Adsorption-site-dependent magnetic and electronic properties for single- or double-fluorine-atom adsorbed boron nitride nanotubes and their possible applications in spin filters

Here, by using the first-principles method, magnetic and electronic properties of (6, 0) boron nitride nanotubes fluorinated with single fluorine atom (SF-BNNT) or double fluorine atoms (DF-BNNTs) have been investigated. The numerical results show that the non-magnetic and semiconducting BNNT turns to be ferromagnetic and half metallic after a single fluorine atom adsorption. For DF-BNNTs, all the adsorption configurations show ferromagnetic features. However, the electronic properties of DF-BNNTs are closely dependent on adsorption sites of the F adatoms for DF-BNNTs. With different adsorption configurations, DF-BNNTs can be semiconductors, half metals or even conductors. The spin-dependent current-voltage curves of two-probe devices constructed by SF-BNNT or DF-BNNTs indicate that some of the devices manifest high spin filtering efficiency, which can be attributed to the overlap change for the spin-resolved energy bands of two electrodes. This work is helpful for applications of the BNNT in molecular spintronics. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

The study found that fluorination can alter the magnetic and electronic properties of boron nitride nanotubes, with single fluorine atom adsorption leading to a transition to ferromagnetic half metallic behavior, while different adsorption configurations of double fluorine atoms result in varied electronic properties.