Li- Site and Metal-Site Ion Doping in Phosphate-Olivine LiCoPO4 by First-Principles Calculation |
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Authors: | LIN Zhi-Ping ZHAO Yu-Jun ZHAO Yan-Ming |
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Affiliation: | Department of Physics, South China University of Technology, Guangzhou 510640School of Physics, Guangdong University of Technology, Guangzhou 510090 |
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Abstract: | We present a first-principles investigation of the crystal and electronic structure as well as the average insertion voltage of the Li-site (by Na and Cr) and metal-site (by isovalent Ni, Zn, Ca, Mg and Mn and aliovalent Cu, Al, In, Mo and Zr) doped LiCoPO4. The results show that both the Li-site doping and metal-site doping may reduce the volume change of the material during Li extraction/reinsertion process. The metal doped at Li-site will block the path of Li ion diffusion. The doping by aliovalent transition metals will introduce defect levels in the energy band. It could influence the conductivity insertion voltage. |
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Keywords: | 82 47 Aa 71 20 -b 71 15 Mb 61 50 Ah |
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