Lithium adsorption on the interface of graphene/boron nitride nanoribbons

It has been shown that combining 2D materials in vertical or lateral heterostructures can significantly change and improve their electronic properties, making them more applicable for various purposes, e.g., nanoelectronics, spintronics, energy storage, catalysis etc. In this paper, we employ first principle calculations to investigate the influence of Li adsorption on lateral heterostructures composed of nanoribbons of graphene and hexagonal boron nitride. The results indicate the profound role of the nanoribbon interface. With respect to the sole graphene or boron nitride nanoribbons, Li atoms more strongly adsorb to their lateral interface due to the hybridization of electronic states. This leads to the severe changes in the electronic band structure. Our findings show that in the case of boron terminated zigzag nanoribbon interface, metallic character of the nanoribbon is changed upon Li adsorption. It opens an indirect bandgap of about 0.2 eV, showing that Li adsorption can be used for tuning electronic properties of the nanoribbons.

Automated summary

It has been demonstrated that combining 2D materials in heterostructures can greatly modify their electronic properties, making them more versatile for various applications. In this study, we utilized first principle calculations to explore the impact of Li adsorption on lateral heterostructures composed of graphene and hexagonal boron nitride nanoribbons. The results indicate that the nanoribbon interface plays a vital role. Compared to individual graphene or boron nitride nanoribbons, Li atoms exhibit stronger adsorption at their lateral interface due to electronic states hybridization. This leads to significant changes in the electronic band structure. Notably, Li adsorption can induce a transition from metallic to semiconducting behavior in boron-terminated zigzag nanoribbon interface, opening an indirect bandgap of approximately 0.2 eV.