Effects of dopants different configurations on electronic structure and magnetic properties of N-doped graphene: an ab-initio study

Graphene materials have attracted considerable attention during the last two decades, due totheir superior properties. These materials are opening new horizons in many fields of scienceand technology and still there is large number of ongoing research projects to discover thehidden potentials of graphene derivatives in many fields. In this respect, doping has beenraised as an successful strategy for tailoring electrochemical, electronic and catalytic activityof these materials, which among all possible dopants, nitrogen atoms devoted higher greatdeal of attention, because promising application of N-doped graphene (NG) and smallinfluence of N on the graphene structure [1].In this work, we have studied doped graphene with different possible bonding configurationsof N in the carbon network, and also the effect of these configurations on electronic andmagnetic properties using density functional theory (DFT). Our results indicate that thebonding configuration of dopant affects significantly both electronic and magnetic propertiesof doped system.