Structural, electronic and diffusion properties of new two-dimensional materials: Li3CrMnX4 (X = S, O)

IF 3 4区 材料科学 Q3 CHEMISTRY, PHYSICAL Solid State Ionics Pub Date : 2024-09-03 DOI:10.1016/j.ssi.2024.116675
Bingpeng Hou , Jingjin Chen , Xin-Rui Cao , Xiaowen Shi , Shun-Qing Wu , Zi-Zhong Zhu
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Abstract

Exploring high energy density electrode material and superionic conductors are of great significance in fields such as lithium-ion batteries (LIBs). Here, two new 2D materials, i.e., Li3CrMnS4 and Li3CrMnO4, are proposed. Theoretical capacities of Li3CrMnS4 and Li3CrMnO4 are 314 mAh/g and 419 mAh/g, respectively. The calculations of phonon spectra show that both the materials are dynamical stable. The first-principles molecular dynamics simulations also show that they have thermodynamic stability at room temperature. The calculations on the electronic structures suggest that both materials are semiconductors, and their band gaps are 1.33 eV and 1.67 eV, respectively. The ground states of Li3CrMnS4 and Li3CrMnO4 are ferromagnetic and antiferromagnetic, respectively. In order to explore the possibility of these two materials as superionic conductors, the diffusion properties of Li ions are emphasized. The diffusion coefficients of Li ions in both materials reach 10−5 cm2s−1, for the Li3CrMnS4, two Li-ions concerted migration has the highest diffusion coefficient. The minimum migration energy barriers of Li ions in Li3CrMnS4 and Li3CrMnO4 are 0.16 eV and 0.12 eV, respectively. The Li ions migration is dominated by the Li ions between the octahedral layers.

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新型二维材料的结构、电子和扩散特性:Li3CrMnX4 (X = S, O)
探索高能量密度电极材料和超离子导体在锂离子电池(LIB)等领域具有重要意义。本文提出了两种新型二维材料,即 Li3CrMnS4 和 Li3CrMnO4。Li3CrMnS4 和 Li3CrMnO4 的理论容量分别为 314 mAh/g 和 419 mAh/g。声子光谱计算表明,这两种材料都具有动力学稳定性。第一原理分子动力学模拟也表明,这两种材料在室温下具有热力学稳定性。电子结构计算表明,这两种材料都是半导体,它们的带隙分别为 1.33 eV 和 1.67 eV。Li3CrMnS4 和 Li3CrMnO4 的基态分别为铁磁性和反铁磁性。为了探索这两种材料作为超离子导体的可能性,我们着重研究了锂离子的扩散特性。锂离子在两种材料中的扩散系数都达到了 10-5 cm2s-1,对于 Li3CrMnS4,两个锂离子协同迁移的扩散系数最高。锂离子在 Li3CrMnS4 和 Li3CrMnO4 中的最小迁移能垒分别为 0.16 eV 和 0.12 eV。锂离子的迁移主要是在八面体层之间进行的。
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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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