کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5450514 | 1513060 | 2017 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of structural, electronic and elastic properties of CdSe1âxSx semiconductor
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی انرژی
انرژی های تجدید پذیر، توسعه پایدار و محیط زیست
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چکیده انگلیسی
In this work plane wave pseudo-potential method was used to study the structural, electronic, and elastic properties of zinc-blende CdSe1âxSx semiconductor alloys using local density approximation (LDA). The ground-state properties are resolute for the bulk materials CdS, CdSe, and their alloys. Very small deviation of the lattice constant from Vegard's law was observed for CdSe1âxSx alloys at different concentrations but a little larger deviation of the bulk modulus from linear concentration dependence (LCD) was observed for considered alloy with downward bowing. We have also explored the effect of Sulfur composition on electronic properties using LDA and LDA+U. It was observed that by applying LDA+U method band gap for CdSe1âxSx enhanced to experimental value. Elastic constants such as C11, C12, C44, Young Modulus, and Shear Modulus are also calculated and it is observed that CdSe1âxSx compound is ductile in nature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solar Energy - Volume 158, December 2017, Pages 63-70
Journal: Solar Energy - Volume 158, December 2017, Pages 63-70
نویسندگان
Muhammad Zafar, M. Shakil, Shabbir Ahmed, Muhammad Raza-ur-rehman Hashmi, M.A. Choudhary, Naeem-ur-Rehman Naeem-ur-Rehman,