کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5353586 | 1503673 | 2014 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles electronic functionalization of silicene and germanene by adatom chemisorption
ترجمه فارسی عنوان
اولویت کارکرد الکترونیک سیلیسن و ژرمن توسط شیمی درمانی آدامات
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
چکیده انگلیسی
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 Î gap ranging from 0.2 to 2.3Â 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 291, 1 February 2014, Pages 104-108
Journal: Applied Surface Science - Volume 291, 1 February 2014, Pages 104-108
نویسندگان
B. van den Broek, M. Houssa, E. Scalise, G. Pourtois, V.V. Afanas'ev, A. Stesmans,