Computational screening of doping schemes for LiTi_2(PO_4)_3 as cathode coating materials |
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Authors: | Yu-Qi Wang Xiao-Rui Sun Rui-Juan Xiao Li-Quan Chen |
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Affiliation: | (Beijing Advanced Innovation Center for Materials Genome Engineering,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;University of Chinese Academy of Sciences,Beijing 100190,China) |
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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. |
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Keywords: | lithium battery materials high-throughput calculations density functional theory virtual screening |
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