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

doi:10.7523/j.issn.2095-6134.2018.06.004

Abstract

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

CLC Number:

O469

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

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