Structural, electronic, and optical properties of periodic graphene/h-BN van der Waals heterostructures

摘要: The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability structure-property relations. In the framework of density-functional many-body perturbation theory, we investigate structural, electronic, optical properties periodic formed by graphene hexagonal boron nitride (h-BN). To understand how constituents affect each other depending on layer stacking, examine 12 commensurate arrangements. We find that interaction with improves bulk h-BN also those configurations are predicted to be energetically metastable. return, can open a band gap few hundred meV graphene. Its actual size tuned arrangement layers. semiconducting configurations, character spatial distribution excitations affected specific determines electronic states involved transitions. Remarkably, six out explored remain semi-metallic.