particular interest as ultrathin diffusion barriers in semiconductor device interconnects and as supports for low-dimensional metal catalysts. Understanding the interaction between metals and the MoS2 monolayer is of great importance when selecting systems for specific applications. In previous studies the focus has been largely on the strength of the interaction between a single atom or a nanoparticle of a range of metals, which has created a significant knowledge gap in understanding thin film nucleation on 2D materials. In this paper, we present a density functional theory (DFT) study of the adsorption of small Co and Ru structures, with up to four atoms, on a monolayer of MoS2. We explore how the metal–substrate and metal–metal interactions contribute to the stability of metal clusters on MoS2, and how these interactions change in the presence of a sulfur vacancy, to develop insight to allow for a prediction of thin film morphology. The strength of interaction between the metals and MoS2 is in the order Co > Ru. The competition between metal–substrate and metal–metal interaction allows us to conclude that 2D structures should be preferred for Co on MoS2, while Ru prefers 3D structures on MoS2. However, the presence of a sulfur vacancy decreases the metal–metal interaction, indicating that with controlled surface modification 2D Ru structures could be achieved. Based on this understanding, we propose Co on MoS2 as a suitable candidate for advanced interconnects, while Ru on MoS2 is more suited to catalysis applications.https://doi.org/10.3762/bjnano.12.56cobalt (co)2d materialsmolybdenum disulfide (mos2)ruthenium (ru)thin film nucleation |
| spellingShingle | Cara-Lena Nies Michael Nolan Prediction of Co and Ru nanocluster morphology on 2D MoS2 from interaction energies Beilstein Journal of Nanotechnology cobalt (co) 2d materials molybdenum disulfide (mos2) ruthenium (ru) thin film nucleation |
| title | Prediction of Co and Ru nanocluster morphology on 2D MoS2 from interaction energies |
| title_full | Prediction of Co and Ru nanocluster morphology on 2D MoS2 from interaction energies |
| title_fullStr | Prediction of Co and Ru nanocluster morphology on 2D MoS2 from interaction energies |
| title_full_unstemmed | Prediction of Co and Ru nanocluster morphology on 2D MoS2 from interaction energies |
| title_short | Prediction of Co and Ru nanocluster morphology on 2D MoS2 from interaction energies |
| title_sort | prediction of co and ru nanocluster morphology on 2d mos2 from interaction energies |
| topic | cobalt (co) 2d materials molybdenum disulfide (mos2) ruthenium (ru) thin film nucleation |
| url | https://doi.org/10.3762/bjnano.12.56 |
| work_keys_str_mv | AT caralenanies predictionofcoandrunanoclustermorphologyon2dmos2frominteractionenergies AT michaelnolan predictionofcoandrunanoclustermorphologyon2dmos2frominteractionenergies |