کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10639987 | 995863 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Predictive study of electronic properties of silicon-carbon alloys
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Predictive study of electronic properties of silicon-carbon alloys Predictive study of electronic properties of silicon-carbon alloys](/preview/png/10639987.png)
چکیده انگلیسی
We analyzed the atomic and electronic structures in relaxed Si1âyCy crystals using the local density approximation (LDA) as implemented within the full-potential linearized augmented plane wave (FP-LAPW) basis. The band gaps are compared with those calculated with nonlocal corrections for the exchange-correlation energy functional and those calculated by using a GW approach. For small concentrations of carbon, it is found that carbon-silicon alloys are semiconducting with a very small band gap. These results are consistent with earlier LDA calculations, which predicted that the band gap of carbon-silicon alloy at low carbon concentrations is smaller than that of pure silicon. The optical band gap bowing is found to be strongly composition dependent. Furthermore, we found that the SiC alloys are characterized by a strong competition between structural (volume deformation) and chemical (charge transfer) effects leading to a giant optical gap bowing.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Science and Engineering: B - Volume 122, Issue 2, 15 September 2005, Pages 145-151
Journal: Materials Science and Engineering: B - Volume 122, Issue 2, 15 September 2005, Pages 145-151
نویسندگان
A. Yakoubi, B. Bouhafs, M. Ferhat, P. Ruterana,