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arXiv · 1305.6265

Lithiation of silicon via lithium Zintl-defect complexes

Andrew J. Morris·R. J. Needs·Elodie Salager·C. P. Grey·Chris J. Pickard
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Abstract

An extensive search for low-energy lithium defects in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method shows that the four-lithium-atom substitutional point defect is exceptionally stable. This defect consists of four lithium atoms with strong ionic bonds to the four under-coordinated atoms of a silicon vacancy defect, similar to the bonding of metal ions in Zintl phases. This complex is stable over a range of silicon environments, indicating that it may aid amorphization of crystalline silicon and form upon delithiation of the silicon anode of a Li-ion rechargeable battery.

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Andrew J. Morris, R. J. Needs, Elodie Salager, C. P. Grey, Chris J. Pickard. 2013-05-27. Lithiation of silicon via lithium Zintl-defect complexes. https://doi.org/10.1103/physrevb.87.174108

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