Interplay between metavalent bonds and dopant orbitals enables the design of SnTe thermoelectrics

This study investigates enhancing SnTe’s thermoelectric performance by manipulating electronic structures through metavalent bonding and specific doping. Researchers identified aluminum (Al) as an effective dopant due to its overlap with tellurium (Te) orbitals, boosting the local density of states (DOS) near the Fermi level. Combining this with antimony (Sb) doping to adjust carrier concentration and alloying with AgBiTe2, they achieved a high ZT value (1.15 between 300–873K) and reduced thermal conductivity. This approach could advance Pb-free thermoelectric materials for energy conversion applications.

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https://www.nature.com/articles/s41467-024-53599-2


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