Small Transition Metal Cluster Adsorbed on Graphene and Graphene Nanoribbons: A Density Functional Based Tight Binding Molecular Dynamics Study
The systemic study of the electronic properties of different transition metals (TMs-Sc, Ti, Fe, Co, Ni, Zn, Ag and Au) adsorbed in the surface of graphene was done with the aid of self-consistent charge density functional based tight binding method. Results show that the Silver metal adsorbed in the...
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| Main Authors: | , , |
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| Format: | text |
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Archīum Ateneo
2018
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| Online Access: | https://archium.ateneo.edu/physics-faculty-pubs/108 https://www.sciencedirect.com/science/article/abs/pii/S1566119918304968?via%3Dihub |
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| Institution: | Ateneo De Manila University |
| Summary: | The systemic study of the electronic properties of different transition metals (TMs-Sc, Ti, Fe, Co, Ni, Zn, Ag and Au) adsorbed in the surface of graphene was done with the aid of self-consistent charge density functional based tight binding method. Results show that the Silver metal adsorbed in the surface of graphene can open its gapless bandstructure. In addition, a single-gated field effect transistor based on Ag-adsorbed on zigzag graphene nanoribbon (zGNR) can act as a potential semiconductor for modern electronic applications. An important feature is that the Ag does not break the structure of zGNR on adsorption. Further, the resulting Ag/zGNR energy band gap is inversely proportional on the dimer lines across its width as predicted by tight-binding calculations. |
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