First-principles characterization of the electronic properties of h-BN layers

We model the two-dimensional h-BN layers to investigate the electronic properties. The monolayer and bilayer configurations are considered for the 2D h-BN. The bilayers are constructed in the AAMODIFIER LETTER PRIME and AB stackings. The first-principles calculations using periodic linear combination of atomic orbitals method within the framework of density functional theory are attempted. The lattice constants and interlayer distances are relaxed to predict preferred structures. The electronic band structure, density of states and the bandgap are presented and compared. Current results agree well with the reported experimental findings. (c) 2021 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the 5th International Conference on Recent Advances in Material Chemistry.

Automated summary

This study investigates the electronic properties of two-dimensional h-BN layers using first-principles calculations. The results obtained are in good agreement with experimental findings.