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Revealing cooperative Li-ion migration in Li1+xAlxTi2-x(PO4)3 solid state electrolyte with high Al doping

Abstract

Li1+xAlxTi2-x(PO4)3 (LATP) is attracting attention as a promising inorganic solid electrolyte (ISE) with potential use in all-solid-state lithium-ion batteries. The objective of this paper is to examine and understand the effect of the Al-dopant concentration on the Li-ion diffusion of LATP using density functional theory and molecular dynamics method. By comparing Li1.16Al0.16Ti1.84(PO4)3 (LATP-0.16) and Li1.33Al0.33Ti1.67(PO4)3 (LATP-0.33) with Li1.5Al0.5Ti1.5(PO4)3 (LATP-0.50), LATP-0.50 is expected to have higher ionic conductivity. The trapping effect of Al-dopants on Li-ions is greatly reduced in LATP-0.50 due to the delocalization of polarization interactions and the depopulation of oxygen atoms, which results in a smooth energy landscape and destabilization of Li-ions. The energy difference of adjacent Li-ions and binding interaction of Li-Li due to specific local two Li-ions’ configuration alternately enable Li-ions’ cooperative migration. This understanding of high Li-ion diffusion is important in interpreting experimental results aiming to assess the effects of Al-dopant in Li-ion conductivity and can be used by researchers to engineer this material for batteries.

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Publication details

The article was received on 04 Sep 2019, accepted on 20 Nov 2019 and first published on 22 Nov 2019


Article type: Paper
DOI: 10.1039/C9TA09770H
J. Mater. Chem. A, 2019, Accepted Manuscript

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    Revealing cooperative Li-ion migration in Li1+xAlxTi2-x(PO4)3 solid state electrolyte with high Al doping

    B. Zhang, Z. Lin, H. Dong, L. Wang and F. Pan, J. Mater. Chem. A, 2019, Accepted Manuscript , DOI: 10.1039/C9TA09770H

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