Structural Determination of a Graphite/Hexagonal Boron Nitride Superlattice Observed in the Experiment

A previous study reported an observed unidentified graphite/hexagonal boron nitride (hBN) superlattice structure in special multilayer heterojunction devices via cross-sectional transmission electron microscopy [Haigh S. J. et al., Nat. Mater. 2012, 11, 764–767]. In this letter, we designed and confirmed two possible graphite/hBN superlattice structures (AA and Ab), which were probably the structures observed by the aforementioned experiment. The formation enthalpies of both structures were negative, indicating that they could be successfully synthesized as the previous experiment reported. The results also showed that both structures possessed dynamic stability and elastic stability. Importantly, the theoretical interlayer distances of AA and Ab were 3.34 and 3.30 Å, respectively, which were consistent with the experimental value of 3.32 Å. The X-ray diffraction patterns and Raman spectra of both structures were simulated to aid in distinguishing them. This study on the atomic structure of the graphite/hBN superlattice lays a foundation for further research and application of this material.