Moisture-Stable Chalcogenide Solid Electrolytes in Li2BMQ4 (B = Ca, Sr, and Ba; M = Si, Ge, and Sn; Q = O, S, and Se) Systems

IF 19.3 1区材料科学 Q1 CHEMISTRY, PHYSICAL

ACS Energy Letters Pub Date : 2024-09-13 DOI:10.1021/acsenergylett.4c01970

Huican Mao, Xiang Zhu, Guangmao Li, Jie Pang, Junfeng Hao, Liqi Wang, Hailong Yu, Youguo Shi, Fan Wu, Shilie Pan, Ruijuan Xiao, Hong Li, Liquan Chen

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Abstract

Identifying new solid-state electrolytes is key for advancing all-solid-state batteries. Combining high-throughput calculations and experiments, we have identified a family of moisture-stable chalcogenide ionic conductors in Li₂BMQ₄ (2114, B = Ca, Sr, and Ba; M = Si, Ge, and Sn; Q = O, S, and Se) systems. The calculations demonstrate the 2114 systems have low Li⁺ migration energies (0.16–0.56 eV) and considerable bandgaps (about 2–3.5 eV). The experimentally synthesized Li₂BaSnS₄ and Li₂SrSiS₄ show typical features of solid ionic conductors, with a room-temperature Li⁺ conductivity close to 5 × 10^–4 mS/cm. Furthermore, for Cl-doped compounds, the calculated ionic conductivity is enhanced by approximately 3 orders of magnitude, reaching a maximum of 0.72 mS/cm, despite synthesis hurdles from impurities. These findings offer valuable insights for the further exploration of potential chalcogenide solid electrolyte materials with robust moisture stability and enhanced ionic conductivity for practical applications in lithium-ion batteries.

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Li2BMQ4 （B = Ca、Sr 和 Ba；M = Si、Ge 和 Sn；Q = O、S 和 Se）体系中水分稳定的卤化物固体电解质

确定新的固态电解质是推动全固态电池发展的关键。结合高通量计算和实验，我们在 Li2BMQ4（2114，B = Ca、Sr 和 Ba；M = Si、Ge 和 Sn；Q = O、S 和 Se）系统中发现了一系列湿气稳定的铬化离子导体。计算表明，2114 系统具有较低的 Li+ 迁移能（0.16-0.56 eV）和相当大的带隙（约 2-3.5 eV）。实验合成的 Li2BaSnS4 和 Li2SrSiS4 显示出固态离子导体的典型特征，室温下的 Li+ 导电性接近 5 × 10-4 mS/cm。此外，对于掺杂 Cl 的化合物，尽管存在杂质造成的合成障碍，但计算得出的离子电导率提高了约 3 个数量级，最高达到 0.72 mS/cm。这些发现为进一步探索锂离子电池实际应用中具有强大湿度稳定性和更高离子电导率的潜在铬化固体电解质材料提供了宝贵的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

ACS Energy Letters Energy-Renewable Energy, Sustainability and the Environment

CiteScore

31.20

自引率

5.00%

发文量

469

审稿时长

1 months

期刊介绍： ACS Energy Letters is a monthly journal that publishes papers reporting new scientific advances in energy research. The journal focuses on topics that are of interest to scientists working in the fundamental and applied sciences. Rapid publication is a central criterion for acceptance, and the journal is known for its quick publication times, with an average of 4-6 weeks from submission to web publication in As Soon As Publishable format. ACS Energy Letters is ranked as the number one journal in the Web of Science Electrochemistry category. It also ranks within the top 10 journals for Physical Chemistry, Energy & Fuels, and Nanoscience & Nanotechnology. The journal offers several types of articles, including Letters, Energy Express, Perspectives, Reviews, Editorials, Viewpoints and Energy Focus. Additionally, authors have the option to submit videos that summarize or support the information presented in a Perspective or Review article, which can be highlighted on the journal's website. ACS Energy Letters is abstracted and indexed in Chemical Abstracts Service/SciFinder, EBSCO-summon, PubMed, Web of Science, Scopus and Portico.