Topology driven and soft phonon mode enabled Na-ion diffusion in quaternary chalcogenides, Na3ZnGaX4 (X = S, and Se)

Kumar, Sajan; Gupta, Mayanak K.; Mittal, Ranjan; Sundaramoorthy, Santhoshkumar; Choudhury, Amitava; Osti, Naresh C.; Kolesnikov, Alexander I.; Stone, Matthew B.; Cheng, Yongqiang; Chaplot, Samrath L.

doi:10.1039/d3ta04479c

Title: Topology driven and soft phonon mode enabled Na-ion diffusion in quaternary chalcogenides, Na₃ZnGaX₄ (X = S, and Se)

Journal Article · Wed Oct 04 00:00:00 EDT 2023 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/d3ta04479c· OSTI ID:2203815

Kumar, Sajan ^[1];

^[1];

^[2];

^[3];

^[3]; Cheng, Yongqiang ^[3];

^[1]

Bhabha Atomic Research Centre, Mumbai (India); Homi Bhabha National Institute, Mumbai (India)
Missouri University of Science and Technology, Rolla, MO (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

The compounds Na₃ZnGaX₄ (X = S, Se) are potential solid electrolyte materials in sodium-based batteries, which have certain advantages over oxide materials and have shown significant ionic conductivity at ambient temperature. In this paper, we bring out atomic-level features of the diffusion process in these new materials using the microscopic techniques of inelastic neutron scattering (INS), quasielastic neutron scattering (QENS), and ab initio molecular dynamics (AIMD) simulations. The insights obtained from these techniques are unique and not available from other macroscopic experiments. Neutron scattering experiments have been performed at temperatures from 100 to 700 K. The simulations have been carried out up to 900 K. We have calculated the phonon spectra and the space–time correlation functions and found good agreement with the results of the neutron scattering experiments. The simulations enable detailed analysis of the atomic-site dependent dynamical information. We observe low-energy phonon modes of ~6 meV involving the vibrations of certain Na atoms in the lattice. This reveals that the Na at 32g Wyckoff sites (Na2) has sufficiently shallow potential among the two available crystallographic sites. This shallow potential facilitates diffusion. Furthermore, the specific structural topology of the network of interconnected zig-zag chains of the Na2 atomic sites provides the low-barrier energy pathways for diffusion. A small fraction of vacancy defects appears essential for diffusion. We further observe that the Na2 atoms undergo jump-like diffusion to the vacant next or the 2nd next neighbour sites at ~4 Å. While the QENS experiments reveal the jump-like diffusion and its time scale, detailed analysis of the AIMD simulations shows that the jumps appear mostly along zig-zag chains of the Na2 sites in the tetragonal ab-plane, as well as between the chains along the c-axis. In conclusion, the net diffusion is essentially 3-dimensional, with little anisotropy despite the anisotropy of the tetragonal crystal structure.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Science Foundation (NSF)

Grant/Contract Number:: AC05-00OR22725; DMR-1809128

OSTI ID:: 2203815

Journal Information:: Journal of Materials Chemistry. A, Vol. 11, Issue 44; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Topology driven and soft phonon mode enabled Na-ion diffusion in quaternary chalcogenides, Na₃ZnGaX₄ (X = S, and Se)