Issue 22, 2024

A comprehensive investigation of Ag7P3X11 (X = {O, S, and Se}) solid-state silver superionic conductors

Abstract

This study carefully analyzes and proposes a new class of high-performance inorganic solid-state electrolytes with the composition Ag7P3X11 (X = {O, S, and Se}), using ab initio calculations. The structural and electronic properties, as well as electrochemical stability, were evaluated and discussed. Ionic conductivity of Ag+ was determined through ab initio molecular dynamics simulations at various temperatures. The results indicate that the room-temperature ionic conductivity of Ag7P3Se11 is approximately 13.98 mS cm−1, which is higher than that of most other solid-state electrolytes. The calculated activation energy is relatively low at 0.197 eV. The phenomenon of Ag+ ion transport was systematically studied by analyzing the diffusion minimum-energy pathways using the nudged elastic band (NEB) method. The electronic band gaps of the materials studied, calculated using the HSE06 method, ranged from 1.47 to 2.34 eV. Finally, the feasibility of synthesizing these proposed superionic materials was explored through phase stability calculations, including phonon analysis based on density functional perturbation theory (DFPT), thermodynamic stability, radial distribution function, and Gibbs free energy calculations. The results presented provide a guide for designing stable and safe superionic conductors.

Graphical abstract: A comprehensive investigation of Ag7P3X11 (X = {O, S, and Se}) solid-state silver superionic conductors

Supplementary files

Article information

Article type
Paper
Submitted
27 Feb 2024
Accepted
27 Apr 2024
First published
08 May 2024
This article is Open Access
Creative Commons BY license

J. Mater. Chem. A, 2024,12, 13391-13399

A comprehensive investigation of Ag7P3X11 (X = {O, S, and Se}) solid-state silver superionic conductors

A. Niksirat, M. Soleimani, A. L. Zand and M. Pourfath, J. Mater. Chem. A, 2024, 12, 13391 DOI: 10.1039/D4TA01341G

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