An ab initio study on resistance switching in hexagonal boron nitride

Abstract Two-dimensional materials have been widely investigated to implement memristive devices for data storage or neuromorphic computing applications because of their ultra-scaled thicknesses and clean interfaces. For example, resistance switching in hexagonal boron nitride (h-BN) has been demonstrated. This mechanism is most of the time attributed to the movement of metallic ions. It has however also been reported when h-BN is contacted with two inert electrodes such as graphene or Pt. We suggest here that the switching mechanism of the latter devices, which has not yet been clearly established, relies on locals change of the electronic structure of h-BN as caused by atomic defects, e.g., multi-vacancies. This class of intrinsic h-BN defects can create electrically controllable interlayer bridges. We use a combination of hybrid density functional theory and the Non-equilibrium Green’s function formalism to show that a single interlayer bridge resulting from the presence of a trivacancy in a graphene/h-BN/graphene stack leads to a switching voltage of ~5 V and a high-to-low resistance ratio >100. Both values lie within the reported experimental range and thus confirm the likelihood that intrinsic defects play a key role in the resistance switching of h-BN in contact with inert electrodes.