Lead-free quaternary chalcogenide NaZrCuS3 for efficient thermoelectric energy conversion: insights from first-principles and Boltzmann transport
A comprehensive first-principles investigation is performed to evaluate the thermoelectric potential of the lead-free quaternary chalcogenide NaZrCuS3 using density functional theory combined with semiclassical Boltzmann transport formalism. Structural and elastic analyses confirm that NaZrCuS3 crystallizes in a stable...