Research on application properties of semiconductor optoelectronic material B2S3 in ion battery
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摘要: 为了满足新型可再生能源技术对电极材料具有合适的结构、电子和机械性能的要求, 采用第一性原理, 计算研究了具有动态、机械和热稳定性B2S3半导体光电材料的电化学性能及其潜在应用。结果表明, 作为阳极材料，B2S3单层具有合适的存储容量(Li: 227.2 mAh/g；Na: 340.8 mAh/g)、超低扩散势垒(Li: 0.23 eV；Na: 0.14 eV)和低平均开路电压(Li: 0.515 eV；Na: 0.162 eV)，在充放电过程中具有相对较小的晶格变化(Li: 2.5%；Na: 2.1%)；在不同浓度的锂/钠离子吸附下，B2S3单层的金属特性保持不变，具有良好的导电性和电池运行稳定性，表明B2S3半导体光电材料是一种有吸引力的锂/钠离子电池阳极候选材料。B2S3单层的优异特性可促使进一步探索其作为锂/钠离子电池阳极材料的应用。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 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.
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Keywords:
- materials /
- Li/Na ion batteries /
- density functional theory /
- B2S3
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图 1 a—B2S3结构的模型示意图 b—B2S3结构的键角
Figure 1. a—model diagram of B2S3 structure b—bond angle of B2S3 structure
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图 5 a—B2S3表面的吸附位点 b—吸附位点侧视图
Figure 5. a—adsorption sites on the surface of B2S3 b—side view of adsorption sites
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图 6 单个锂/钠离子吸附在B2S3单层的投影态密度
Figure 6. Projection statedensity for single Li/Na ion adsorption on B2S3 monolayer
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图 7 锂/钠离子在B2S3表面吸附的差分电荷密度
Figure 7. Differential charge density of Li/Na ions adsorbed on B2S3 surface
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图 11 开路电压与B2S3吸附的锂/钠离子个数的关系
Figure 11. Open-circuit voltage vs. Li/Na number adsorbed by B2S3
表 1 锂/钠离子对B2S3表面的吸附位置、吸附能、电荷转移量和吸附高度
Table 1 Adsorption position, adsorption energy, charge transfer amount, and adsorption height of Li/Na ions on the B2S3 surface
metal adsorption position adsorption evergy/eV charge transfer amount|e| adsorption height/nm Li H1 -0.7 0.82 0.135 H2 -0.58 0.86 0.144 Na H1 -0.48 0.84 0.125 H2 -0.27 0.83 0.129 TB -0.11 0.88 0.142 
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