Point defects in garnet-type solid electrolyte (c-Li7La3Zr2O12) for Li-ion batteries. KC, S., Longo, R., C., Xiong, K., & Cho, K. Solid State Ionics, 2014.
Point defects in garnet-type solid electrolyte (c-Li7La3Zr2O12) for Li-ion batteries [pdf]Paper  abstract   bibtex   
Using ab-initio density-functional theory (DFT) methods, the atomic structure and electronic properties of one of the most promising family of solid electrolytes for Li-ion battery applications, lanthanum oxides with a garnet-type structure (c-Li7La3Zr2O12) are studied. The Li-ion (Li+) defects including Li/Li+ vacancies, interstitials, and vacancy–interstitial pair defect formation energy within the Li7La3Zr2O12 supercell are systematically investigated. This study is essential to understand the defect chemistry and the Li+ conductivity mechanisms. Our results indicate that the Li+ vacancy defects are thermodynamically more favorable than interstitial Li+ defects. This work will therefore be helpful to elucidate the atomic level mechanisms of Li defect formation in order to improve the ionic conductivity for future Li-ion battery applications.

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