Magnetic and electronic properties of Li-, Be-, B- and F- doped C3N4: Ab initio calculations

The structural, electronic and magnetic properties of Li, Be, B and F-doped carbon nitrides with β-C3N4, defect zinc-blende and tetragonal structure are studied by using first-principle's method. The investigation was done using the (FPLAPW) method where the exchange-correlation potential was calculated with the frame of GGA by Perdew et al. (Phys. Rev. Lett. 77 (1996) 3865). The possibility of half-metallic ferromagnetism in Li, Be, B and F-doped C3N4 were analyzed by electronic band structure and density of states calculations. We found that FC5N8 monoclinic and BeC5N8 tetragonal phase exhibits a complete half-metallic characteristic with a total spin moment of 1.00μB and 3.00μB, and energy band gap of (Eg ↓ = 0.5eV) and (Eg ↑ = 2.6 eV), respectively. These results may be of interest for spintronic applications.