Enhanced Li Adsorption in Single‐Walled Blue Phosphorus Nanotubes by B, C, N, and Si‐Doping

Abstract

The lithium adsorption energies, electronic structures, and properties for single‐walled blue phosphorus nanotubes (SWBPNTs) doped with B, C, N, and Si upon Li intercalation on the inside and outside surfaces are investigated using density functional methods. It is found that the dopants of B, C, N, and Si have negative formation energies. The structure and properties of the SWBPNT will undergo certain changes after doping. Due to the interaction of dopant atoms and P atoms, the bandgap of the nanotubes doped with B and N will be reduced, and the nanotubes doped with C and Si have defects (dopant) state in the forbidden band. For the dopant atoms in SWBPNT, B and Si lose electrons, while C and N gain electrons. Compared with pristine SWBPNT, when Li is adsorbed internal to the tube, the lithium adsorption energies in the doped SWBPNT have a larger negative value, especially for C and Si doping. Consequently, our work suggests that the B‐, C‐, N‐, and Si‐doped SWBPNT have the capability to enhance the Li adsorption capacity.