Negative differential conductance in two-dimensional C-functionalized boronitrene

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.