DFT Study of the Properties of Monolayer and Bilayer Hexagonal InN Nanosheets Compared to the Wurtzite Phase
Abstract
Due to the wide range of potential applications for III-nitride nanostructures in nanodevices, this study aimed to investigate the structural, optical, and electronic properties of bulk Wurtzite indium nitride (InN) compared to those of two-dimensional monolayer and bilayer structures using Density Functional Theory (DFT). The study found that the energy gap for bulk Indium Nitride was 0.076 eV when using the GGA-PBE exchange-correlation functional, while it was 0.85 eV when the hybrid functional (HSE03) was used, indicating a direct energy gap. As the thickness of the material decreased to the monolayer InN, the energy gap increased to 0.402 eV with the GGA-PBE functional and 1.354eV with the hybrid functional (HSE03) and the energy gap increased to 0.729 eV with the GGA-PBE functional and 1.801 eV with the hybrid functional (HSE03), transitioning to an indirect type. This is attributed to the higher accuracy of the hybrid functional (HSE03) compared to the GGA-PBE functional. Overall, the findings demonstrate that the energy gap increases as the thickness of InN decreases, transitioning from direct to indirect bandgap. Additionally, a shift in the absorption spectrum from infrared to ultraviolet radiation is observed. Consequently, it can be concluded that the energy gap of InN can be tuned and controlled by adjusting the material's thickness, depending on the requirements of the desired application.
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