کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7956418 | 1513835 | 2018 | 15 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of novel III-V nitride alloys B1-xTlxN for optoelectronic applications
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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: Ab initio study of novel III-V nitride alloys B1-xTlxN for optoelectronic applications Ab initio study of novel III-V nitride alloys B1-xTlxN for optoelectronic applications](/preview/png/7956418.png)
چکیده انگلیسی
In this study, we propose the cubic B1-xTlxN ternary alloy as a promising infrared material. We used the full potential-linearized augmented plane wave (FP-LAPW) method within the Density Functional Theory (DFT) to predict the structural, electronic and optical properties of the B1-xTlxN ternary alloys. The structural properties such as the equilibrium lattice parameter, bulk modulus and its pressure derivative are investigated with the effect of the concentration variation of Tl atom, x (xâ¯=â¯0, 0.25, 0.50, 0.75, and 1). We note that, because of existence of heavy elements in our alloys, spin-orbit coupling (SOC) is incorporated for electronic and optical calculations in order test the effect of spin-orbit interaction on these properties. Our results show the direct nature of the energy band gap of the ternary B1-xTlxN alloy for all composition of Tl-substitution. Furthermore, investigation of the dielectric function and refractive index shows that our materials are active in infrared and visible energy regions. We found that the spin-orbit effects opens up a very small gap at concentrations x = (0.75 and 1), resulting in a nearly metallic behavior of its optical response (imaginary part of dielectric function).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Condensed Matter - Volume 16, September 2018, e00309
Journal: Computational Condensed Matter - Volume 16, September 2018, e00309
نویسندگان
M. Belabbas, O. Arbouche, M. Zemouli, Y. Benallou, M. Benchehima, M. Ameri,