For ion batteries, the choice of electrode materials is very important. Over the years, it has attracted more and more attention. In this study, we propose a new anode material for the Li-ion batteries which is silicon-doped (Si-doped) blue phosphorene (BP). Using the first-principles calculation method, we study the geometry, adsorption energy, diffusion barrier, mechanical strength, specific capacity and charge transfer of lithium adsorbed on a single-layer Si-doped BP surface. The results show that the diffusion of Li in the armchair and zigzag directions on Si_0·125P_0.875 is 1.04 and 0.55 eV, while the diffusion in the armchair and zigzag directions on Si_0·25P_0.75 is 1.00 and 0.64 eV. Similarly, the theoretical specific capacities of the two Si-doped BP are 875 mAhg⁻¹(Si_0·125P_0.875) and 886 mAhg⁻¹(Si_0·25P_0.75), which are greater than the pure single-layer BP anode in a Li-ion battery. In addition, during the insertion or diffusion of Li, the structural integrity of Si-doped BP can be well maintained. Therefore, it can be concluded that Si-doped BP is an excellent candidate material for Li-ion battery anodes.

对于离子电池，电极材料的选择非常重要。多年来，它吸引了越来越多的关注。在这项研究中，我们提出了一种用于锂离子电池的新型阳极材料，该材料是硅掺杂（Si掺杂）的蓝色磷（BP）。使用第一性原理计算方法，我们研究了单层掺硅BP表面吸附的锂的几何形状，吸附能，扩散势垒，机械强度，比容量和电荷转移。结果表明，Li在Si _0·125 P _0.875上的扶手椅和Z字形方向的扩散分别为1.04和0.55 eV，而在Si _0·25 P _0.75上的扶手椅和Z字形方向的扩散。是1.00和0.64 eV。同样，两个掺Si BP的理论比容量分别为875 mAhg ^-1（Si _0·125 P _0.875）和886 mAhg ^-1（Si _0·25 P _0.75），大于纯单层BP锂离子电池中的阳极。另外，在Li的插入或扩散期间，可以很好地保持Si掺杂的BP的结构完整性。因此，可以得出结论，掺杂Si的BP是锂离子电池阳极的极好的候选材料。