کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10714201 | 1025571 | 2012 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study on structural and electronic properties of AlNSix heterosheet
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Under generalized gradient approximation (GGA), the structural and electronic properties of AlN and Si sheets, hydrogen terminated AlN and Si nanoribbons with hexagonal morphology and 2, 4, 6 zigzag chains across the ribbon width and the hexagonally bonded heterosheets AlNSix (x=2, 4, and 6) consisting of hexagonal networks of AlN (h-AlN) strips and silicene sheets with zigzag shaped borders have been investigated using the first-principles projector-augmented wave (PAW) formalism within the density function theory (DFT) framework. The AlN sheet is an indirect semiconductor with a band gap of 2.56Â eV, while the Si sheet has a metallic character since the lowest unoccupied conduction band (LUCB) and the highest occupied valence band (HOVB) meet at one k point from Î to Z. In the semiconductor 6-ZAlNNR, for example, the states of LUCB and HOVB at zone boundary Z are edge states whose charges are localized at edge Al and N atoms, respectively. In metallic 6-ZSiNR, a flat edge state is formed at the Fermi level EF near the zone boundary Z because its charges are localized at edge Si atoms. The hybridizations between the edge states of h-AlN strips and silicene sheets result in the appearance of border states in the zigzag borders of heterosheets AlNSix whose charges are localized at two atoms of the borders with either bonding or antibonding Ï character.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 12, 15 June 2012, Pages 2301-2305
Journal: Physica B: Condensed Matter - Volume 407, Issue 12, 15 June 2012, Pages 2301-2305
نویسندگان
Jing Zhang, Jian-Min Zhang, Ke-Wei Xu,