"Behavior of Li defects in solid electrolyte lithium thiophosphate Li7P3S11: A first principles study" by Ka Xiong

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Behavior of Li defects in solid electrolyte lithium thiophosphate Li7P3S11: A first principles study

Computational Materials Science (2014)

Ka Xiong, University of Texas at Dallas
Roberto C. Longo, The University of Texas at Dallas
Santosh KC, University of Texas at Dallas
Weichao Wang, Nankai University
Kyeongjae Cho, The University of Texas at Dallas

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Abstract

We investigate the impact of interstitial Li and Li vacancy on the electronic structure of Li7P3S11 and the mechanism of Li ion migration in Li7P3S11 through first principles calculations. We find that Li7P3S11 is a good insulator with a wide band gap of 3.5 eV. We find that both Li vacancy and interstitial Li+ ion do not introduce states in the band gap hence they do not deteriorate the electronic properties of Li7P3S11. The calculated formation energy of Li vacancy is much larger than that of Li interstitial. The interstitial Li are found to be stable at many sites in Li7P3S11. More importantly, the lowest energy barrier for interstitial Li+ ion diffusion in Li7P3S11 is found to be 0.24 eV. Our calculations suggest that interstitial Li ions play a very important role on the Li7P3S11 ionic conductivity.

Keywords

Density functional theory,
Li-ion batteries,
Solid electrolyte

Disciplines

Materials Science and Engineering

Publication Date

April 23, 2014

DOI

10.1016/j.commatsci.2014.03.030

Publisher Statement

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Citation Information

Ka Xiong, Roberto C. Longo, Santosh KC, Weichao Wang, et al.. "Behavior of Li defects in solid electrolyte lithium thiophosphate Li7P3S11: A first principles study" Computational Materials Science Vol. 90 (2014) p. 44 - 49 ISSN: 0927-0256
Available at: http://works.bepress.com/santosh-kc/28/