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<p>Lithium iron phosphate (LiFePO<sub>4</sub>) faces inherent challenges of low intrinsic electronic conductivity and sluggish Li-ion diffusion, which limit its rate capability. Ion doping presents an effective strategy to address these limitations. This work systematically investigates the mechanism of various doping types, including covalent/hypervalent doping and substitutions at Li, Fe, and O sites, using computational materials science. This manuscript elucidates the distinct effects of different dopants on the crystal and electronic structure. Key findings reveal that hypervalent metal doping induces a charge imbalance, transforming the material into an n-type semiconductor with significantly enhanced electronic conductivity. Furthermore, these dopants cause a pronounced lattice expansion along the a-axis, which facilitates Li-ion de/intercalation and diffusion. Notably, Mn, Ti, and Nb doping contributes electronic states with appreciable density near the Fermi level, suppresses oxygen oxidation, and thereby improves the structural and thermal stability of the cathode. This study provides atomistic insights into the doping mechanism, guiding the rational design of high-performance LiFePO<sub>4</sub>.</p>

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First-principles computational study of doped modified LiFePO4 cathode materials

  • 期刊论文

  • 发表日期：

    2026年2月25日

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  • Xuetao Deng,
  • Hui Liu,
  • Shuzhong Wang,
  • Risheng Zhuo,
  • Baoquan Zhang,
  • Yanhui Li

摘要

Lithium iron phosphate (LiFePO4) faces inherent challenges of low intrinsic electronic conductivity and sluggish Li-ion diffusion, which limit its rate capability. Ion doping presents an effective strategy to address these limitations. This work systematically investigates the mechanism of various doping types, including covalent/hypervalent doping and substitutions at Li, Fe, and O sites, using computational materials science. This manuscript elucidates the distinct effects of different dopants on the crystal and electronic structure. Key findings reveal that hypervalent metal doping induces a charge imbalance, transforming the material into an n-type semiconductor with significantly enhanced electronic conductivity. Furthermore, these dopants cause a pronounced lattice expansion along the a-axis, which facilitates Li-ion de/intercalation and diffusion. Notably, Mn, Ti, and Nb doping contributes electronic states with appreciable density near the Fermi level, suppresses oxygen oxidation, and thereby improves the structural and thermal stability of the cathode. This study provides atomistic insights into the doping mechanism, guiding the rational design of high-performance LiFePO4.