Theoretical Prediction of Blue Phosphorene/Borophene Heterostructure as a Promising Anode Material for Lithium-Ion Batteries

Abstract

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.

Adsorption and diffusion of lithium ions on lead‐free two‐dimensional halide perovskite surface toward energy storage applications

“…The theoretical capacity of Cs 2 CuBr 4 is estimated based on the incorporation of the lithium ions in the unit cell 60 . The theoretical capacity of Cs2CuBr4 is predicted to be 1064 mAh g −1 assuming the A‐site species if fully substituted, which is larger than the capacity of 2D materials such as siligraphene and blue phosphorene/borophene (1019 mAh g −1 ) 60,61 . The experimental capacity of the stable 2D Cs 2 CuBr 4 ‐based hybrid perovskite is estimated to be 630 mAh g −1 ; the discrepancy is ascribed to the neglect of the structural distortion in the optimized structure which indicates the instability during the lithiation.…”

2D Boron Sheets: Structure, Growth, and Electronic and Thermal Transport Properties

“…In the future, another extensive application of borophene may focus on battery. [141][142][143][144][145][146] Figure 31a shows the optimized configurations of two Li 2 S motifs on borophene. [142] The Li 2 S motif is likely to adopt well arrangement on borophene with strong adsorption energy.…”

Point Defects in Blue Phosphorene

“…2 The effects of doping, [3][4][5] functionalization, [6][7][8][9] and heterostructure formation, [10][11][12][13][14][15] including external stimuli such as strain and electric field, on the electronic and magnetic properties of BlueP are known from first-principles calculations, indicating that it is a promising 2D material. Various investigations have explored the potential in nanoelectronic devices, 16 photodetectors, 17 energy storage, 15,[18][19][20][21] gas sensors, [22][23][24] and superconductors. 25 While BlueP can be grown by molecular beam epitaxy on the Au(111) surface, 26,27 defects are inevitable during synthesis of 2D materials.…”