Effect of Edge Fluorination on Electronic and Transport Properties of Aarmchair Boron Nitride Nanoribbons: A First-Principles Study

Abstract

We have systematically investigated the effect of edge fluorination on structural stability, electronic and transport properties of armchair boron nitride nanoribbons (ABNNRs), using first-principles calculations within the frame work of local spin-density approximation (LSDA). ABNNRs with F-passivation on only edge B atoms, regardless of their width, are found to be half-metallic and energetically most stable. For these ribbons, completely spin polarized charge transport is predicted across the Fermi level as a result of giant spin splitting. Transmission spectrum analysis also confirms the separation of spin-up and spin-down electronic channels. It is revealed that F-passivation of only edge N atoms transforms nonmagnetic bare ribbons into magnetic semiconductors whereas fluorination of both the edges does not affect the electronic and magnetic state of bare ribbons significantly. Predicted Half-metallicity projects these ABNNRs as potential candidates for inorganic spintronic devices.