First-principles investigation of bilayer fluorographene

Details First-principles investigation of bilayer fluorographene First-principles investigation of bilayer fluorographene

2011-09-19

arxiv.org/abs/1109.4050v3

Physics

Condensed Matter

Materials Science

6 pages, 5 figures

Scientific paper

Ab initio calculations within the density-functional theory formalism were performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously investigated graphane, bilayer graphane and fluorographene. Bilayer fluorographene is found to be a much more stable material than bilayer graphane. Its electronic band structure is similar to monolayer fluorographene but its electronic band gap is significantly larger (with about 1 eV). We also calculate the effective masses around the {\Gamma}- point for fluorographene and bilayer fluorographene and found that they are isotropic, in contrast to earlier reports. Furthermore, it is found that bilayer fluorographene is almost as strong as graphene, as their 2D Young's moduli both equal approximately 300 N/m.

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