Akademik Veri Yönetim Sistemi
Journal of Inorganic and Organometallic Polymers and Materials, 2025 (SCI-Expanded, Scopus)
Graphitic carbon nitride (g-C3N4) has emerged as a versatile two-dimensional (2D) material with significant potential across nanotechnology, optoelectronics, and clean energy applications. This comprehensive first-principles study unveils the intricate structure-property relationships governing the photocatalytic functionality of 2D tri-s-triazine (heptazine) type g-C3N4, establishing a complete picture from atomic-scale charge distribution to macroscopic optical and mechanical responses. Through rigorous density functional theory calculations, we demonstrate that the material’s exceptional photocatalytic performance originates from an inherent charge polarization with an indirect band gap of 1.22 eV. In-depth Mulliken analysis and band structure results, along with partial density of states (PDOS), confirm that the valence band originates from N→2p lone pair electrons. In contrast, the conduction band comprises C→2p antibonding π* orbitals, thereby completing the mechanistic link between ground-state polarization and photocatalytic activity. Comprehensive optical characterization reveals that 2D g-C3N4 exhibits remarkable visible-light harvesting. The optical conductivity spectrum reveals peak energy dissipation at 3.5–3.8 eV, indicating the optimal quantum efficiency for electron-hole pair generation, where their effective masses were also computed. The energy loss function of 2D g-C3N4 displays a prominent π-plasmon excitation at 4.5 eV, characteristic of the delocalized π-electron system in the conjugated carbon-nitrogen framework, which offers potential pathways for plasmon-enhanced photocatalysis. Furthermore, mechanical analysis confirms that 2D g-C3N4 is intrinsically stable under elastic deformations, with stiffness constants that satisfy Born’s criteria, yet it exhibits brittle behavior. At the same time, 2D anisotropy investigations disclose complete elastic isotropy with perfect spherical symmetry in all mechanical moduli, ensuring the uniform mechanical response of 2D g-C3N4 regardless of stress orientation. Our findings reveal 2D g-C3N4 to be a superior metal-free photocatalyst, defined by a rare combination of electronic and physical strengths: broad spectral absorption, highly efficient charge separation, and robust, isotropic mechanical properties. This makes 2D g-C3N4 ideally suited for sustainable applications in solar water splitting, hydrogen production, CO2 reduction, environmental remediation, and advanced optoelectronic devices.