Abstract:
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 B
2S
3 semiconductor optoelectronic materials with dynamic, mechanical, and thermal stability. The research results indicate that as an anode material, B
2S
3 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 B
2S
3 monolayer remain unchanged, exhibiting good conductivity and battery stability. This study indicates that B
2S
3 semiconductor optoelectronic material is an attractive anode candidate material for lithium/sodium ion batteries. The excellent properties of B
2S
3 monolayer can further explore its application as an anode material for lithium/sodium ion batteries.