Tailoring the electronic properties of zigzag graphene nanoribbons via sp/sp edge functionalization with H/F

Abstract

Abstract Functionalizing the edges of graphene nanoribbons (GNR) plays a vital role to alter their electronic properties. In present work, the effect of sp 2 ∕ sp 3 edge functionalization of zigzag GNR (ZGNR) via H/F is investigated to reveal their structural stability and spin dependent electronic properties. Depending upon the way of functionalization, nanoribbons under considerations are categorized in three groups viz. Group A: one edge is sp 2 functionalized while other edge is sp 3 functionalized, Group B: both the edges are sp 3 functionalized and Group C: both edges are sp 3 functionalized, however, number of H and F atoms are different. All the group A and group C structures settled in magnetic ground state while group B nanoribbons are all nonmagnetic except F 2 -ZGNR- H 2 which prefers ferromagnetic state. Further, it is noticed that F functionalization enhances the stability and is equivalent to p-type doping of nanoribbon along with affecting the electronic properties significantly. Interestingly, for selective structures, magnetic ground state has been obtained and the observed magnetic stabilization is found to be greater than room temperature thermal excitations which ensures the potential of considered ZGNR for practical applications. Present findings provide a viable way for tailoring the spintronic properties of ZGNR and absolute shifting of Fermi level which can play a crucial role for designing future nano-devices.