کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7921237 | 1511747 | 2018 | 24 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Silicene adsorption on the bismuth-passivated Si(111)3Ã3 surface: A first-principles study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
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چکیده انگلیسی
Freestanding silicene has been predicted to possess graphene-like electronic structures with a Dirac cone; however, the gapless nature of silicene limits its applications in silicon-based electronics. On the other hand, it is also important to find a substrate that can support silicene, which keeps the required features thereof. Here, based on the first-principles calculations, we show that an α-phase bismuth-passivated Si surface, i.e., Si(111)3Ã3âBi, is semiconducting with a band-gap greater than 0.75â¯eV which could then be an appropriate surface to support silicene. For the adsorption of silicene on the passivated Si surface, silicene/Si(111)3Ã3âBi, three adsorption sites of silicene, i.e., the hollow site (H-site) and the two top sites (TL-site and TH-site), are discussed. Silicene absorbed on the H-site can open a band gap (0.174â¯eV) for the silicene layer, and the Dirac cone of silicene disappeared. For the TL-site model, a semiconducting character of the system with a very small band gap (31â¯meV) is found. For the silicene on the TH-site, the interaction between the silicene layer and the passivated Si(111) surface is very weak, suggesting that such a Bi-passivated surface Si(111)3Ã3âBi can support silicene, meanwhile, keeping the main features of silicene thereof. The present study suggests that a Bi-passivated Si(111) surface could be used to support silicene and open a small band gap at the silicene layer.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 216, 1 September 2018, Pages 8-13
Journal: Materials Chemistry and Physics - Volume 216, 1 September 2018, Pages 8-13
نویسندگان
Y.X. Xu, X.R. Cao, L.H. Xu, F. Zheng, S.Q. Wu, Z.Z. Zhu,