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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]
Copyright of Solid State Ionics is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Structural, electronic and diffusion properties of new two-dimensional materials: Li3CrMnX4 (X = S, O).
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  Data: <searchLink fieldCode="AR" term="%22Hou%2C+Bingpeng%22">Hou, Bingpeng</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chen%2C+Jingjin%22">Chen, Jingjin</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Cao%2C+Xin-Rui%22">Cao, Xin-Rui</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Shi%2C+Xiaowen%22">Shi, Xiaowen</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wu%2C+Shun-Qing%22">Wu, Shun-Qing</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhu%2C+Zi-Zhong%22">Zhu, Zi-Zhong</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> zzhu@xmu.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Solid+State+Ionics%22">Solid State Ionics</searchLink>. Nov2024, Vol. 416, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Diffusion+coefficients%22">Diffusion coefficients</searchLink><br /><searchLink fieldCode="DE" term="%22Energy+density%22">Energy density</searchLink><br /><searchLink fieldCode="DE" term="%22Activation+energy%22">Activation energy</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Superionic+conductors%22">Superionic conductors</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: 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]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Solid State Ionics is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.ssi.2024.116675
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      – Code: eng
        Text: English
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        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Diffusion coefficients
        Type: general
      – SubjectFull: Energy density
        Type: general
      – SubjectFull: Activation energy
        Type: general
      – SubjectFull: Electronic structure
        Type: general
      – SubjectFull: Superionic conductors
        Type: general
    Titles:
      – TitleFull: Structural, electronic and diffusion properties of new two-dimensional materials: Li3CrMnX4 (X = S, O).
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            NameFull: Hou, Bingpeng
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            NameFull: Chen, Jingjin
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            NameFull: Shi, Xiaowen
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            NameFull: Wu, Shun-Qing
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              Text: Nov2024
              Type: published
              Y: 2024
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              Value: 416
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