【摘要】 设计优良的电极材料是提高锂离子电池性能的关键．二维材料作为金属离子电池的电极，具有存容量高、电子/离子电导性能优异的特征，在储能领域显示出广阔的应用前景．采用第一性原理计算，探索二维CrSi₂P₄和CrSiGeP₄单层作为锂离子电池电极材料的可行性，并阐明这种结构在提高电池性能方面的优势．基于此，建立了CrSi₂P₄和CrSiGeP₄单层模型，并对其电子特征进行了分析．结果表明，二维Cr Si₂P₄单层是窄带隙半导体材料，且具有良好的稳定性和较高的离子电导能力（锂离子扩散能垒为0.17 eV）；二维CrSiGeP₄单层的带隙比Cr Si₂P₄单层小（0.14 eV），其结构稳定性和离子电导能力（0.72 eV）都低于CrSi₂P₄单层．因此，CrSi₂P₄单层有望成为一种极具吸引力的锂离子电池电极材料，为新材料在电池领域的应用提供了前期理论探索．更多还原

【Abstract】 Designing excellent electrode materials is the key challenge to improve the performance of lithium-ion batteries（LIBs）.As the electrodes of metal ion batteries,two-dimensional material has the characteristics of high storage capacity and excellent electron/ion conductance,which shows broad application prospect in the field of energy storage.Use first-principles calculations to explore the possibility of two-dimensional CrSi₂P₄ and CrSiGeP₄monolayers as electrode materials for lithium-ion batteries,and illustrate the advantages of this structures in improving battery performance.On this basis,have established models of CrSi₂P₄ and CrSiGeP₄ monolayers and analyzed their electronic characteristics.The results show that the 2D CrSi₂P₄ monolayer is a narrow band gap semiconductor material with good stability and high ion conductivity（lithium ion diffusion energy barrier is 0.17eV）.The 2D CrSiGeP₄ monolayer has a smaller band gap（0.14 eV）than the CrSi₂P₄ monolayer,and its structural stability and ionic conductivity（0.72 eV）are poorer than that of the CrSi₂P₄ monolayer.Therefore,CrSi₂P₄is expected to become a very attractive electrode material for lithium-ion batteries,providing a preliminary theoretical exploration for the application of new materials in the battery field.更多还原