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The John B. Goodenough Symposium in Materials Science & Engineering – In Honor of His 90 th Birthday The University of Texas at Austin, Austin, Texas October 26-27, 2012
The John B. Goodenough Symposium in Materials Science & Engineering – In Honor of His 90 th Birthday The University of Texas at Austin, Austin, Texas October 26-27, 2012 Atomic and electronic structures of superionic solid electrolyte Li 10 GeP 2 S 12 K. Xiong a , R. C. Longo a , and Kyeongjae Cho a,b,* a Materials Science & Engineering Dept, The University of Texas at Dallas, Richardson, TX 75080, USA b Physics Dept, The University of Texas at Dallas, Richardson, TX 75080, USA Email: ka.xiong@utdallas.edu Website: Abstract Body in Space Below: (Please use single space, Times New Roman or similar font, size 12, and limit to 250 Words. Please DO NOT exceed the space below.) Inorganic solid electrolytes have attracted much attention for being used in lithium batteries to replace conventional liquid electrolytes to achieve better safety and reliability. This has led to intensive research during the last three decades and many electrolyte candidates have been proposed such as lithium phosphate oxynitride and Li 2 S-P 2 S 5 -based glasses such as lithium thiophosphate. LiPON has been used as commercial solid electrolyte in thin-film batteries. However, its ionic conductivity is rather low (10 -6 S cm -1 ). To improve the performance of the battery cell, the electrolyte material should have high ionic conductivity. It has been found recently that a superionic conductor, Li 10 GeP 2 S 12 , possesses an extremely high ion conductivity of 10 mS cm -1 . To date, few theoretical studies have been carried out on understanding the fundamental properties of this material. For this purpose, we use first principles calculations to investigate the impact of Li defects on the atomic and electronic structures of Li 10 GeP 2 S 12 . To understand the mechanisms of ion transport, we investigate the Li ion migration in Li 10 GeP 2 S 12 by calculating the activation energy barriers of various possible diffusion pathways. In addition, we propose possible solutions (e.g. doping) to optimize the Li ion migration in these materials. This study will help us to gain fundamental understanding on the Li ion diffusion process and possible mechanisms to maximize it.
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Invited Talks: Transition Metal Oxides - University Blog Service - The ...

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