Interstitial boron doping effects on the electronic and magnetic properties of graphitic carbon nitride materials

highlights
• Boron doping effects on the geometrical and electronic structures of g-C3N4 and g-C4N3 have been studied by density functional theory.
• The results indicate that boron atoms can be easily doped in g-C4N3 rather than g-C3N4.
• Boron doping causes a significant changing of the electronic structure of g-C4N3 system which changes from half-metallicity to metallicity and from magnetism to non-magnetism.

Using first-principles calculations based on density functional theory, we explore the interstitial boron doping effects on the geometrical and electronic structures of graphitic carbon nitrides (g-C3N4 and g-C4N3) and reveal the favorable interstitial boron doping configurations. By analyzing the formation energies of boron-doped systems, we show that boron atoms can be easily doped in g-C4N3 rather than in g-C3N4. Boron doping significantly changes the electronic structure of g-C4N3 from half-metallic to metallic system and from magnetism to non-magnetism after different degrees of doping. Analysis of the density of states and the spatial distribution of spin-polarized electron densities provides an insight into the mechanism underlying such changes. The conclusions obtained in this study are helpful for future studies of two dimensional carbon nitride or boron carbonitride materials.