کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10670173 | 1008853 | 2011 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation of atomic structure and electronic properties of Ca/Si(110)-(2Â ÃÂ 1) reconstruction
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فناوری نانو (نانو تکنولوژی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We have presented first-principles total-energy calculations for the adsorption of Ca metals onto a Si(110) surface. The density functional method was employed within its local density approximation to study the atomic and electronic properties of the Ca/Si(110) structure. We considered the (1Â ÃÂ 1) and (2Â ÃÂ 1) structural models for Ca coverages of 0.5 monolayer (ML) and 0.25Â ML, respectively. Our total-energy calculations indicate that the (1Â ÃÂ 1) phase is not expected to occur. It was found that Ca adatoms are adsorbed on top of the surface and form a bridge with the uppermost Si atoms. The Ca/Si(110)-(2Â ÃÂ 1) produces a semiconducting surface band structure with a direct band gap that is slightly smaller than that of the clean surface. One filled and two empty surface states were observed in the gap; these empty surface states originate from the uppermost Si dangling bond states and the Ca 4Â s states. It is found that the Ca-Si bonds have an ionic nature and complete charge being transferred from Ca to the surface Si atoms. Finally, the key structural parameters of the equilibrium geometry are detailed and compared with the available results for metal-adsorbed Si(110) surface, Ca/Si(001), and Ca/Si(111) structures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Thin Solid Films - Volume 519, Issue 16, 1 June 2011, Pages 5467-5472
Journal: Thin Solid Films - Volume 519, Issue 16, 1 June 2011, Pages 5467-5472
نویسندگان
A.Z. AlZahrani,