1305.6265 (Andrew J. Morris et al.)

Lithiation of silicon via lithium Zintl-defect complexes    [PDF]

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

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.

View original: http://arxiv.org/abs/1305.6265