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<p>SnO<sub>2</sub> possesses a high theoretical capacity and excellent chemical stability, making it a suitable candidate for anode material in LIBs. However, its inherently low intrinsic conductivity and the volume effect hinder&#xa0;its Li <sup>+ </sup>storage performance. To address this, we were guided by the idea of increasing the intrinsic conductivity of SnO<sub>2</sub>, introducing F-doping and oxygen vacancies into the SnO<sub>2</sub> structure to constructed F-SnO<sub>2−x</sub> crystals. The stability and rationality of this structure were investigated through phonon spectrum calculations. Furthermore, the density of states calculations revealed the band gap of the F-SnO<sub>2−x</sub> crystal is only 0.03&#xa0;eV, significantly lower than that of SnO<sub>2</sub> (2.44&#xa0;eV). Additionally, the lithium ion diffusion barrier corresponding to F-SnO<sub>2−x</sub> is 0.33&#xa0;eV, which is also lower than that of SnO<sub>2</sub> (0.72&#xa0;eV). Consequently, the fast electron/lithium ion transport dynamics is favorable for the F-SnO<sub>2−x</sub> material in achieving excellent rate performance. Besides, the results of differential charge density analysis indicate that the F-SnO<sub>2−x</sub> electrode exhibits a charge transfer of 0.83&#xa0;eV with lithium ions, accompanied by a binding energy of − 5.11&#xa0;eV, these values surpass those of SnO<sub>2</sub> material, suggesting a robust interaction between the F-SnO<sub>2−x</sub> crystal and lithium ions. Consequently, this strong interaction is advantageous for the electrode to maintain long-term cycling stability. The research outcomes of this work present novel approaches to enhancing the electrical conductivity and lithium storage capabilities of SnO<sub>2</sub>.</p>

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First-principles calculations of the coupling of F-doping and oxygen vacancies in SnO2 and their lithium storage properties

  • 期刊论文

  • 发表日期：

    2025年1月15日

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  • Kaihui Lin,
  • Jiayi Guan,
  • Zhiling Xu,
  • Yanbing Liao,
  • Yuda Lin,
  • Shenghui Zheng

摘要

SnO2 possesses a high theoretical capacity and excellent chemical stability, making it a suitable candidate for anode material in LIBs. However, its inherently low intrinsic conductivity and the volume effect hinder its Li + storage performance. To address this, we were guided by the idea of increasing the intrinsic conductivity of SnO2, introducing F-doping and oxygen vacancies into the SnO2 structure to constructed F-SnO2−x crystals. The stability and rationality of this structure were investigated through phonon spectrum calculations. Furthermore, the density of states calculations revealed the band gap of the F-SnO2−x crystal is only 0.03 eV, significantly lower than that of SnO2 (2.44 eV). Additionally, the lithium ion diffusion barrier corresponding to F-SnO2−x is 0.33 eV, which is also lower than that of SnO2 (0.72 eV). Consequently, the fast electron/lithium ion transport dynamics is favorable for the F-SnO2−x material in achieving excellent rate performance. Besides, the results of differential charge density analysis indicate that the F-SnO2−x electrode exhibits a charge transfer of 0.83 eV with lithium ions, accompanied by a binding energy of − 5.11 eV, these values surpass those of SnO2 material, suggesting a robust interaction between the F-SnO2−x crystal and lithium ions. Consequently, this strong interaction is advantageous for the electrode to maintain long-term cycling stability. The research outcomes of this work present novel approaches to enhancing the electrical conductivity and lithium storage capabilities of SnO2.