Ultrafast and Directional Diffusion of Lithium in Phosphorene for High-Performance Lithium-Ion Battery

Density functional theory calculations have been performed to investigate the binding and diffusion behavior of Li in phosphorene. Our studies reveal the following findings: (1) Li atom forms strong binding with phosphorus atoms and exists in the cationic state; (2) the shallow energy barrier (0.08 eV) of Li diffusion on monolayer phosphorene along zigzag direction leads to an ultrahigh diffusivity, which is estimated to be 10(2) (10(4)) times faster than that on MoS2 (graphene) at room temperature; (3) the large energy barrier (0.68 eV) along armchair direction results in a nearly forbidden diffusion, and such strong diffusion anisotropy is absent in graphene and MoS2; (4) a remarkably large average voltage…

• AF
  Agency for Science, Technology and Research
• NN
  National Natural Science Foundation of China

  Award: 11304214
• PA
  Priority Academic Program Development of Jiangsu Higher Education Institutions