First-principles study on a lithium fluorooxoborate solid ion conductor

IF 3 4区 材料科学 Q3 CHEMISTRY, PHYSICAL
Shaohui Ding , Jian Sun , Daquan Yang , Huican Mao
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引用次数: 0

Abstract

Solid-state lithium-ion batteries have garnered significant interest due to their enhanced safety and superior energy density. A key component within solid-state batteries is the solid electrolyte, which plays a vital role in the battery's performance. In this work, we delve into the electronic structures and ionic diffusion characteristics of lithium fluorooxoborate, Li2B3O4F3 (LBOF), as a potential solid electrolyte material by First-principles calculations. The calculations indicate that the limited connectivity of low-energy barrier (0.08 eV) ion migration pathways, combined with significant vacancy formation energy (∼6.0 eV), results in the poor ionic conductivity in crystalline LBOF. Additionally, we explore an effective strategy to reduce the hopping distance for lithium ions by inducing local disorder in LBOF, thereby enhancing its ionic conductivity properties. Our insights have shed new light on the strategies to alter ionic conductivity in the field of solid electrolyte materials, thus accelerating the innovation of solid-state battery technology.
氟硼酸锂固体离子导体的第一性原理研究
固态锂离子电池因其增强的安全性和优越的能量密度而引起了人们的极大兴趣。固态电池的关键部件是固体电解质,它对电池的性能起着至关重要的作用。在这项工作中,我们通过第一性原理计算深入研究了氟硼酸锂,Li2B3O4F3 (LBOF)作为潜在固体电解质材料的电子结构和离子扩散特性。计算结果表明,低能垒(0.08 eV)离子迁移路径的连性有限,加上空位形成能(~ 6.0 eV)显著,导致晶体LBOF中离子电导率较差。此外,我们探索了一种有效的策略,通过诱导LBOF中的局部无序来减少锂离子的跳跃距离,从而提高其离子电导率。我们的见解为改变固体电解质材料领域离子电导率的策略提供了新的思路,从而加速了固态电池技术的创新。
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
Solid State Ionics
Solid State Ionics 物理-物理:凝聚态物理
CiteScore
6.10
自引率
3.10%
发文量
152
审稿时长
58 days
期刊介绍: This interdisciplinary journal is devoted to the physics, chemistry and materials science of diffusion, mass transport, and reactivity of solids. The major part of each issue is devoted to articles on: (i) physics and chemistry of defects in solids; (ii) reactions in and on solids, e.g. intercalation, corrosion, oxidation, sintering; (iii) ion transport measurements, mechanisms and theory; (iv) solid state electrochemistry; (v) ionically-electronically mixed conducting solids. Related technological applications are also included, provided their characteristics are interpreted in terms of the basic solid state properties. Review papers and relevant symposium proceedings are welcome.
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