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The Electrochemical Society, Journal of The Electrochemical Society, 2(158), p. H107

DOI: 10.1149/1.3522774

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Electronic properties of silicene: insights from first-principles modeling

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The electronic properties of two-dimensional hexagonal silicon (silicene) are investigated using first-principles simulations. Though silicene is predicted to be a gapless semiconductor, due to the sp(2)-hybridization of the Si atoms, the weak overlapping between their 3 pz orbitals leads to a very reactive surface, resulting in a more energetically stable semiconducting surface upon the adsorption of foreign chemical species. It is predicted that silicene inserted into a graphite-like lattice, like ultrathin AlN stacks, preserves its sp(2)-hybridization, and hence its graphene-like electronic properties.