High-PerformanceThermoelectric Oxides Based on SpinelStructure
2020
High-performance
thermoelectric oxides could offer a great energy
solution for integrated and embedded applications in sensing and electronics
industries. Oxides, however, often suffer from low Seebeck coefficient
when compared with other classes of thermoelectric materials. In search
of high-performance thermoelectric oxides, we present a comprehensive
density functional investigation, based on GGA+U formalism,
surveying the 3d and 4d transition-metal-containing ferrites of the
spinel structure. Consequently, we predict MnFe2O4 and RhFe2O4 have Seebeck coefficients of ∼±600
μV K–1 at near room temperature, achieved
by light hole and electron doping. Furthermore, CrFe2O4 and MoFe2O4 have even higher ambient
Seebeck coefficients at ∼±700 μV K–1. In the latter compounds, the Seebeck coefficient is approximately
a flat function of temperature up to ∼700 K, offering a tremendous
operational convenience. Additionally, MoFe2O4 doped with 1019 holes/cm3 has a calculated
thermoelectric power factor of 689.81 μW K–2 m–1 at 300 K and 455.67 μW K–2 m–1 at 600 K. The thermoelectric properties predicted
here can bring these thermoelectric oxides to applications at lower
temperatures traditionally fulfilled by more toxic and otherwise burdensome
materials.
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