Atomic and electronic structures of the group-IV elements on Si(111)-(root 3x root 3) surface
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Dosyalar
Tarih
2008
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
IOP Publishing
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
We have examined the Si(111) surface with 1/3 monolayer of group-IV elements within the ab initio density functional theory. We have considered two possible threefoldcoordinated sites for the atom adsorption: (i) H3 site (this site is directly above a fourth-layer Si atom and (ii) T4 site (directly above a second-layer Si atom). For the atoms Ge, Sn, and Pb, the T4 position always gives the most stable configuration, comparing with the H3 site. The calculated energy difference between T4 and H3 for Pb, Ge, and Sn, is 0.32 eV, 0.59 eV, and 0.41 eV, respectively. We have also presented electronic band structure and orbital character of the surface states of the Sn/Si(111)-(? 3× ? 3) surface.
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Açıklama
*Çakmak, M. ( Aksaray, Yazar )
Anahtar Kelimeler
Total-Energy Calculations, Augmented-Wave Method, Noncontact Afm, Basıs-Set, Metals, Pb, Si(111)
Kaynak
Journal of Physics: Conference Series
WoS Q Değeri
N/A
Scopus Q Değeri
Cilt
100
Sayı
-
