Hydrogenated borophene/blue phosphorene: A novel two-dimensional donor-acceptor heterostructure with shrunken interlayer distance as a potential anode material for Li/Na ion batteries

We theoretically designed a novel two-dimensional (2D) donor-acceptor heterostructure, hydrogenated borophene (HB)/blue phosphorene (BP), with a very short interlayer distance (2.38 angstrom). The molecular dynamics simulations indicate that the HB/BP heterostructure exhibits the high dynamic stability. Besides, we also explored the possibility of using HB/BP heterostructure as a potential anode for Li/Na-ion batteries (LIBs/NIBs) by performing density functional theory. Our results indicate that the HB/BP heterostructure has large adsorption energies (2.61 eV for Li and 2.17 eV for Na), low diffusion barriers (0.11 eV for Li and 0.10 eV for Na) and high storage capacities (1520 mAh/g for Li and 719 mAh/g for Na). Moreover, when the storage capacity reaches the maximum, the interlayer distances of the HB/BP heterostructure can shrink to about 2.27 angstrom, which can buffer the anode volume change during charging/discharging of the battery. These excellent characteristics show that HB/BP heterostructure can be a new choice as anode material for LIBs/NIBs.

Automated summary

The HB/BP heterostructure exhibits high dynamic stability in molecular dynamics simulations, and shows large adsorption energies, low diffusion barriers, and high storage capacities in density functional theory calculations, indicating its potential as a new choice for anode material in LIBs/NIBs.