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

作　　者：Guoqing Wang Wenjing Qin Jing Shi 王国庆;秦文静;石晶(Department of Physics,Jiangxi Normal University,Nanchang 330022,China;Institute of Fundamental and Frontier Sciences,University of Electronic Science and Technology of China,Chengdu 610054,China)

机构地区：[1]Department of Physics,Jiangxi Normal University,Nanchang 330022,China [2]Institute of Fundamental and Frontier Sciences,University of Electronic Science and Technology of China,Chengdu 610054,China

出　　处：《Chinese Physics B》2021年第4期394-401,共8页中国物理B（英文版）

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

摘　　要：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.

关 键 词：Janus Mo SSe monolayer strain effect specific capacity migration behavior 

分 类 号：TB34[一般工业技术—材料科学与工程] TM912[电气工程—电力电子与电力传动]