Lithiation of silicon via lithium Zintl-defect complexes

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.

4 pages, 3 figures

References in corpus (5)

• Ab initio Random Structure Searching
• High-pressure phases of silane
• System-size convergence of point defect properties: The case of the silicon vacancy
• Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction
• An ab initio study of intrinsic defects in zirconolite

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• Comparative Computational Study of the Energetics of Li, Na, and Mg Storage in Amorphous and Crystalline Silicon
• Predicting interface structures: From SrTiO${}_3$ to graphene
• Lithiation of Silicon Anode based on Soft X-ray Emission Spectroscopy: A Theoretical Study
• Design for telecom-wavelength quantum emitters in silicon based on alkali-metal-saturated vacancy complexes