In order to meet the requirements of new renewable energy technologies for electrode materials with appropriate structural,electronic,and mechanical properties,first principles calculations were used to study the electrochemical properties and potential applications of B2S3 semiconductor optoelectronic materials with dynamic,mechanical,and thermal stability.The research results indicate that as an anode material,B2S3 monolayer has suitable storage capacity(Li:227.2 mAh/g;Na:340.8 mAh/g),ultra-low diffusion barrier(Li:0.23 eV;Na:0.14 eV),and low average open circuit voltage(Li:0.515 eV;Na:0.162 eV).It has relatively small lattice changes(Li:2.5％;Na:2.1％)during charge and discharge processes.Under different concentrations of lithium/sodium ion adsorption,the metal properties of B2S3 monolayer remain unchanged,exhibiting good conductivity and battery stability.This study indicates that B2S3 semiconductor optoelectronic material is an attractive anode candidate material for lithium/sodium ion batteries.The excellent properties of B2S3 monolayer can further explore its application as an anode material for lithium/sodium ion batteries.
关键词
材料/锂/钠离子电池/第一性原理/B2S3
Key words
materials/Li/Na ion batteries/density functional theory/B2S3
万方数据