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First principles study of defects in solid electrolyte lithium thiophosphate Li7P3S11

Published online by Cambridge University Press:  21 September 2011

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

We investigate the electronic structure of interstitial Li and Li vacancy in Li7P3S11 by first principles calculations. We find that Li7P3S11 is a good insulator with a wide band gap of 3.5 eV. 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 Li7P3S11. The calculated formation energies of Li vacancies are much larger than those of Li interstitials, indicating that the ion conductivity may arise from the migration of interstitial Li.

Keywords

energy storageelectronic structureionic conductor
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1331: Symposium K – Frontiers of Solid-State Ionics , 2011 , mrss11-1331-k05-05
Copyright
Copyright © Materials Research Society 2011

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References

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