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

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Title: Structural, electronic and diffusion properties of new two-dimensional materials: Li3CrMnX4 (X = S, O).
Authors: Hou, Bingpeng1 (AUTHOR), Chen, Jingjin1 (AUTHOR), Cao, Xin-Rui1,2 (AUTHOR), Shi, Xiaowen3 (AUTHOR), Wu, Shun-Qing1 (AUTHOR), Zhu, Zi-Zhong1,2 (AUTHOR) zzhu@xmu.edu.cn
Source: Solid State Ionics. Nov2024, Vol. 416, pN.PAG-N.PAG. 1p.
Subjects: Molecular dynamics, Diffusion coefficients, Energy density, Activation energy, Electronic structure, Superionic conductors
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., Li 3 CrMnS 4 and Li 3 CrMnO 4 , are proposed. Theoretical capacities of Li 3 CrMnS 4 and Li 3 CrMnO 4 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 Li 3 CrMnS 4 and Li 3 CrMnO 4 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 Li 3 CrMnS 4 , two Li-ions concerted migration has the highest diffusion coefficient. The minimum migration energy barriers of Li ions in Li 3 CrMnS 4 and Li 3 CrMnO 4 are 0.16 eV and 0.12 eV, respectively. The Li ions migration is dominated by the Li ions between the octahedral layers. [Display omitted] • Two new 2D materials, i.e., Li 3 CrMnS 4 and Li 3 CrMnO 4 , are proposed. • Theoretical capacities of delithiation of Li 3 CrMnS 4 and Li 3 CrMnO 4 are 314 mAh/g and 419 mAh/g, respectively. • Both materials are semiconductors, and band gaps are 1.33 eV and 1.67 eV, respectively. • The diffusion coefficients of Li ions in both materials reach 10−5 cm2s−1. • The minimum migration energy barriers of Li ions in Li 3 CrMnS 4 and Li 3 CrMnO 4 are 0.16 eV and 0.12 eV, respectively. [ABSTRACT FROM AUTHOR]
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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., Li 3 CrMnS 4 and Li 3 CrMnO 4 , are proposed. Theoretical capacities of Li 3 CrMnS 4 and Li 3 CrMnO 4 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 Li 3 CrMnS 4 and Li 3 CrMnO 4 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 Li 3 CrMnS 4 , two Li-ions concerted migration has the highest diffusion coefficient. The minimum migration energy barriers of Li ions in Li 3 CrMnS 4 and Li 3 CrMnO 4 are 0.16 eV and 0.12 eV, respectively. The Li ions migration is dominated by the Li ions between the octahedral layers. [Display omitted] • Two new 2D materials, i.e., Li 3 CrMnS 4 and Li 3 CrMnO 4 , are proposed. • Theoretical capacities of delithiation of Li 3 CrMnS 4 and Li 3 CrMnO 4 are 314 mAh/g and 419 mAh/g, respectively. • Both materials are semiconductors, and band gaps are 1.33 eV and 1.67 eV, respectively. • The diffusion coefficients of Li ions in both materials reach 10−5 cm2s−1. • The minimum migration energy barriers of Li ions in Li 3 CrMnS 4 and Li 3 CrMnO 4 are 0.16 eV and 0.12 eV, respectively. [ABSTRACT FROM AUTHOR]
ISSN:01672738
DOI:10.1016/j.ssi.2024.116675