Electronic structure study on 2D hydrogenated Icosagens nitride nanosheets

Ramesh S.; Marutheeswaran S.; Ramaclus J.V.; Paul D.C.

Keywords: Band structure; Density of states; Hydridic surface; Nanosheet; Semiconductor

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. (C) 2014 Elsevier Ltd. All rights reserved.

Más información

Título según WOS: Electronic structure study on 2D hydrogenated Icosagens nitride nanosheets
Título según SCOPUS: Electronic structure study on 2D hydrogenated Icosagens nitride nanosheets
Título de la Revista: SUPERLATTICES AND MICROSTRUCTURES
Volumen: 76
Editorial: ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
Fecha de publicación: 2014
Página de inicio: 213
Página final: 220
Idioma: English
DOI:

10.1016/j.spmi.2014.09.034

Notas: ISI, SCOPUS