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We present here the thermoelectric properties of olivine-type Fe2GeCh4 (Ch =S, Se and Te) using the linear augmented plane wave method based on firstprinciples density functional calculations. The calculated transport propertiesusing the semi-local Boltzmann transport equation reveal very high thermopowerfor both S and Se-based compounds compared to their Te counterparts. The mainreason for this high thermopower is the quasi-flat nature of the bands at thevalence and conduction band edges. The calculated thermopower of Fe2GeCh4 is ingood agreement with the experimental reports at room temperature, with thecarrier concentration around 1018-1019cm-3. All the investigated systems showan anisotropic nature in their electrical conductivity, resulting in a valueless than the order of 102 along the a-axis compared to the b- and c-axes.Among the studied compounds, Fe2GeS4 and Fe2GeSe4 emerge as promisingcandidates with good thermoelectric performance.

Predicted thermoelectric properties of olivine-type Fe2GeCh4 (Ch = S, Se and Te)