Abstract
Diamond-like chalcopyrites have gained superior attention in thermoelectrics due to their attractive thermal transportation. On the mark of exploring environmental-friendly thermoelectric (TE) materials, this work unveils the suitability of lenaite (AgFeS2) through first-principles calculations. Owing to the beneficial band features leading to favourable effective mass, AgFeS2 exhibits good electron transport characteristics. Concurrently, the ultra-low lattice thermal conductivity of 0.47 W m−1 K−1 is realized at 500 K; ascribed to the large Grüneisen parameter, moderate phonon velocity, and Debye temperature. The combinations of these transport properties yield significant figure of merit of 0.87 at 500 K for 1.39 × 1020 holes per cm3. This study not only emphasis the TE properties of lenaite but also facilitates to understand its fundamental properties, including structural, electron and phonon-related properties.
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