Stacking fault and defects in single domain multilayered hexagonal boron nitride

Abstract

Two dimensional materials like graphene, transition metal dichalcogenides, and hexagonal boron nitride (h-BN) have attracted a keen interest over the past few years due to their possible integration in the next generation of nano-components. Here, we used high resolution X-ray photoemission spectroscopy and near-edge X-ray absorption fine structure (NEXAFS) to perform a complete study of stacking configuration and identify sp3 crystal deformations of a single domain h-BN crystal. The AA′ stacking was found to best reproduce features in the experimental B and N K-edges. The NEXAFS also shows that the splitting of the 1s to π* peak in the B K-edge, recently predicted by density functional theory, may be accounted for by the presence of AB′ stacking faults. The presence of this stacking fault has, as a result, the introduction of point defects in the crystal such as boron atoms in a pyramidal or sp3 configuration. Interstitial nitrogen defects are also present in the crystal forming a N-N pair as expected for a p-type h-BN crystal.