Two-dimensional (2D) porous graphitic carbon nitrides (PGCNs) with semiconducting options have attracted extensive consideration due to built-in pores with varied energetic websites, giant floor space, and excessive physicochemical stability. Nevertheless, only some PGCNs have been synthesized, overlaying a 1.23–3.18 eV band hole. We systematically examine two new 2D PGCN monolayers, T-C3N2 and H-C3N2, together with doable pathways for his or her experimental synthesis. Primarily based on first-principles calculations, the mechanical, digital, and optical properties of T-C3N2 and H-C3N2 have been systematically investigated. These two architectural frameworks exhibit contrasting mechanical traits owing to their structural variations. Each T-C3N2 and H-C3N2 monolayers are predicted to be intrinsic semiconductors. Exceptionally, the stacking bilayers of T-C3N2 can remodel right into a uncommon 2D nodal-line semimetal construction. The slim bandgap (0.35 eV) of the T-C3N2 monolayer and its extraordinary transformation within the bilayer digital construction fill the emptiness of PGCNs as digital units within the center/lengthy wave infrared area. C3N2 buildings possess ultrahigh anisotropic service mobilities (×104 cm2 V−1 s−1) and distinctive absorption coefficients (×105 cm−1) within the near-infrared and visual gentle areas, suggesting its doable optoelectronic functions. The findings increase the scope of 2D PGCNs and provide guides for his or her experimental realization.
