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An insight into intrinsic interfacial properties between Li metal and Li10GeP2S12 solid electrolyte

Abstract

Density functional theory simulations and experimental studies are performed to investigate the interfacial properties, including lithium ions migration kinetics, between lithium metal anode and solid electrolyte Li10GeP2S12 (LGPS). The LGPS [001] plane is chosen as the studied surface because the easiest Li+ migration pathway is along this direction. The electronic structure of the surface states indicates that the electrochemical stability is reduced at both the PS4- and GeS4-teminated surfaces. For the interface cases, the equilibrium interfacial structures of lithium metal against the PS4-terminated LGPS[001] surface (Li/PS4-LGPS) and the GeS4-terminated LGPS[001] surface (Li/GeS4-LGPS) are revealed based on the structural relaxation and adhesion energy analysis. Solid electrolyte interphases are expected to be formed at both Li/PS4-LGPS and Li/GeS4-LGPS interfaces, resulting in an unstable state of interface and large interfacial resistance, which has been verified by the EIS results of the Li/LGPS/Li cell. In addition, the simulations of the migration kinetics show that the energy barriers for Li+ crossing Li/GeS4-LGPS interface are relatively lower compared to that at the Li/PS4-LGPS interface. It may contribute to the formation of Ge-rich phases at the Li/LGPS interface, which can tune the interfacial structures to improve the ionic conductivity for future all-solid-state batteries. This work will offer a thorough understanding of Li/LGPS interface from local structures, electronic states and Li+ diffusion behaviors in all-solid-state batteries.

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Publication details

The article was received on 03 Aug 2017, accepted on 08 Nov 2017 and first published on 08 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP05253G
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    An insight into intrinsic interfacial properties between Li metal and Li10GeP2S12 solid electrolyte

    B. Chen, J. Ju, J. Ma, J. Zhang, R. Xiao, G. Cui and L. Chen, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05253G

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