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Electronic structure study on 2D hydrogenated Icosagens nitride nanosheets

Publication Type : Journal Article

Publisher : Superlattice. Microst

Source : Superlattice. Microst. 73, (2014) 213

Url :

Campus : Mysuru

Department : Chemistry

Year : 2014

Abstract : 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.

Cite this Research Publication : S.Ramesh, S. Marutheeswaran, J. V. Ramaclus, Dolon Chapa Paul “Electronic structure study on 2D hydrogenated Icosagens nitride nanosheets” Superlattice. Microst. 73, (2014) 213

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