Effects of Mechanical Strain on Ionic Conductivity in the Interface between LiPON and Ni-Mn Spinel

Abstract

© The Author(s) 2017. Published by ECS. All rights reserved.We present first-principles calculations to understand ionic conductivity in the interface between lithium phosphorous oxynitride (LiPON) and Ni-Mn spinel (LNM), with emphasis on the effect of mechanical strain. Two LiPON/LNM interfaces, one with and the other without BaTiO3 (BTO) additive, are modeled as abrupt interfaces to minimize the effects of the space-charge layer formation. It is observed that the interface with BTO additive has higher ionic conductivity than the other. Comparison of structural geometry indicates that the LiPON part of the LiPON/LNM interface is contracted but it recovers with BTO additive, which suggests the relevance of mechanical strain to ionic conductivity in these interfaces and the role of BTO in controlling the mechanical strain. The activation energy barriers of Li-hopping in a bulk LiPON, calculated at different levels of mechanical strain, exhibit a significant increase with compressive strain, supporting the suggested effect of mechanical strain in the interfaces. This result implies that ionic conductivity in the interface between LiPON and cathode can be enhanced by modifying the interface but with appropriate size and distribution of additives.