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Band Structure Engineering of Bi4O4SeCl2 for Thermoelectric Applications.

ABSTRACT: The mixed anion material Bi4O4SeCl2 has an ultralow thermal conductivity of 0.1 W m-1 K-1 along its stacking axis (c axis) at room temperature, which makes it an ideal candidate for electronic band structure optimization via doping to improve its thermoelectric performance. Here, we design and realize an optimal doping strategy for Bi4O4SeCl2 from first principles and predict an enhancement in the density of states at the Fermi level of the material upon Sn and Ge doping. Experimental work realizes the as-predicted behavior in Bi4-x Sn x O4SeCl2 (x = 0.01) through the precise control of composition. Careful consideration of multiple accessible dopant sites and charge states allows for the effective computational screening of dopants for thermoelectric properties in Bi4O4SeCl2 and may be a suitable route for assessing other candidate materials.

SUBMITTER: Newnham JA 

PROVIDER: S-EPMC9542720 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature

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Band Structure Engineering of Bi<sub>4</sub>O<sub>4</sub>SeCl<sub>2</sub> for Thermoelectric Applications.

Newnham Jon A JA   Zhao Tianqi T   Gibson Quinn D QD   Manning Troy D TD   Zanella Marco M   Mariani Elisabetta E   Daniels Luke M LM   Alaria Jonathan J   Claridge John B JB   Corà Furio F   Rosseinsky Matthew J MJ  

ACS organic & inorganic Au 20220714 5

The mixed anion material Bi<sub>4</sub>O<sub>4</sub>SeCl<sub>2</sub> has an ultralow thermal conductivity of 0.1 W m<sup>-1</sup> K<sup>-1</sup> along its stacking axis (<i>c</i> axis) at room temperature, which makes it an ideal candidate for electronic band structure optimization via doping to improve its thermoelectric performance. Here, we design and realize an optimal doping strategy for Bi<sub>4</sub>O<sub>4</sub>SeCl<sub>2</sub> from first principles and predict an enhancement in the dens  ...[more]

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