Atomic-scale study clarifying the role of space-charge layers in a Li-ion-conducting solid electrolyte

Zhenqi Gu, Jiale Ma, Feng Zhu, Ting Liu, Kai Wang, Ce-Wen Nan, Zhenyu Li () and Cheng Ma ()
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Zhenqi Gu: University of Science and Technology of China
Jiale Ma: University of Science and Technology of China
Feng Zhu: University of Science and Technology of China
Ting Liu: Tsinghua University
Kai Wang: University of Science and Technology of China
Ce-Wen Nan: Tsinghua University
Zhenyu Li: University of Science and Technology of China
Cheng Ma: University of Science and Technology of China

Nature Communications, 2023, vol. 14, issue 1, 1-9

Abstract: Abstract Space-charge layers are frequently believed responsible for the large resistance of different interfaces in all-solid-state Li batteries. However, such propositions are based on the presumed existence of a Li-deficient space-charge layer with insufficient charge carriers, instead of a comprehensive investigation on the atomic configuration and its ion transport behavior. Consequently, the real influence of space-charge layers remains elusive. Here, we clarify the role of space-charge layers in Li0.33La0.56TiO3, a prototype solid electrolyte with large grain-boundary resistance, through a combined experimental and computational study at the atomic scale. In contrast to previous speculations, we do not observe the Li-deficient space-charge layers commonly believed to result in large resistance. Instead, the actual space-charge layers are Li-excess; accommodating the additional Li+ at the 3c interstitials, such space-charge layers allow for rather efficient ion transport. With the space-charge layers excluded from the potential bottlenecks, we identify the Li-depleted grain-boundary cores as the major cause for the large grain-boundary resistance in Li0.33La0.56TiO3.

Date: 2023
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DOI: 10.1038/s41467-023-37313-2

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