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- Title
Comprehensive Dopant Screening in Li<sub>7</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub> Garnet Solid Electrolyte.
- Authors
Anderson, Ethan; Zolfaghar, Elliot; Jonderian, Antranik; Khaliullin, Rustam Z.; McCalla, Eric
- Abstract
Promising Li7La3Zr2O12 (LLZO) garnet electrolytes for solid Li batteries are highly sensitive to doping to modify performance. Herein, LLZO samples with 59 different elemental dopants are synthesized with substitutions on each of the 3 sites (177 total materials). Many potential dopants successfully integrate into the LLZO garnet crystal structure (either cubic or tetragonal), while doping on the optimum site predicted from either previous DFT calculations or the far cheaper bond valence calculations promotes the cubic phase. Room temperature ionic conductivities of up to 1.2 × 10−3 S cm−1 are achieved demonstrating the quality of materials made in high‐throughput here, and 36 different dopants yield a >10x improvement in conductivity over undoped LLZO. This opens up dramatically the playground for new garnet materials. Other important metrics for electrolytes are also screened systematically. Electronic conductivity is generally suppressed with doping, though certain dopants need to be avoided as they enhance the risk of dendrite formation. The electrochemical stability window of the doped LLZO samples is also screened carefully and shows tunability with certain dopants improving the high voltage stability while others help at low voltage. The results will therefore serve to guide rational codoping studies to combine the benefits of various dopants.
- Subjects
GARNET; SOLID electrolytes; SUPERIONIC conductors; IONIC conductivity; DOPING agents (Chemistry); VALENCE bonds; HIGH voltages; DENDRITES
- Publication
Advanced Energy Materials, 2024, Vol 14, Issue 20, p1
- ISSN
1614-6832
- Publication type
Article
- DOI
10.1002/aenm.202304025