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

Niazkar, Tahereh; Shams, Gholamabbas; Soltani, Zahra

doi:10.30495/jopn.2021.28945.1237

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

Document Type : Articles

Authors

Department of Physics, Shiraz Branch, Islamic Azad University, Shiraz, Iran

10.30495/jopn.2021.28945.1237

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.

Keywords

20.1001.1.24237361.2021.6.3.6.2

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