First-Principles Study of Lithium Absorption in Boron- or Silicon-Doped Single-Walled Carbon Nanotubes

Abstract

The lithium absorption energies and electronic structures of boron- or silicon-doped single-walled carbon nanotubes (SWCNT) were investigated using first-principles calculations based on the density-functional theory. As B and Si doping carbon nanotubes, the lithium atom adsorption energies decrease. The effects of B and Si doping are different on the lithium atomic adsorption. B-doping forms an electron-deficient structure in SWCNT. While the Si-doping forms a highly reactive center. The calculations suggest that boron- and silicon-doping in SWCNT will improve Li absorption performance.