Effects of Gallium Doping in Garnet-Type Li7La3Zr2O12 Solid Electrolytes

Effects of Gallium Doping in Garnet-Type Li7La3Zr2O12 Solid Electrolytes

Garnet-type Li7La3Zr2O12 (LLZrO) is a candidate solid electrolyte material that is now being intensively optimized for application in commercially competitive solid state Li+ ion batteries. In this study we investigate, by force-field-based simulations, the effects of Ga3+ doping in LLZrO. We confir...

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Veröffentlicht in:Chemistry of materials 2015-04, Vol.27 (8), p.2821-2831
Hauptverfasser: Jalem, Randy, Rushton, M.J.D, Manalastas, William, Nakayama, Masanobu, Kasuga, Toshihiro, Kilner, John A, Grimes, Robin W
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container_end_page 2831
container_issue 8
container_start_page 2821
container_title Chemistry of materials
container_volume 27
creator Jalem, Randy
Rushton, M.J.D
Manalastas, William
Nakayama, Masanobu
Kasuga, Toshihiro
Kilner, John A
Grimes, Robin W
description Garnet-type Li7La3Zr2O12 (LLZrO) is a candidate solid electrolyte material that is now being intensively optimized for application in commercially competitive solid state Li+ ion batteries. In this study we investigate, by force-field-based simulations, the effects of Ga3+ doping in LLZrO. We confirm the stabilizing effect of Ga3+ on the cubic phase. We also determine that Ga3+ addition does not lead to any appreciable structural distortion. Li site connectivity is not significantly deteriorated by the Ga3+ addition (>90% connectivity retained up to x = 0.30 in Li7–3x Ga x La3Zr2O12). Interestingly, two compositional regions are predicted for bulk Li+ ion conductivity in the cubic phase: (i) a decreasing trend for 0 ≤ x ≤ 0.10 and (ii) a relatively flat trend for 0.10 < x ≤ 0.30. This conductivity behavior is explained by combining analyses using percolation theory, van Hove space time correlation, the radial distribution function, and trajectory density.
doi_str_mv 10.1021/cm5045122
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