Electronic, Optical, and Thermoelectric Properties of BaFe2-xZnxAs2(x=0,1,2)orthorhombic Polymorphs: DFT Study

Subject Areas : Journal of Optoelectronical Nanostructures

Tahereh Niazkar ¹ , Gholamabbas Shams ² , zahra soltani ³

1 - Department of Physics, Shiraz Branch, Islamic Azad University, Shiraz, Iran
2 - Department of Physics, Shiraz Branch, Islamic Azad University, Shiraz, Iran
3 - Department of Physics, Shiraz Branch, Islamic Azad University, Shiraz, Iran

Received: 2021-09-12 Accepted : 2021-08-26 Published : 2021-08-01

Keywords: DFT, BaZn2As2, Thermoelectric properties,

Abstract :

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.

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