Investigation on the electrical and thermal properties of Cr-doped FeSe2 alloys

FeSe2 is a p-type semiconductor with a narrow band gap, which can be considered a potential thermoelectric material. Herin, the electrical and thermal properties of Cr-doped FeSe2, Fe1-xCrxSe2 (x = 0, 0.03, 0.06, and 0.09), polycrystalline alloys are investigated. All compositions show single-phase marcasite structures of FeSe2 with gradual decreases in lattice parameters with Cr doping x. With increasing x, the electrical conductivity gradually increases from 13 (x = 0) to 46 S/cm (x = 0.09), owing to a large increase in carrier concentration originated from the substitution of Cr2+ and Cr3+ at the Fe4+ site. However, the magnitude of Seebeck coefficient decreases considerably at 300 K, resulting in decrease in power factor. In addition, the density-of-state effective mass decreases significantly from 6.0 m0 to 1.04 m0. At 700 K, the decrease in Seebeck coefficient is less severe. Although the total and lattice thermal conductivity decrease at all temperatures owing to additional phonon scattering of the extrinsic Cr ions, a thermoelectric figure of merit, zT, generally decreases compared to that of the pristine sample due to power factor decrease at 300 K. Meanwhile, a slight increase of zT to 0.11 is observed for x = 0.06 at 700 K.