Newnham, Jon A. 
ORCID: https://orcid.org/0000-0002-8408-7232
(2022)
Band Structure Engineering of Bi4O4SeCl2 for Thermoelectric Applications.
[Data Collection]
Description
The mixed anion material Bi4O4 SeCl2 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 Bi4O4 SeCl2 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−xSnxO4 SeCl2 (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 Bi4O 4SeCl 2 and may be a suitable route for assessing other candidate materials.
| Keywords: | thermoelectric, electronic structure, doping, screening, multianion, disproportionate, Bi4O 4 SeCl2 |
|---|---|
| Divisions: | Faculty of Science and Engineering > School of Physical Sciences > Chemistry |
| Depositing User: | Jon Newnham |
| Date Deposited: | 20 Jul 2022 11:50 |
| Last Modified: | 20 Jul 2022 11:53 |
| DOI: | 10.17638/datacat.liverpool.ac.uk/1669 |
| URI: | https://datacat.liverpool.ac.uk/id/eprint/1669 |
