Issue 1, 2012

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

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

Article information

Article type
Paper
Submitted
25 Aug 2011
Accepted
11 Oct 2011
First published
14 Nov 2011

Phys. Chem. Chem. Phys., 2012,14, 257-261

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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