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
أکثر
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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