Theoretical Study of the Effect of Ca Doping on the Electronic Properties of LiCoO₂

Abstract:

Based on the first-principle calculations, we present a study of the effect of Ca doping on the electronic properties of LiCoO₂. Studies of band structure and densities of states show that hole states, which enhance the conductivity of semiconductor appear in the valence bands of Ca-doped material due to the increase of Co⁴⁺ concentration. It is further found that the Ca doping concentration should be controlled within 10 mol% of LiCoO₂ to keep the crystalline structure unchanged. We expect this study might be helpful for synthesizing good conductivity LiCoO₂ by controlling Ca doping.

• Periodical: Advanced Materials Research (Volumes 415-417)
• Pages: 1643-1646
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.415-417.1643
• Online since: December 2011
• Authors: Zhen Hui Sun, Wei Hua Liu, Qi Xin Wan, Dong Mei Li, Zhi Hua Xiong
• Keywords: Conductivity, Electrical Properties, First-Principle, LiCoO₂

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