An artificial solid electrolyte interface (SEI) provides an effective way to solve the instability of the metal lithium anode interface, avoid the growth of lithium dendrites and alleviate the interface fluctuations caused by volume expansion. A first principles method was used to calculate the stability of the double-layer SEI of nitrogen-doped graphene composites with lithium nitride (NGs/Li₃N), including low-concentration doped graphene (NG-1, NG-2 and NG-3) with nitrogen atoms (1–3), graphene nitride (C₂N) and graphite phase carbon nitride (g-C₃N₄) in the doped state. The adsorption and migration of lithium ions on the surface and interface of the heterostructure and the ability of the critical tensile strain to regulate the diffusion of lithium at the interface of the heterostructure were calculated. The optimal diffusion path of the NG-2/Li₃N heterostructure graphene terminal and the interface is the same. The difference (0.114 eV) in the diffusion energy is the smallest. Under mechanical strength, the NG-2/Li₃N heterostructure limits the interface deformation caused by the adsorption of lithium and increases the stability of the adsorption of lithium at the interface. A nitrogen-doped graphene composite lithium nitride layered SEI exhibiting a synergistic interface effect was constructed to regulate the deposition of lithium and inhibit the growth of dendrites.

人工固体电解质界面（SEI）为解决金属锂负极界面的不稳定性、避免锂枝晶的生长和缓解体积膨胀引起的界面波动提供了有效的方法。使用第一性原理方法计算氮掺杂石墨烯与氮化锂 (NGs/Li ₃ N)复合材料的双层 SEI 的稳定性，包括低浓度掺杂石墨烯 (NG-1、NG-2 和 NG- 3) 含氮原子 (1–3)、氮化石墨烯 (C ₂ N) 和石墨相氮化碳 (gC ₃ N ₄) 处于掺杂状态。计算了锂离子在异质结构表面和界面上的吸附和迁移，以及临界拉伸应变调节异质结构界面处锂扩散的能力。NG-2/Li ₃ N异质结构石墨烯末端与界面的最佳扩散路径相同。扩散能的差异 (0.114 eV) 最小。在机械强度下，NG-2/Li ₃N异质结构限制了锂吸附引起的界面变形，增加了界面吸附锂的稳定性。构建了具有协同界面效应的氮掺杂石墨烯复合氮化锂层状 SEI 以调节锂的沉积并抑制枝晶的生长。