The
heterostructured
electrodes assembled with various two-dimensional materials break
the limitation of the restricted properties of individual building
blocks and combine the advantages of single material systems. Here,
we design a novel blue phosphorus (BP)/borophene heterostructure by
combing BP and borophene monolayers together. We investigate the adsorption
and diffusion of Li along the outside surfaces and the interlayer
of BP/borophene to assess its suitability as the Li-ion battery anode
material. It is revealed that the BP/borophene heterostructure possesses
excellent structural stability and high mechanical stiffness. In contrast
to the semiconductor character of pristine BP monolayer, BP/borophene
is metallic. The adsorption energy of Li on the BP side of the BP/borophene
heterostructure is higher than that on the BP monolayer, and Li adsorption
on the borophene side of the BP/borophene system is also stronger
than that on the borophene monolayer. In addition, the BP/borophene
heterostructure possesses a specific capacity of 1019 mA h g–1, which is larger than those of pristine BP monolayer and other BP-based
heterostructures. Moreover, it is found that the energy barriers are
relatively low as Li diffuses in the BP/borophene. Given these advantages,
that is, large adsorption energies, low diffusive energy barriers,
high capacity, and electrical conductivity, we conclude that the BP/borophene
heterostructure can be an excellent candidate as anode material for
Li-ion batteries.