کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
11029556 | 1646492 | 2018 | 27 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Results of physical bowing parameters of ZnSexTe1âx ternary semiconductor from ab initio study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Based on ab initio calculation, the structural, electronic and optical properties of ZnSexTe1âx ternary alloys have been studied using (FP-LAPW) approach. The calculations yielded a lattice parameter and bulk modulus that commonly agree well with experience when they are estimated within the Wu and Cohen-generalized gradient (WC-GGA) scheme. Besides, noticeable improvements in the prediction of electronic and optical properties were found by using the (WC-GGA) plus the modified Becke-Johnson potential parameterization. Strong nonlinear behavior characterizes the evolution of the band gap as a function of the Selenium atomic-composition increment. The positive optical bowing parameter is found in good agreement with the experience. Additionally, the topological analysis of the electronic localization domain indicates a delocalization of charges when the x-concentration to the Se atom is raised. We find that this delocalization is more related to optical properties evolution than to the widening of the energy gap.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Condensed Matter - Volume 17, December 2018, e00337
Journal: Computational Condensed Matter - Volume 17, December 2018, e00337
نویسندگان
Badr-eddine Nabil Brahmi, Tarik Ouahrani, Reda Mohammed Boufatah, Rania Boudefla, Smaine Bekhechi, Abdelkrim Elhasanaïne Merad,