Abstract
Experimentally studied F-43m structured Li2ZnGe ternary germanide is investigated theoretically by evaluating the electronic structure, thermodynamic stability and thermoelectric efficiency using the full-potential method. The calculated lattice parameter and structural characterization agree well with the experimental results. The thermoelectric properties are calculated within the temperature range of 0–1200 K. The computed value of figure of merit is 0.40 at 1200 K and Seebeck coefficient is 150 μV/K specifying n-type nature. The electrical conductivity is high mainly due to high carrier mobility, while total thermal conductivity is moderate due to low lattice thermal conductivity. The estimated figure of merit projects it as a potential thermoelectric material for high temperature power generation.
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