Abstract
An effective route towards commercializing thermoelectric devices is to explore materials with high conversion efficiency. This study investigates the thermoelectric properties of ZnIn2Te4 with the combination of first-principles calculations, Boltzmann transport theory and the modified Debye Callaway model. This vacancy-ordered defect chalcopyrite shows a direct band gap of 1.37 eV, obtained by mBJ functional with spin orbit coupling. The positive phonon dispersion curves ensure the thermodynamical stability of the material. Moreover, strong acoustic-optical coupling, Grüneisen parameter, and moderate phonon group velocity yielded the low lattice thermal conductivity (kL) of 1.46 W m−1 K−1 at 900 K. Owing to this low kL, the optimum thermoelectric figure of merit of 0.90 and 0.98 is obtained for p and n-type ZnIn2Te4. These findings will open the way for the experimentalists to attempt for its experimental realization.
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