کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1865045 | 1037783 | 2012 | 4 صفحه PDF | دانلود رایگان |
Using density functional theory (DFT) with both the generalized gradient approximation (GGA) and hybrid functionals, we have investigated the structural, electronic and magnetic properties of a two-dimensional hydrogenated silicon-based material. The compounds, i.e. silicene, full- and half-hydrogenated silicene, are studied and their properties are compared. Our results suggest that silicene is a gapless semimetal. The coverage and arrangement of the absorbed hydrogen atoms on silicene influence significantly the characteristics of the resulting band structures, such as the direct/indirect band gaps or metallic/semiconducting features. Moreover, it is interesting to see that half-hydrogenated silicene with chair-like structure is shown to be a ferromagnetic semiconductor.
► Silicene, full- and half-hydrogenated silicene are studied.
► The adsorption of H markedly affects the electronic structure of silicene.
► Stability of hydrogenated silicene is primarily determined by the Si–Si bonding.
► Half-hydrogenation with chair-like configuration can induce ferromagnetism.
Journal: Physics Letters A - Volume 376, Issue 14, 5 March 2012, Pages 1230–1233