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

• Published in: Physical chemistry chemical physics : PCCP Vol. 14; no. 1; pp. 257 - 261
• Main Authors: Gao, Nan, Zheng, Wei Tao, Jiang, Qing
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 07.01.2012
• Subjects: Approximation; Bonding; Chemistry; Density; Density functional theory; Energy gaps (solid state); Exact sciences and technology; General and physical chemistry; Graphene; Halogens; Mathematical analysis; Theoretical study; Density functional method; Electronic structure; Functionalization; Screen; Local density approximation
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c1cp22719j

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. The structures and electronic properties of silicene adsorbed with the halogen elements are investigated using density functional theory calculations, and it is found that the band gaps change nonmonotonically as the periodic number of halogen element increases.