کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5488739 | 1399582 | 2017 | 32 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles calculations of electronic and optical properties of Fe1âxZnxS2 and Zn1âxMgxO alloys
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First-principles calculations of electronic and optical properties of Fe1âxZnxS2 and Zn1âxMgxO alloys First-principles calculations of electronic and optical properties of Fe1âxZnxS2 and Zn1âxMgxO alloys](/preview/png/5488739.png)
چکیده انگلیسی
Electronic properties of Fe1âxZnxS2 and Zn1âxMgxO alloys are performed by using full potential linearized augmented plane wave method (FP-LAPW). Band gap energies have been calculated by using concomitantly LDA with Tran Blaha modified Becke-Johnson (TB-mBJ) potentials. The corrected positions related to valence band maximum (VBM) and conduction band minimum (CBM) have been evaluated by many-body perturbation theory in GW approximation. The electron affinities of these alloys are determined by knowledge the exact position of CBM from the fit of total density of states (TDOS). In the case of 0Â at % of (Zn, Mg) alloyed elements, pyrite FeS2 and wurtzite ZnO, respectively, exhibit positive electron affinities of 3.34Â eV and 4.34Â eV, which are in close with experimental measurements. As for optical properties, the absorption coefficient spectra and refraction index variations are performed from momentum matrix elements and interpreted via the projected density of states. The studied alloys show significant responses in visible range and a blue shift in connection with increasing the alloyed elements.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Current Applied Physics - Volume 17, Issue 9, September 2017, Pages 1169-1180
Journal: Current Applied Physics - Volume 17, Issue 9, September 2017, Pages 1169-1180
نویسندگان
Nouredine Ouarab, Messaoud Boumaour,