"Point defects in garnet-type solid electrolyte (c-Li7La3Zr2O12) for Li-ion batteries" by Santosh KC

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Point defects in garnet-type solid electrolyte (c-Li7La3Zr2O12) for Li-ion batteries

Solid State Ionics (2014)

Santosh KC, University of Texas at Dallas
Roberto C. Longo, The University of Texas at Dallas
Ka Xiong, The University of Texas at Dallas

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Abstract

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.

Keywords

Density functional theory (DFT),
Solid electrolytes,
Garnet type,
Li-ion battery

Disciplines

Materials Science and Engineering

Publication Date

May 14, 2014

DOI

10.1016/j.ssi.2014.04.021

Publisher Statement

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Citation Information

Santosh KC, Roberto C. Longo and Ka Xiong. "Point defects in garnet-type solid electrolyte (c-Li7La3Zr2O12) for Li-ion batteries" Solid State Ionics Vol. 261 (2014) p. 100 - 105 ISSN: 0167-2738
Available at: http://works.bepress.com/santosh-kc/34/