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Journal of Optoelectronical Nanostructures، جلد ۶، شماره ۳، صفحات ۹۳-۱۱۶
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عنوان فارسی |
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چکیده فارسی مقاله |
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کلیدواژههای فارسی مقاله |
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عنوان انگلیسی |
Electronic, Optical, and Thermoelectric Properties of BaFe2-xZnxAs2(x=0,1,2)orthorhombic Polymorphs: DFT Study |
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چکیده انگلیسی مقاله |
Based on the calculations of density functional theoryand Generalized Gradient approximation (GGA),mechanical, electronic, optical and thermoelectricproperti BaFe2-xZnxAs2 (x=0,1,2) have been investigatedin orthorhombic phase. For all three BaFe2-xZnxAs2(x=0,1,2), the energy curves have an equilibrium point interms of their volume. For x=1 and x=2, the bonds takeon an ionic shape. Electronic calculations show that byapplying the modified Becke-Johonsom (mBJ)approximation, the x=2 compound is converted to a ptypesemiconductor with a gap of 0.11 eV. However,magnetic behavior can be seen for the other twoimpurities. At x=2, the band structure illustrates a directgap. Optical diagrams display that the parts of thedielectric function exhibit strong metallic behavior forimpurities x=0, 1, and also an optical gap can be detected.Moreover, the Seebeck coefficient provides that a goodstability is observed in its behavior at room temperatureonwards to reach the saturation limit of 200 μvK-1.Additionally, the figure of merit reaches a saturation limitin the range of 0.6 to 0.7 at this temperature range. |
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کلیدواژههای انگلیسی مقاله |
BaZn2As2, DFT, Thermoelectric properties |
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نویسندگان مقاله |
Tahereh Niazkar | Department of Physics, Shiraz Branch, Islamic Azad University, Shiraz, Iran
Gholamabbas Shams | Department of Physics, Shiraz Branch, Islamic Azad University, Shiraz, Iran
Zahra Soltani | Department of Physics, Shiraz Branch, Islamic Azad University, Shiraz, Iran
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نشانی اینترنتی |
http://jopn.miau.ac.ir/article_4982_2f73ef06ef6aa107b3f1434179f2d18e.pdf |
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زبان مقاله منتشر شده |
en |
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