Tuning the electronic properties of armchair carbon nanoribbons by a selective boron doping

Armchair carbon nanoribbons (ACNRs) substitutionally doped with boron atoms are investigated in the framework of first-principles density functional theory. Different boron-boron arrangements and concentrations are considered in order to simulate possible aggregation patterns, their structural stability and electronic behavior are determined as a function of ribbon size. In agreement with previous studies, our results show that the dopant atoms have in general a preference for edge sites, but specific effects appear as a function of concentration that importantly modify the properties of the ribbons compared to the pristine case. Interesting tendencies are discovered as a function of dopant concentration that significantly affect the electronic properties of the ribbons. We have found that BC3 island formation and edge doping are the most important factors for the structural stabilization of the ribbons with high boron concentration (>7%) whereas for the cases of low boron concentrations (<5%) the structural stabilities are similar. For all the doped cases, we have found that the BC3 island patterns give rise to highly localized B states on top of the Fermi level, resulting in semiconducting behavior. On the other hand, when the average distance between the B atoms increases beyond island stoichiometry, the localization of their states is reduced and the ribbons may become metallic due to a band crossing caused by the lowering of the Fermi level resulting from the positive charge doping. Thus, tuning the dopant interaction would be an appropriate way to tailor the electronic properties of the ribbons in a convenient manner in view of potential technological applications.