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arXiv · 2001.02042

Diverse fundamental properties in stage-n graphite alkali-intercalation compounds: anode materials of Li+-based batteries

Wei-bang Li·Ngoc Thanh Thuy Tran·Shih-yang Lin·Ming-Fa Lin
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Abstract

The diversified essential properties of the stage-n graphite alkali-intercalation compounds are thoroughly explored by the first-principles calculations. According to their main features, the lithium and non-lithium materials might be quite different from each other in stacking configurations, the intercalated alkali-atom concentrations, the free conduction electron densities, and the atom-dominated & (carbon, alkali)-co-dominated energy bands. The close relations between the alkali-doped metallic behaviors and the geometric symmetries will be clarified through the interlayer atomic interactions, in which the significant alkali-carbon chemical bondings are fully examined from the atom- and orbital-decomposed van Hove singularities. The blue shift of the Fermi level, the n-type doping, is clearly identified from the low-energy features of the density of states. This study is able to provide the partial information about anode of Li+-based battery. There are certain important differences between AC$_6$/AC$_8$ and Li$_8$Si$_4$O$_{12}$.

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Wei-bang Li, Ngoc Thanh Thuy Tran, Shih-yang Lin, Ming-Fa Lin. 2019-12-02. Diverse fundamental properties in stage-n graphite alkali-intercalation compounds: anode materials of Li+-based batteries. https://arxiv.org/abs/2001.02042

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