The Effect of Boron and Nitrogen Doping in Electronic, Magnetic, and Optical Properties of Graphyne

Abstract

The electronic, magnetic, and optical properties of boron- and nitrogen-doped graphyne have been investigated with various doping positions and concentrations of boron and nitrogen atoms. We have explored how the presence of a single dopant atom changes the conductivity of doped graphyne from the semiconducting to metallic one. The boron atom at the chain site introduces spin polarization which is in the ferromagnetic (FM) ground state for minimal boron concentration and in the antiferromagnetic (AFM) ground state for an increasing number of boron atoms in the unit cell. We have examined the origin of spin polarization which increases with increasing dopant concentration. Our optical spectra show that the interband transition takes place in the low energy regime. Due to the presence of dopant atom, the absorption spectra extend from the infrared region to the UV region and exhibit a strong peak. The reflectivity and energy loss spectra derived the plasmon energy for these systems where the reflectivity displays a sharp decline.