Theoretical prediction of anode materials in Li-ion batteries on layered black and blue phosphorus

  • Li Q
  • Duan C
  • Wan X
 et al. 
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Black phosphorus (P) has been considered as a promising candidate for
anodes due to its ability to absorb a large amount of Li atoms.
Unfortunately, lithiation of bulk black P induces huge structural
deformation, which limits its application. Here, on the basis of the
density functional theory calculation, we predict that the newly found
two-dimensional (2D) black and blue P are good electrodes for
high-capacity lithium-ion batteries. Our theoretical calculations
indicate that, in contrast to bulk black P, the monolayer and
double-layer black and blue P can maintain their layered structures
during lithiation and delithiation cycles. Moreover, it is found that Li
diffusion on the surfaces of black and blue P has relatively low energy
barriers (and blue P possess high charge capacities.

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  • Qing Fang Li

  • Chun Gang Duan

  • X. G. Wan

  • Jer Lai Kuo

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