Lithiation of silicon via lithium Zintl-defect complexes from first principles

Article

关键词: ELECTRON-PARAMAGNETIC-RESONANCE;    SEMICONDUCTORS;    TEMPERATURE;    VACANCY;    SYSTEM;    LI;   

DOI  :  10.1103/PhysRevB.87.174108

来源: SCIE

【 摘 要 】

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 itmay aid amorphization of crystalline silicon and form upon delithiation of the silicon anode of a Li-ion rechargeable battery.

【 授权许可】

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