کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8001024 | 1516276 | 2014 | 25 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural, electronic and optical properties of AgXY2(XÂ =Â Al, Ga, In and YÂ =Â S, Se, Te)
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Structural, electronic and optical properties of AgXY2(XÂ =Â Al, Ga, In and YÂ =Â S, Se, Te) Structural, electronic and optical properties of AgXY2(XÂ =Â Al, Ga, In and YÂ =Â S, Se, Te)](/preview/png/8001024.png)
چکیده انگلیسی
The structural, electronic and optical properties of the ternary semiconducting compounds AgXY2 (XÂ =Â Al, Ga, In and YÂ =Â S, Se, Te) in Heusler and chalcopyrite crystal phases have been investigated using the density functional theory (DFT) based on the full potential linear augmented plane wave (FP-LAPW) method. The calculated lattice constant and band gap values for AgXY2 in chalcopyrite phase are in good agreement with the available experimental data. Band structure calculations are performed using modified Becke-Johnson (mBJ) method which match closely with experimental data and yield better band gaps rather than those obtained by using generalized gradient approximation (GGA) and Engel-Vosko generalized gradient approximation (EV-GGA). Decrease in band gap is observed by changing cations X and Y from the top to bottom of periodic table. Chemical bonding trends are predicted through charge density plots and quantified by Bader's analysis. Optical properties reveal that these compounds are suitable candidates for optoelectronic devices in the visible and ultraviolet (UV) regions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 617, 25 December 2014, Pages 575-583
Journal: Journal of Alloys and Compounds - Volume 617, 25 December 2014, Pages 575-583
نویسندگان
Saeed Ullah, Haleem Ud Din, G. Murtaza, T. Ouahrani, R. Khenata, Naeemullah Naeemullah, S. Bin Omran,