Issue 5, 2023

C3N2: the missing part of highly stable porous graphitic carbon nitride semiconductors

Abstract

Two-dimensional (2D) porous graphitic carbon nitrides (PGCNs) with semiconducting features have attracted wide attention because of built-in pores with various active sites, large surface area, and high physicochemical stability. However, only a few PGCNs have been synthesized, covering a 1.23–3.18 eV band gap. We systematically investigate two new 2D PGCN monolayers, T-C3N2 and H-C3N2, including possible pathways for their experimental synthesis. Based on first-principles calculations, the mechanical, electronic, and optical properties of T-C3N2 and H-C3N2 have been systematically investigated. These two architectural frameworks exhibit contrasting mechanical characteristics owing to their structural differences. Both T-C3N2 and H-C3N2 monolayers are predicted to be intrinsic semiconductors. Exceptionally, the stacking bilayers of T-C3N2 can transform into a rare 2D nodal-line semimetal structure. The narrow bandgap (0.35 eV) of the T-C3N2 monolayer and its extraordinary transformation in the bilayer electronic structure fill the vacancy of PGCNs as electronic devices in the middle/long wave infrared region. C3N2 structures possess ultrahigh anisotropic carrier mobilities (×104 cm2 V−1 s−1) and exceptional absorption coefficients (×105 cm−1) in the near-infrared and visible light regions, suggesting its possible optoelectronic applications. The findings expand the scope of 2D PGCNs and offer guides for their experimental realization.

Graphical abstract: C3N2: the missing part of highly stable porous graphitic carbon nitride semiconductors

Supplementary files

Article information

Article type
Communication
Submitted
25 sept. 2022
Accepted
07 mars 2023
First published
07 mars 2023

Nanoscale Horiz., 2023,8, 662-673

C3N2: the missing part of highly stable porous graphitic carbon nitride semiconductors

X. Cai, J. Chen, H. Wang, Y. Ni, Y. Chen and R. B. King, Nanoscale Horiz., 2023, 8, 662 DOI: 10.1039/D2NH00440B

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