کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1560665 1513914 2014 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The study of the P doped silicene nanoribbons with first-principles
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
The study of the P doped silicene nanoribbons with first-principles
چکیده انگلیسی


• P atom preferentially substitutes at the edge site of both ASiNRs and ZSiNRs.
• Pristine ASiNRs and ZSiNRs are non-magnetic semiconductor.
• P-doped ASiNRs at edge site are FM semiconductor.
• P-doped ASiNRs in inner sites are non-magnetic metal.
• P-doped ZSiNRs at various sites are FM semiconductor.

The effects of a single phosphorus doping on the electronic and magnetic properties of the silicene nanoribbons (SiNRs) with both armchair edge (ASiNRs) and zigzag edge (ZSiNRs) have been studied using the first-principles projector-augmented wave potential within the density function theory framework. We analyze the formation energies, electronic band structures, charge densities and magnetic properties of the two edge shaped SiNRs with doping sites ranging from edge to center. We found that phosphorus atom preferentially substitutes at the edges of both ASiNRs and ZSiNRs. Although the pristine ASiNRs and ZSiNRs are non-magnetic semiconductor, the ASiNRs with P doping at edge site change into ferromagnetic (FM) semiconductor due to the spin splitting induced by the impurity, while the ASiNRs with P doping in inner sites change into non-magnetic metal because of the appearance of a half-filled impurity band across the Fermi level. When a P atom is doped in ZSiNRs, an antiferromagnetic (AFM) to FM transition is happened due to spin suppression at doped edge.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 95, December 2014, Pages 429–434
نویسندگان
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