Enhanced Electrical Conductivity and Lithium Ions Diffusion Rate of Lifepo4 by Fe Site and P Site Doping

Zhang, Zhihua; Jiao, L.X.; Liang, Y.; Zhu, Y.  Z.; Wang, X.  L.; Wang, J.  J.; Zheng, S.; Cui, Y.; Zhang, Z.  H.; He, M.; Song, Bo

doi:10.2139/ssrn.4240565

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Enhanced Electrical Conductivity and Lithium Ions Diffusion Rate of Lifepo4 by Fe Site and P Site Doping

21 Pages Posted: 7 Oct 2022

See all articles by Zhihua Zhang

Zhihua Zhang

Dalian Jiaotong University - School of Materials Science and Engineering

Bo Song

Harbin Institute of Technology

There are 4 versions of this paper

Abstract

Electronic structure and diffusion mechanism of S/Co/Mn co-doped LiFePO4 system are systematically studied. The doping of S, Co, and Mn produces impurity bands, leading the band gap reduce from 3.593eV in LiFePO4 to 0.190eV, which was conducive to the improvement of its conductivity. The diffusion activation energy of lithium-ion in S/Co/Mn co-doped LiFePO4 decreased from 0.73eV in LiFePO4 to 0.34eV. The diffusion rate of lithium ions increased from 2.7×109cm/s in LiFePO4 to 1.0×1016cm/s after S/Co/Mn co-doping. The results provide a reliable reference for improving the conductivity and the diffusion rate of lithium ions in lithium iron phosphate.

Keywords: LiFePO4, First-principle calculations, doping, conductivity, diffusion rate

Suggested Citation: Suggested Citation

Zhang, Zhihua and Jiao, L.X. and Liang, Y. and Zhu, Y. Z. and Wang, X. L. and Wang, J. J. and Zheng, S. and Cui, Y. and Zhang, Z. H. and He, M. and Song, Bo, Enhanced Electrical Conductivity and Lithium Ions Diffusion Rate of Lifepo4 by Fe Site and P Site Doping. Available at SSRN: https://ssrn.com/abstract=4240565 or http://dx.doi.org/10.2139/ssrn.4240565