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Investigation of the hexagonal boron nitride (h-BN) electronic and structural parameters and its dependency on the known semi-local functionals

Known as the next wonder material after graphene, hexagonal form of Boron-Nitride (hBN) attracts a lot of interest due to its capabilities to be utilized in wide range of applications. Here we investigate bilayer structure of hBN using density functional theory (DFT) techniques. In pristine case, we observed that the SCAN functional gives a significantly better estimation of inter-layer distance compared to the PBE functional. Furthermore, we also modelled the hBN structure with a single oxygen molecule sandwiched in between of B-N layer, and conclude that the most probable sites for oxygen molecule to be trapped is at the exact center of the bilayer hBN structure.