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Issue 7, 2020
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Defect chemistry of disordered solid-state electrolyte Li10GeP2S12

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Several classes of materials, including thiophosphates, garnets, argyrodites, and anti-perovskites, have been considered as electrolytes for all-solid-state batteries. Native point defects and dopants play a critical role in impeding or facilitating fast ion conduction in these solid electrolytes. Despite its significance, comprehensive studies of the native defect chemistry of well-known solid electrolytes is currently lacking, in part due their compositional and structural complexity. Most of these solid-state electrolytes exhibit significant structural disorder, which requires careful consideration when modeling the point defect energetics. In this work, we model the native defect chemistry of a disordered solid electrolyte, Li10GeP2S12 (LGPS), by uniquely combining ensemble statistics, accurate electronic structure, and modern first-principles defect calculations. We find that VLi, Lii, and PGe are the dominant defects. From these calculations, we determine the statistics of defect energetics; formation energies of the dominant defects vary over ∼140 meV. Combined with previously reported ab initio molecular dynamics simulations, we find that anti-sites PGe promote Li ion conductivity, suggesting LGPS growth under P-rich/Ge-poor conditions will enhance ion conductivity. To this end, we offer practical experimental guides to enhance ion conductivity.

Graphical abstract: Defect chemistry of disordered solid-state electrolyte Li10GeP2S12

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Article information

05 Oct 2019
30 Jan 2020
First published
30 Jan 2020

J. Mater. Chem. A, 2020,8, 3851-3858
Article type

Defect chemistry of disordered solid-state electrolyte Li10GeP2S12

P. Gorai, H. Long, E. Jones, S. Santhanagopalan and V. Stevanović, J. Mater. Chem. A, 2020, 8, 3851
DOI: 10.1039/C9TA10964A

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