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Updated: May 16, 2026

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Published on: September 12, 2014
Excitons and solar-harvesting potential of γ-graphyne
Bill D Aparicio Huacarpuma1, Alysson M Almeida Silva2, Santosh K Tiwari3
1Computational Materials Laboratory, LCCMat, Institute of Physics, University of Brasília, 70910-900, Brasília, DF, Brazil. bdaparicioh@gmail.com.
None:
First-principles and many-body calculations are employed to investigate the excitonic properties and solar-harvesting potential of γ-graphyne. The atomic structure was optimized using the Perdew-Burke-Ernzerhof (PBE) functional, the electronic structure was refined at the Heyd-Scuseria-Ernzerhof (HSE06) level, and the optical response was evaluated within both the independent-particle approximation (IPA) and the Bethe-Salpeter equation (BSE). The optical spectra are dominated by excitonic effects, with a binding energy of 132 meV and a lowest excitonic peak at 0.77 eV in the visible range. Photovoltaic analysis predicts maximum power conversion efficiencies of 28.08% at the IPA level and 23.84% at the BSE level, highlighting γ-graphyne as a promising candidate for excitonic and photovoltaic applications.
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