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Theoretical study of cubic-Li7La3Zr2O12(001)/LiCoO2(10–14) interface

Published online by Cambridge University Press:  09 March 2018

Sara Panahian Jand Open the ORCID record for Sara Panahian Jand [Opens in a new window]  and
Payam Kaghazchi
Sara Panahian Jand
Affiliation:
Institut für Chemie und Biochemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin, Germany
Payam Kaghazchi*
Affiliation:
Institut für Chemie und Biochemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin, Germany
*
Address all correspondence to Payam Kaghazchi at payam.kaghazchi@fu-berlin.de
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Abstract

In this work, using density functional theory we study electronic and atomic structure as well as redistribution of ions at the interface between cubic-Li7La3Zr2O12 (LLZO) (001) and LiCoO2 (LCO) (10–14). It is found that a large lattice-mismatch-induced compressive strain of ~12% at the interface leads to disordering of LLZO (001). However, even a large tensile strain of ~13.5% does not influence ordering of LCO (10–14). Li ions tend to move from the surface of LCO and bulk LLZO to occupy the interstitial sites at the topmost layers of the LLZO slab. Li ion transfer from LCO to LLZO accompanies with electron transfer from the former to the latter and the formation of gap states.

Type
Research Letters
Information
MRS Communications , Volume 8 , Issue 2 , June 2018 , pp. 591 - 596
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Copyright
Copyright © Materials Research Society 2018 

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