期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 1, 页码 257-261出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp22719j
关键词
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资金
- National Key Basic Research, Development Program [2010CB631001]
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.
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