Investigation of the electronic structure, magnetic, and optical characteristics of Ni-doped boron nitride nanotube

First-principles density functional calculations were implemented to study the electronic structure, optical, and magnetic properties of (10,0) Ni-combined boron nitride BN nanotubes. BNNTs were substituted with Ni to afford the formula B1-xNixN at (x) contents of 0.05, 0.10, 0.15, 0.20, and 0.25. The obtained calculations showed that pristine BNNTs have an extensive band gap of 4.12 eV. Incorporating Ni atoms in the BNNTs reduced the energy gap by generating additional states beyond the Fermi level in the conduction band. Additionally, nickel dopants can cause magnetism in BNNTs, leading to a split in the density of states. The polarized DOS diagram typically displays noticeably different distributions, indicating that the Ni-incorporated material exhibits magnetic properties. Optical calculations revealed that the pristine BNNT does not have an absorption edge in the visible light region. Introducing Ni can increase the absorption coefficient of B1-xNixN nanotubes in the visible and infrared regions of the spectrum, thereby enhancing the material’s ability to conduct electrical current.