Computational investigation of lithium intercalation in single-walled zigzag blue phosphorene nanotubes

Based on first principles calculations, the possibility of zigzag single-walled blue phosphorene nanotube (SWBPNT) as anode materials for high-performance lithium-ion batteries is studied. We calculate the adsorption, diffusion properties and cell voltages of lithium intercalation on the inside and outside of SWBPNT and compare them with those in carbon nanotube (CNT) and single-walled Si nanotube (SWSiNT). The results show that the inside of SWBPNT is a fast diffusion channel of lithium compared with the outside of SWBPNT. By calculating the structure parameters, adsorption energy and charge transfer, we study the adsorption of multiple lithium atoms in SWBPNT. The results show that lithium is easier to diffuse and adsorb inside the tubes, which will help to improve the lithium storage capacity of the system. Therefore, SWBPNT has great potential as anode materials for Li-ion batteries.