Predicting New Graphene - Boron Nitride 2D Nano-Materials: Structure Electron Bands Optical Response and Vibrations

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The goal of this research is to investigate theoretically the possibility of creating graphene-based semiconducting 2D heterosystems that allow tailoring of the band gap and creating states inside the gap by demand. Such systems are created in our computational experiment by depositing graphene on a layer of hexagonal boron nitride and adding hydrogen on top and bottom of the systems to passivate the dangling bonds and create covalent bonding between the layers of the system of interest. Apart from the atomic structure the thermal stability of the heterosystems their optical and vibrational properties were also studied. In this research four dierent bilayers and their properties are presented.