Theoretical study of cubic-Li_7La_3Zr_2O_12(001)/LiCoO_2(10-14) interface
Theoretical study of cubic-Li_7La_3Zr_2O_12(001)/LiCoO_2(10-14) interface
复制标题
立方Li_7La_3Zr_2O_12(001)/LiCoO_2(10-14)界面的理论研究
DOI：
10.1557/mrc.2018.33
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发表时间：
2018
影响因子：
1.9
通讯作者：
P. Kaghazchi
中科院分区：
文献类型：
--
作者：
S. P. Jand;P. Kaghazchi
本文用密度泛函理论研究了立方Li_7La_3Zr_2O_12(LLZO)(001)和LiCoO_2(LCO)(10-14)界面的电子结构和原子结构以及离子的再分布。结果表明，晶格失配引起的界面压应变约为12%，导致了LLZO(001)的无序化。然而，即使~13.5%的大拉应变也不影响LCO(10-14)的有序化。Li离子倾向于从LCO和块体LLZO表面迁移，占据LLZO板材最上层的间隙位置。锂离子从LCO到LLZO的转移伴随着电子从前者到后者的转移和带隙状态的形成。
In this work, using density functional theory we study electronic and atomic structure as well as redistribution of ions at the interface between cubic-Li_7La_3Zr_2O_12 (LLZO) (001) and LiCoO2 (LCO) (10-14). It is found that a large lattice-mismatch-induced compressive strain of ~12% at the interface leads to disordering of LLZO (001). However, even a large tensile strain of ~13.5% does not influence ordering of LCO (10-14). Li ions tend to move from the surface of LCO and bulk LLZO to occupy the interstitial sites at the topmost layers of the LLZO slab. Li ion transfer from LCO to LLZO accompanies with electron transfer from the former to the latter and the formation of gap states.