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Issue 1, 2012
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Density functional theory calculations for two-dimensional silicene with halogen functionalization

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Abstract

The electronic structures and band gaps of silicene (the Si analogue of graphene) adsorbed with halogen elements are studied using the density functional theory based screened exchange local density approximation method. It is found that the band gaps of silicene adsorbed with F, Cl, Br and I have a nonmonotonic change as the periodic number of the halogen elements increases. This is attributed to the transfer of contributions to band gaps from Si–Si bonding to Si–halogen bonding.

Graphical abstract: Density functional theory calculations for two-dimensional silicene with halogen functionalization

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Publication details

The article was received on 25 Aug 2011, accepted on 11 Oct 2011 and first published on 14 Nov 2011


Article type: Paper
DOI: 10.1039/C1CP22719J
Citation: Phys. Chem. Chem. Phys., 2012,14, 257-261
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    Density functional theory calculations for two-dimensional silicene with halogen functionalization

    N. Gao, W. T. Zheng and Q. Jiang, Phys. Chem. Chem. Phys., 2012, 14, 257
    DOI: 10.1039/C1CP22719J

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