中国物理B ›› 2020, Vol. 29 ›› Issue (3): 38202-038202.doi: 10.1088/1674-1056/ab7186

所属专题： SPECIAL TOPIC — Advanced calculation & characterization of energy storage materials & devices at multiple scale

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Computational screening of doping schemes for LiTi2(PO4)3 as cathode coating materials

Yu-Qi Wang(王宇琦), Xiao-Rui Sun(孙晓瑞), Rui-Juan Xiao(肖睿娟), Li-Quan Chen(陈立泉)   

  1. 1 Beijing Advanced Innovation Center for Materials Genome Engineering, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    2 University of Chinese Academy of Sciences, Beijing 100190, China
  • 收稿日期:2019-11-29 修回日期:2020-01-15 出版日期:2020-03-05 发布日期:2020-03-05
  • 通讯作者: Rui-Juan Xiao E-mail:rjxiao@iphy.ac.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 51772321), and the National Key R&D Program of China (Grant No. 2017YFB0701602), and the Youth Innovation Promotion Association, China (Grant No. 2016005). The Shanghai Supercomputer Center provided the computing resources.

Computational screening of doping schemes for LiTi2(PO4)3 as cathode coating materials

Yu-Qi Wang(王宇琦)1,2, Xiao-Rui Sun(孙晓瑞)1,2, Rui-Juan Xiao(肖睿娟)1,2, Li-Quan Chen(陈立泉)1,2   

  1. 1 Beijing Advanced Innovation Center for Materials Genome Engineering, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    2 University of Chinese Academy of Sciences, Beijing 100190, China
  • Received:2019-11-29 Revised:2020-01-15 Online:2020-03-05 Published:2020-03-05
  • Contact: Rui-Juan Xiao E-mail:rjxiao@iphy.ac.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 51772321), and the National Key R&D Program of China (Grant No. 2017YFB0701602), and the Youth Innovation Promotion Association, China (Grant No. 2016005). The Shanghai Supercomputer Center provided the computing resources.

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摘要： In all-solid-state lithium batteries, the impedance at the cathode/electrolyte interface shows close relationship with the cycle performance. Cathode coatings are helpful to reduce the impedance and increase the stability at the interface effectively. LiTi2(PO4)3 (LTP), a fast ion conductor with high ionic conductivity approaching 10-3 S·cm-1, is adopted as the coating materials in this study. The crystal and electronic structures, as well as the Li+ ion migration properties are evaluated for LTP and its doped derivatives based on density functional theory (DFT) and bond valence (BV) method. Substituting part of Ti sites with element Mn, Fe, or Mg in LTP can improve the electronic conductivity of LTP while does not decrease its high ionic conductivity. In this way, the coating materials with both high ionic conductivities and electronic conductivities can be prepared for all-solid-state lithium batteries to improve the ion and electron transport properties at the interface.

关键词: lithium battery materials, high-throughput calculations, density functional theory, virtual screening

Abstract: In all-solid-state lithium batteries, the impedance at the cathode/electrolyte interface shows close relationship with the cycle performance. Cathode coatings are helpful to reduce the impedance and increase the stability at the interface effectively. LiTi2(PO4)3 (LTP), a fast ion conductor with high ionic conductivity approaching 10-3 S·cm-1, is adopted as the coating materials in this study. The crystal and electronic structures, as well as the Li+ ion migration properties are evaluated for LTP and its doped derivatives based on density functional theory (DFT) and bond valence (BV) method. Substituting part of Ti sites with element Mn, Fe, or Mg in LTP can improve the electronic conductivity of LTP while does not decrease its high ionic conductivity. In this way, the coating materials with both high ionic conductivities and electronic conductivities can be prepared for all-solid-state lithium batteries to improve the ion and electron transport properties at the interface.

Key words: lithium battery materials, high-throughput calculations, density functional theory, virtual screening

中图分类号:  (Lithium-ion batteries)

  • 82.47.Aa
31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))