Effect of strain on electrochemical performance of Janus MoSSe monolayer anode material for Li-ion batteries: First-principles study

doi:10.1088/1674-1056/abca24

Abstract First-principles calculations are performed to investigate the effect of strain on the electrochemical performance of Janus MoSSe monolayer. The calculation focuses on the specific capacity, intercalation potential, electronic structure, and migration behavior of Li-ion under various strains by using the climbing-image nudged elastic band method. The result shows that the specific capacity is nearly unchanged under strain. But interestingly, the tensile strain can cause the intercalation potential and Li-ion migration energy barrier increase in MoSSe monolayer, whereas the compressive strain can lead to the intercalation potential and energy barrier decreasing. Thus, the rate performance of the MoSSe anode is improved. By analyzing the potential energy surface of MoSSe surface and equilibrium adsorption distance of Li-ion, we explain the physical origin of the change in the intercalation potential and migration energy barrier. The increase of MoSSe potential energy surface and the decrease of adsorption distance caused by tensile strain are the main reason that hinders Li-ion migration.

Keywords: Janus MoSSe monolayer strain effect specific capacity migration behavior

Received: 29 July 2020
Revised: 16 October 2020
Accepted manuscript online: 13 November 2020

PACS:	63.20.dk	(First-principles theory)
	62.25.-g	(Mechanical properties of nanoscale systems)
	73.22.-f	(Electronic structure of nanoscale materials and related systems)

Fund: Project supported by the Education Department of Jiangxi Province, China (Grant No. GJJ160337).

Corresponding Authors: ^†Corresponding author. E-mail: shijing_scu@163.com

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Guoqing Wang(王国庆), Wenjing Qin(秦文静), and Jing Shi(石晶) Effect of strain on electrochemical performance of Janus MoSSe monolayer anode material for Li-ion batteries: First-principles study 2021 Chin. Phys. B 30 046301

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Effect of strain on electrochemical performance of Janus MoSSe monolayer anode material for Li-ion batteries: First-principles study

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