Journal
CHEMISTRY OF MATERIALS
Volume 29, Issue 21, Pages 8983-8991Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.7b01703
Keywords
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Funding
- Materials research by Information Integration Initiative (MI2I) project of the Support Program for Starting Up Innovation Hub from Japan Science and Technology Agency (JST)
- Elements Strategy Initiative to Form Core Research Center of the Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan
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Solid electrolytes possessing sufficient ionic conductivity and electrochemical stability are urgently needed for the fabrication of all-solid-state Li-ion batteries (LIBs). In this study, we focus on a solid-state oxide electrolyte LiZr2(PO4)(3) (LZP), which has NASICON structure and electrochemically stable Zr4+ ions. Using density functional theory (DFT) to calculate the electrochemical window of LZP, we find that it is unstable against Li metal, in accordance with our experimental results. The Li-ion transport is investigated using first-principles molecular dynamics (FPMD) simulations. The calculated Li-ion conductivity at room temperature (5.0 x 10(-6) S/cm) and the activation energy for Li-ion diffusion (0.43 eV) are in fair agreement with experimental results. The mechanism of Li-ion conduction in LZP is revealed by analyzing the Li-ion trajectories in the FPMD simulations. It is found that each Li ion migrates between 6b sites as it is pushed out or repelled by other Li ions around these 6b sites. Hence, the high Li-ion conductivity is attributed to a migration mechanism driven by Frenkel-like defect.
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