Abstract
It recently has been demonstrated that the large band gap of boronitrene can be significantly reduced by C functionalization. We show that specific defect configurations even can result in metallicity, raising interest in the material for electronic applications. We thus study the transport properties of C-functionalized boronitrene using the non-equilibrium Green's function formalism. We investigate various zigzag and armchair defect configurations, spanning wide band gap semiconducting to metallic states. Unusual I-V characteristics are found and explained in terms of the energy and bias-dependent transmission coefficient and wavefunction. In particular, we demonstrate negative differential conductance with high peak-to-valley ratios, depending on the details of the substitutional doping, and identify the finite bias effects that are responsible for this behavior.