Journal
CHEMISTRY OF MATERIALS
Volume 29, Issue 10, Pages 4523-4534Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.7b01217
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Funding
- National Science Foundation [NSF DMR-1334713]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1334713, 1334351] Funding Source: National Science Foundation
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1333335] Funding Source: National Science Foundation
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The rise of high-throughput calculations has accelerated the discovery of promising classes of thermoelectric materials. In prior work, we identified the n-type Zintl pnictides as one such material class. To date, however, a lack of detailed defect calculations and chemical intuition has led the community to investigate p-type Zintls almost exclusively. Here, we investigate the synthesis, thermoelectric properties, and defect structure of the complex Zintl KGaSb4. We find that KGaSb4 is successfully doped n-type with Ba and has the potential for p-type doping with Zn. Our calculations reveal the fundamental defect structure in KGaSb4 that enables n-type and p-type doping. We find that Ba doped KGaSb4 exhibits high electronic mobility (similar to 50 cm(2)V(-1)s(-1)) and near minimum lattice thermal conductivity (<0.5 Wm(-1)K(-1)) at 400 degrees C. Samples doped with 1.5% Ba achieve zT > 0.9 at 400 degrees C, promising for a previously unstudied material. We also briefly investigate the series of alloys between KGaSb4 and KAlSb4, finding that a full solid solution exists. Altogether our work reinforces motivation for the exploration of n-type Zintl materials, especially in tandem with high-throughput defect calculations to inform selection of effective dopants and systems amenable to n-type transport.
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