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   Electronic, Optical, and Thermoelectric Properties of Bafe2-Xznxas2(X=0,1,2)Orthorhombic Polymorphs: Dft Study  
   
نویسنده Niazkar Tahereh ,Shams Gholamabbas ,Soltani Zahra
منبع Journal Of Optoelectronical Nanostructures - 2021 - دوره : 6 - شماره : 3 - صفحه:93 -116
چکیده    Based on the calculations of density functional theory and generalized gradient approximation (gga), mechanical, electronic, optical and thermoelectric properti bafe2-xznxas2 (x=0,1,2) have been investigated in orthorhombic phase. for all three bafe2-xznxas2 (x=0,1,2), the energy curves have an equilibrium point in terms of their volume. for x=1 and x=2, the bonds take on an ionic shape. electronic calculations show that by applying the modified becke-johonsom (mbj) approximation, the x=2 compound is converted to a ptype semiconductor with a gap of 0.11 ev. however, magnetic behavior can be seen for the other two impurities. at x=2, the band structure illustrates a direct gap. optical diagrams display that the parts of the dielectric function exhibit strong metallic behavior for impurities x=0, 1, and also an optical gap can be detected. moreover, the seebeck coefficient provides that a good stability is observed in its behavior at room temperature onwards to reach the saturation limit of 200 μvk-1. additionally, the figure of merit reaches a saturation limit in the range of 0.6 to 0.7 at this temperature range.
کلیدواژه Bafe2-Xznxas2 ,Dft ,Thermoelectric Properties
آدرس Islamic Azad University, Shiraz Branch, Department Of Physics, Iran, Islamic Azad University, Shiraz Branch, Department Of Physics, Iran, Islamic Azad University, Shiraz Branch, Department Of Physics, Iran
پست الکترونیکی zsoltany@yahoo.com
 
 

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