Excitons and Solar-Harvesting Potential of γ-Graphyne

Key Points

• The aim is to explore the excitonic properties and solar-harvesting efficiency of γ-graphyne through advanced computational methods.
• Optimized atomic structure using the Perdew–Burke–Ernzerhof (PBE) functional.
• Conducted first-principles and many-body calculations to analyze excitonic behavior.
• Evaluated solar-harvesting potential based on the computed electronic structure.
• Significant excitonic effects were observed in γ-graphyne.
• Results suggest γ-graphyne has promising efficiency for solar-harvesting applications.
• The calculated properties support its potential as a material in organic photovoltaic devices.