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Atomic and electronic structure of superionic solid electrolyte Li10GeP2S12

Published online by Cambridge University Press:  20 July 2012

Ka Xiong,
Roberto Longo Pazos and
Kyeongjae Cho
Ka Xiong*
Affiliation:
Materials Science & Engineering Dept, The University of Texas at Dallas, Richardson, TX 75080, USA
Roberto Longo Pazos
Affiliation:
Materials Science & Engineering Dept, The University of Texas at Dallas, Richardson, TX 75080, USA
Kyeongjae Cho*
Affiliation:
Materials Science & Engineering Dept, The University of Texas at Dallas, Richardson, TX 75080, USAPhysics Dept, The University of Texas at Dallas, Richardson, TX 75080, USA
*
* ka.xiong@utdallas.edu
† kjcho%20@utdallas.edu
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Abstract

We investigate the electronic structure of interstitial Li and Li vacancy in Li10GeP2S12 by first principles calculations. We find that the Li vacancy and interstitial Li+ ion do not introduce states in the band gap hence they do not deteriorate the electronic properties of Li10GeP2S12. The energy barrier for Li interstitial diffusion in Li10GeP2S12 is estimated to be 1.4 eV, which is much larger than that of the Li vacancy in Li10GeP2S12. This fact suggests that the ion conductivity arises from the migration of Li vacancy.

Keywords

energy storageionic conductorsimulation

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Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1440: Symposium O – Next-Generation Energy Storage Materials and Systems , 2012, mrss12-1440-o09-35
Copyright
Copyright © Materials Research Society 2012

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