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
![عکس صفحه اول مقاله: Results of physical bowing parameters of ZnSexTe1âx ternary semiconductor from ab initio study Results of physical bowing parameters of ZnSexTe1âx ternary semiconductor from ab initio study](/preview/png/11029556.png)
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,