Electronic structure study on 2D hydrogenated Icosagens nitride nanosheets
| Autor: | Dolon Chapa Paul, Jerald V. Ramaclus, S. Marutheeswaran, S. Ramesh |
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| Rok vydání: | 2014 |
| Předmět: |
Materials science
Ionic bonding Nanotechnology Electronic structure Nitride Condensed Matter Physics Condensed Matter::Materials Science Crystallography chemistry.chemical_compound chemistry Boron nitride Density of states General Materials Science Density functional theory Electrical and Electronic Engineering Electronic band structure Mulliken population analysis |
| Zdroj: | Superlattices and Microstructures. 76:213-220 |
| ISSN: | 0749-6036 |
| Popis: | Metal nitride nanosheets has attracted remarkable importance in surface catalysis due to its characteristic ionic nature. In this paper, using density functional theory, we investigate geometric stability and electronic properties of hydrogenated Icosagen nitride nanosheets. Binding energy of the sheets reveals hydrogenation is providing more stability. Band structure of the hydrogenated sheets is found to be n-type semiconductor. Partial density of states shows metals (B, Al, Ga and In) and its hydrogens dominating in the Fermi region. Mulliken charge analysis indications that hydrogenated nanosheets are partially hydridic surface nature except boron nitride. |
| Databáze: | OpenAIRE |
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