Modeling the Defect Chemistry, Transport Properties, and Stability of Anti-perovskite Materials
Francesco Ciucci a
a HKUST, Clear Water Bay Road, Hong Kong
nanoGe Fall Meeting
Proceedings of Materials for Sustainable Development Conference (MAT-SUS) (NFM22)
#BATTERIES - Solid State Batteries: Advances and challenges on materials, processing and characterization
Barcelona, Spain, 2022 October 24th - 28th
Organizers: Alex Morata, Albert Tarancón and Ainara Aguadero
Invited Speaker, Francesco Ciucci, presentation 245
Publication date: 11th July 2022

Solid-state electrolytes with fast lithium conduction are the core of the all-solid-state Li-battery technology. By substituting the organic electrolyte with a piece of non-flammable ceramic material, we can achieve better safety, higher specific capacity, and a higher energy density. To date, the major bottleneck for this technology is the slow Li diffusion in the solid-state electrolyte and the interfacial incompatibility between the electrolyte and electrodes. To resolve these issues, several families of fast ionic conductors have been developed. Understanding Li diffusion in these materials is essential to the development of novel family fast ionic conductors. To this end, atomistic modeling provides us with a unique tool to obtain comprehensive information on atom motion, which is difficult to access with experimental techniques. In this talk, we showcase our group’s atomistic simulations regarding a novel family of superionic conductors, Li-rich antiperovskites (LiRAPs)

LiRAPs are a promising family of solid electrolytes, which exhibit ionic conductivities above 1 mS/cm at room temperature, among the highest reported values to date. Here, we report on the defect chemistry and the associated lithium transport in Li3OCl, a prototypical LiRAP, using DFT calculations and classical MD simulations [1]. We studied these materials’ phase, interfacial, and voltage stability [2,3] with DFT, showing good agreement with experiments, further proposing low-dimensional superionic antiperovskites [3]. In addition, the interfacial properties were studied for both protonated and fluorinated materials [4]. Analogous simulations were also carried out for Na-rich antiperovskites [5].

Support from the Research Grants Council of Hong Kong (projects 16201820 and 16206019) and the Hong Kong Innovation and Technology Fund (ITS/292/18FP) are gratefully acknowledged.

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