First-principles electron-phonon coupling calculations predict zT up to 1.53 at 900 K in 20 nm nanostructured LiZnAs and 1.0 in ScAgC under momentum relaxation time approximation.
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LiZnAs and ScAgC show direct bandgaps of 1.5 eV and 1.0 eV, high absorption coefficients, and SLME efficiencies of 32% and 31% at 0.4 μm thickness, positioning them as candidates for single-junction thin-film photovoltaics.
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Significant first-principles electron-phonon coupling effects in the LiZnAs and ScAgC half-Heusler thermoelectrics
First-principles electron-phonon coupling calculations predict zT up to 1.53 at 900 K in 20 nm nanostructured LiZnAs and 1.0 in ScAgC under momentum relaxation time approximation.