层状SnSe2材料中锂离子吸附和迁移的第一性原理研究

doi:10.7523/j.issn.2095-6134.2018.06.004

摘要/Abstract

摘要： 使用第一性原理方法系统地计算研究层状SnSe₂材料中锂离子吸附和迁移。发现锂原子在SnSe₂表面被强烈吸附，结合能（>3eV）显著大于石墨烯、磷烯、MoS₂等二维层状材料。Bader电荷分析表明锂原子的几乎整个2s电子电荷都转移给了SnSe₂，锂原子以正离子的形式存在。单层SnSe₂表面锂离子的迁移势垒为0.197eV，低于石墨烯、MoS₂等二维层状材料。基于单层SnSe₂的锂离子电池理论，平均开路电压为3.05V。此外，锂离子的插入也带来了从半导体态向金属态的转变，从而具有较好的电导率。这些发现增进了对层状过渡金属二硫化物材料中锂离子吸附性质和迁移机制的理解。

关键词: 二硒化锡, 锂离子吸附, 锂离子迁移, 第一性原理计算

Abstract: The properties of Li-ion adsorption and migration in layered SnSe₂ are systematically investigated using the first principle calculations. It is found that the Li atoms are adsorbed strongly on substrate SnSe₂, and the binding energy (>3eV) is significantly higher than those on graphene, phosphorene, MoS₂, and some other two-dimensional (2D) layered materials. Bader charge analysis reveals that almost the whole charge of 2s electron of the Li atom transfers to substrate SnSe₂ and Li exists in the cationic state. The Li-ion migration energy barrier for monolayer SnSe₂ is 0.197eV, which is significantly lower than those for graphene, MoS₂, and other 2D materials. The average open-circuit voltage of 3.05V is predicted in the monolayer SnSe₂-based Li-ion battery. The Li intercalation also leads to a transition from semiconductor to metallic state and gives rise to a good electrical conductivity. These findings provide insights into the Li-ion adsorption properties and migration mechanism in layered transition-metal dichalcogenide.

Key words: SnSe₂, Li-ion adsorption, Li-ion migration, first principle calculation

中图分类号:

O469

方林灿, 郝宽荣, 闫清波, 郑庆荣. 层状SnSe₂材料中锂离子吸附和迁移的第一性原理研究[J]. 中国科学院大学学报, 2018, 35(6): 735-742.

FANG Lincan, HAO Kuanrong, YAN Qingbo, ZHENG Qingrong. Adsorption and migration of Li-ion in layered SnSe₂: a first principle study[J]. , 2018, 35(6): 735-742.

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层状SnSe₂材料中锂离子吸附和迁移的第一性原理研究

Adsorption and migration of Li-ion in layered SnSe₂: a first principle study

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