Abstract
The effect of high pressure on the structural, optoelectronic and thermoelectric properties of FeSb2 have been studied by using PBE- GGA and TB-mBJ plus spin-orbit (SO) coupling potentials. In graphs of the electronic band structure of FeSb2, the band gap size decreases with increasing pressure except in two pressure ranges 3.7–6.6 GPa and 9.7–14.3 GPa. As a new achievement, change of the band gap values for FeSb2 can result from a length change of the Fe–Sb bond with increasing pressure. The plasmon energy of 22.15 eV was calculated at 19.1 GPa. The highest Seebeck coefficients for the n and p-type FeSb2 were −450 μV/K at 360 K and 348 μV/K at 471 K, respectively. Obtained thermoelectric figure of merit (ZT) for the n and p-type FeSb2 were 0.90 and 0.79, respectively.
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