Electronic properties of boron-rich graphene nanowiggles

Abstract A variety of graphene nanoribbons with complex edge structures have been synthesized over the last decade, including a rich set of structures where specific carbon atoms are substituted by heteroatoms. While a majority of existing studies have focused on nitrogen substitution, understanding how substitutional boron affects the electronic structure is a fundamental issue of interest, as boron is expected to offer complementary features relative to nitrogen when compared to carbon. We performed first-principles simulations to investigate the electronic properties of boron-substituted graphitic nanowiggles (GNWs). We show that the insertion of a B heteroatom induces marked changes in the electronic behavior of the nanoribbons, as well as the emergence of non-trivial spin-polarized distributions, resulting in systems with high potential for use in nanoscale devices.