Blue phosphorene (blue-P) possesses superior adsorption capability to Li/Na atoms and its puckered graphene-like surface can provide sufficient space for Li/Na storage. However, its wide bandgap, low stiffness and chemical sensitivity restrict its further application as anode in Li/Na-ion batteries (LIBs/NIBs). Recently, the novel C₃N monolayer with great mechanical, thermodynamic and electrical properties has been synthesized. Thus, we construct the C₃N/blue-P (C₃N/P) heterostructure consisting of C₃N monolayer and blue-P monolayer to overcome the inherent defects in blue-P. The geometric, mechanical, electronic and electrochemical properties of C₃N/P as anode material in LIBs/NIBs have been systematically studied by the first-principle computations. Our computations show that compared with blue-P monolayer, the C₃N/P has better mechanical properties, lower band gap and stronger adsorption energy for Li/Na. Furthermore, it is predicted that the C₃N/P has low diffusion barriers of 0.17 and 0.10 eV, low open circuit voltage of 0.54 and 0.35 V and high theoretical specific capacities 333 and 658 mAh/g for Li and Na, respectively. All of these characteristics ensure that the C₃N/P could serve as an ideal anode material for LIBs/NIBs, especially for NIBs.

蓝色磷光体（blue-P）对Li / Na原子具有优异的吸附能力，其皱褶状的石墨烯状表面可为Li / Na的存储提供足够的空间。但是，它的带隙宽，低刚度和化学敏感性限制了它在Li / Na离子电池（LIB / NIB）中作为阳极的进一步应用。最近，已经合成了具有良好的机械，热力学和电学性质的新颖的C ₃ N单层。因此，我们构建了由C ₃ N单层和blue-P单层组成的C ₃ N / blue-P（C ₃ N / P）异质结构，以克服blue-P中的固有缺陷。C ₃的几何，机械，电子和电化学性质N / P作为LIBs / NIBs中的阳极材料已通过第一性原理计算得到了系统的研究。我们的计算表明，与blue-P单层相比，C ₃ N / P具有更好的机械性能，较低的带隙和对Li / Na的较强吸附能。此外，据预测，C ₃ N / P分别具有0.17和0.10 eV的低扩散势垒，0.54和0.35 V的低开路电压以及Li和Na的高理论比容量333和658 mAh / g。所有这些特性确保C ₃ N / P可以用作LIB / NIB，尤其是NIB的理想阳极材料。