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Unlocking the thermoelectric potential of the Ca14AlSb11 structure type.


ABSTRACT: Yb14MnSb11 and Yb14MgSb11 are among the best p-type high-temperature (>1200 K) thermoelectric materials, yet other compounds of this Ca14AlSb11 structure type have not matched their stability and efficiency. First-principles computations show that the features in the electronic structures that have been identified to lead to high thermoelectric performances are present in Yb14ZnSb11, which has been presumed to be a poor thermoelectric material. We show that the previously reported low power factor of Yb14ZnSb11 is not intrinsic and is due to the presence of a Yb9Zn4+xSb9 impurity uniquely present in the Zn system. Phase-pure Yb14ZnSb11 synthesized through a route avoiding the impurity formation reveals its exceptional high-temperature thermoelectric properties, reaching a peak zT of 1.2 at 1175 K. Beyond Yb14ZnSb11, the favorable band structure features for thermoelectric performance are universal among the Ca14AlSb11 structure type, opening the possibility for high-performance thermoelectric materials.

SUBMITTER: Justl AP 

PROVIDER: S-EPMC9451163 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature

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Unlocking the thermoelectric potential of the Ca<sub>14</sub>AlSb<sub>11</sub> structure type.

Justl Andrew P AP   Ricci Francesco F   Pike Andrew A   Cerretti Giacomo G   Bux Sabah K SK   Hautier Geoffroy G   Kauzlarich Susan M SM  

Science advances 20220907 36


Yb<sub>14</sub>MnSb<sub>11</sub> and Yb<sub>14</sub>MgSb<sub>11</sub> are among the best p-type high-temperature (>1200 K) thermoelectric materials, yet other compounds of this Ca<sub>14</sub>AlSb<sub>11</sub> structure type have not matched their stability and efficiency. First-principles computations show that the features in the electronic structures that have been identified to lead to high thermoelectric performances are present in Yb<sub>14</sub>ZnSb<sub>11</sub>, which has been presumed t  ...[more]

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