Black phosphorene/blue phosphorene van der Waals heterostructure: a potential anode material for lithium-ion...

Van der Waals (vdW) heterostructure-based electrodes have invoked tremendous research interest due to their intriguing properties and their capability to break the limitations of the restricted properties of single-material systems. Herein, based on first-principles approaches, we propose that the black phosphorene/blue phosphorene (BLK-P/BLE-P) vdW heterostructure can be a capable anode material for power-driving lithium-ion batteries (LIBs), as it exhibits a large theoretical capacity, together with a relatively strong binding strength compared with the individual BLK-P and BLE-P monolayers. Our calculation results show that the Li adatom prefers to intercalate into the interlayer of the BLK-P/BLE-P vdW heterostructure due to the synergistic interfacial effect, resulting in a high binding strength and a diffusivity comparable to the BLK-P and BLE-P monolayers. Subsequently, the theoretical specific capacity is found to be as high as 552.8 mA h g^-1, which can be attributed to the much higher storage capacity of Li adatoms in the BLK-P/BLE-P vdW heterostructure. Furthermore, electronic structure calculations reveal that a large amount of charge transfer assists in semiconductor to metallic transition upon lithiation, which would ensure good electrical conductivity. These simulations prove that the BLK-P/BLE-P heterostructure has great potential in LIBs and is essential for future battery design.