Structural Damage of Few-Layer Silicene in Vertical and Parallel Lithiations
Structural Damage of Few-Layer Silicene in Vertical and Parallel Lithiations
复制标题
垂直和平行锂化中少层硅烯的结构损伤
DOI：
10.1149/2.1051914jes
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发表时间：
2019
影响因子：
3.9
通讯作者：
Chen Min
中科院分区：
文献类型：
--
作者：
Yao Mingze;Ai Liqiang;Zhou Yusi;Ma Jihan;Chen Min
少层硅烯是一种很有前途的锂离子电池负极材料。在这项工作中，结构损伤的少层硅烯在垂直和平行的锂化过程中进行了研究，使用反应力场分子动力学模拟。模拟结果表明，在一定的锂化程度内，少层硅烯的层状结构在平行锂化过程中被严重破坏，但在垂直锂化过程中可以保持。在锂化过程中，锂原子有两种典型的反应路径，即损伤路径和迁移路径。在损伤路径中，Li原子与表面的Si原子形成Li-Si（Si）键并参与结构损伤。在迁移过程中，Li原子迁移到少层硅烯中，并与内层Si原子形成Li-Si键。在垂直方向上，迁移路径的能垒高度显著低于损伤路径，而在平行方向上，它们的能垒高度相似。锂原子在平行锂化过程中倾向于破坏路径，在垂直锂化过程中倾向于迁移路径。由于少层硅烯的边缘面积有限，平行锂化的可能性相对较低。减小硅烯片的高度，增大硅烯片的宽度和长度，可以提高硅烯阳极的循环性能。
Few-layer silicene is a promising anode material for lithium (Li) ion batteries. In this work, the structural damage of few-layer silicene in vertical and parallel lithiation processes are investigated using reactive force field molecular dynamics simulations. Simulation results showed that within a certain degree of lithiation, the layered structure of few-layer silicene is severely damaged during parallel lithiation but can be preserved during vertical lithiation. During lithiation, Li atom has two typical reacting paths, namely, damaging and migrating paths. In the damaging path, Li atoms form Li-Si (Silicon) bonds with Si atoms at the surface and participate in structural damage. In the migrating path, Li atoms migrate into the few-layer silicene and form Li-Si bonds with the inner Si atoms. The migrating path has significantly lower energy barrier height than the damaging path in vertical direction, whereas their energy barriers have similar height in the parallel direction. Li atoms prefer the damaging path during parallel lithiation and the migrating path during vertical lithiation. As the edge area of few-layer silicene is limited, the probability of parallel lithiation is relatively low. Reducing the height and enlarging the width and length of few-layer silicene pieces might improve the cyclability of silicene anodes.
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影响因子：
3
作者：
Martínez, JM;Martínez, L
通讯作者：
Martínez, L
影响因子：
3.9
作者：
A. Galashev;K. Ivanichkina
通讯作者：
A. Galashev;K. Ivanichkina
硅烯中点缺陷的结构、迁移率、电子和磁性
影响因子：
6.7
作者：
Gao, Junfeng;Zhang, Junfeng;Zhao, Jijun
通讯作者：
Zhao, Jijun
影响因子：
38.3
作者：
Chan, Candace K.;Peng, Hailin;Cui, Yi
通讯作者：
Cui, Yi
影响因子：
4.1
作者：
PLIMPTON, S
通讯作者：
PLIMPTON, S