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Band Structure Engineering of Bi4O4SeCl2 for Thermoelectric Applications

Newnham, Jon A; Zhao, Tianqi; Gibson, Quinn D; Manning, Troy D; Zanella, Marco; Mariani, Elisabetta; Daniels, Luke M; ... Rosseinsky, Matthew J; + view all (2022) Band Structure Engineering of Bi4O4SeCl2 for Thermoelectric Applications. ACS Organic & Inorganic Au , 2 (5) pp. 405-414. 10.1021/acsorginorgau.2c00018. Green open access

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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.

Type: Article
Title: Band Structure Engineering of Bi4O4SeCl2 for Thermoelectric Applications
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acsorginorgau.2c00018
Publisher version: https://doi.org/10.1021/acsorginorgau.2c00018
Language: English
Additional information: This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Keywords: thermoelectric, electronic structure, doping, screening, multianion, disproportionate, Bi4O4SeCl2
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL
URI: https://discovery.ucl.ac.uk/id/eprint/10157708
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