Structural diversity, large interlayer spacing and switchable electronic properties of graphitic systems

Theoretical study on the controllable preparation of superhard BC2N under high pressure

“…Two kinds of known graphite/ h BN superlattices, AA and Ab, 21,22 were structurally optimized under different pressurization schemes in the CASTEP code 23 to simulate compression. The original structure was directly optimized at the target pressure to simulate a rapid compression process.…”

Moiré-of-Moiré phases formed in twisted graphene/hexagonal boron nitride heterostructures under high pressure

“…For 2D vdWs materials, the conventional stacking modes—AA, AB, and ABC in multilayer graphene 36 —have been extended to include twisted structures achieved by introducing relative angles between bilayers. These twisted crystals, analogous to bilayer graphene, afford the possibility of creating interatomic bonds, enabling the design of distinctive diamond-like structures, each endowed with unique characteristics.…”

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

“…However, similar theoretical studies on graphite (bilayered graphene) and hBN (bilayered BN) superlattice structures have not been conducted thus far. In addition, theoretical calculations have been successfully used to identify the stacking order of layered materials and resolve experimental controversies. − …”