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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