The pursuit for increasing storage capacities of metal ion batteries is directly linked with the search for technologically superior next generation electrode materials. In this context, ab-initio first-principles calculations provide the means for exploring and designing novel 2D materials that can enhance energy storage capacities. In this work, we employ density functional theory calculations to draw a rationale for graphene-like B₃P monolayer which shows high dynamical, thermal and mechanical stability. Our calculations predict larger cohesive energies of 2D B₃P monolayer as compared to the well-known 2D boron-phosphide and recently predicted borophosphene, indicating its easy experimental synthesis as a graphene-like monolayer. Using both DFT and the thermodynamic energy decomposition scheme, we show that B₃P with large lattice parameters and intrinsic metallicity is a potentially excellent 2D material for applications in energy storage devices. The results of our first-principles calculations designate B₃P as a superior anode material owing to its high theoretical capacity for both Li and Na ion batteries combined with good open-circuit voltages and low metal ion migration barriers for Li and Na ions. Furthermore, sustained metallicity and thermal stability under loaded intermediate metal ion content indicates B₃P monolayer to be a promising 2D material for extending battery operating cycles.

对提高金属离子电池存储容量的追求与寻求技术上先进的下一代电极材料直接相关。在这种情况下，从头开始的第一性原理计算为探索和设计可以增强能量存储能力的新型2D材料提供了手段。在这项工作中，我们采用密度泛函理论计算得出了石墨烯状B ₃ P单层的理论依据，该层表现出很高的动态，热和机械稳定性。我们的计算预测了2D B _3的较大内聚能与众所周知的2D磷化硼和最近预测的硼膦相比，P单层很容易进行实验合成，类似于石墨烯状单层。使用DFT和热力学能量分解方案，我们表明具有大晶格参数和本征金属性的B ₃ P是用于储能设备的潜在优秀2D材料。我们的第一性原理计算结果将B ₃ P指定为优良的阳极材料，这是因为其对Li和Na离子电池均具有很高的理论容量，并具有良好的开路电压和对Li和Na离子的低金属离子迁移势垒。此外，在负载的中间金属离子含量下持续的金属性和热稳定性表明B ₃P单层膜将成为有望延长电池工作周期的2D材料。