کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1561090 | 1513926 | 2014 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural and optoelectronic properties of PbSxSe1âx, PbSxTe1âx and PbSexTe1âx via first-principles calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Using first-principle technique of full-potential linearized augmented plane-wave method, we have studied the structural, electronic and optical properties of PbSxSe1âx, PbSxTe1âx and PbSexTe1âx ternary alloys. For exchange-correlation potential the generalized gradient approximation (GGA) has been used. Lattice constants, bulk moduli, charge densities, density of states and band structures of parent binary compounds and their ternary alloys in the rocksalt structure are presented. The results reveal that the incorporation of 'S' and 'Se' atoms in PbSe, and PbTe reduces the band gaps. The bonding nature is studied via electron charge density plots. Absorption coefficient, optical conductivity and reflectivity are also discussed to exploit the interaction of these materials to photons in varied frequencies.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 83, 15 February 2014, Pages 496-503
Journal: Computational Materials Science - Volume 83, 15 February 2014, Pages 496-503
نویسندگان
Naeemullah Naeemullah, G. Murtaza, R. Khenata, N. Hassan, S. Naeem, M.N. Khalid, S. Bin Omran,