期刊
APPLIED SURFACE SCIENCE
卷 291, 期 -, 页码 104-108出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2013.09.032
关键词
Graphene physics; Si/Ge 2D lattices; Adatom chemisorption; Electronic functionalization; DFT
类别
资金
- European Project within the Future and Emerging Technologies (FET) program of the European Commission under FET [2D-NANOLATTICES, 270749]
- KULeuven Research Funds [GOA/13/011]
This study presents first-principles results on the electronic functionalization of silicene and germanene monolayers by means of chemisorption of adatom species H, Li, F, Sc, Ti, V. Three general adatom-monolayer configurations are considered, each having its distinct effect on the electronic structure, yielding metallic or semiconducting dispersions depending on the adatom species and configuration. The induced bandgap is a (in)direct F gap ranging from 0.2 to 2.3 eV for both silicene and germanene. In general the alternating configuration was found to be the most energetically stable. The boatlike and chairlike conformers are degenerate with the former having anisotropic effective carrier masses. The top configuration leads to the planar monolayer and predominately to a gapped dispersion. The hollow configuration with V adatoms retains the Dirac cone, but with strong orbital planar hybridization at the Fermi level. We also observe a planar surface state the Fermi level for the latter systems. (C) 2013 Elsevier B.V. All rights reserved.
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