STRUCTURAL AND ELECTRONIC PROPERTIES OF A TWO-DIMENSIONAL HYBRID SYSTEM OF GRAPHENE AND HEXAGONAL BORON NITRIDE

STRUCTURAL AND ELECTRONIC PROPERTIES OF A TWO-DIMENSIONAL HYBRID SYSTEM OF GRAPHENE AND HEXAGONAL BORON NITRIDE: A FIRST-PRINCIPLES STUDY

Abstract:
Two-dimensional (2D) materials have attracted significant attention due to their unique properties and potential applications in various fields. In this study, we investigate the structural and electronic properties of a hybrid system consisting of graphene and hexagonal boron nitride (h-BN) using first-principles calculations.

First, we optimize the atomic structure of the graphene/h-BN hybrid system to determine the most stable configuration. The calculations are performed based on density functional theory (DFT) using a plane-wave basis set and the generalized gradient approximation (GGA) for the exchange-correlation functional. The interlayer distance between graphene and h-BN is systematically varied to explore the influence of interlayer coupling on the properties of the hybrid system.

Our results reveal that the graphene/h-BN hybrid system exhibits structural stability with a preferred configuration where graphene and h-BN layers are stacked in a commensurate manner. The interlayer distance is found to significantly affect the electronic properties of the hybrid system. By tuning the interlayer distance, we observe changes in the band structure, density of states, and electronic bandgap of the hybrid system. Notably, we find that the bandgap of the graphene/h-BN hybrid system can be modulated within a certain range, which is crucial for potential applications in electronic devices.

Furthermore, we analyze the charge transfer and interlayer coupling between graphene and h-BN layers. Our calculations demonstrate that there is a weak charge transfer from graphene to h-BN, indicating a weak interaction between the two materials. The interlayer coupling strength is found to be sensitive to the interlayer distance, affecting the overall hybrid system’s stability and electronic properties.

Overall, our first-principles study provides valuable insights into the structural and electronic properties of a graphene/h-BN hybrid system. The tunability of the bandgap and the weak charge transfer observed in this study enhance our understanding of the interplay between graphene and h-BN, opening up possibilities for designing novel 2D materials with tailored properties for future nanoelectronic applications.

STRUCTURAL AND ELECTRONIC PROPERTIES OF A TWO-DIMENSIONAL HYBRID SYSTEM OF GRAPHENE AND HEXAGONAL BORON NITRIDE: A FIRST-PRINCIPLES STUDY. GET MORE PHYSICS PROJECT TOPICS AND MATERIALS

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