First-principles study of the(112¯0)hBN∕(112¯)cBNinterface

Abstract

Ab initio density functional calculations are performed to study a model for the interface between $(11\overline{2}0)$ hexagonal boron nitride and $(11\overline{2})$ cubic boron nitride surfaces. This model reproduces the most commonly observed relationship between these two boron nitride phases in the process of growing cubic boron nitride on silicon substrates. The resulting interface is metallic, with channels for electron conduction along $(1\overline{1}00)$ direction of the hexagonal phase, at the interface region. An estimate for the cohesive energy of the interface shows that this particular model, based on a nanoarch surface precursor, is stable.