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REVIEW 3 major objections 5 minor 82 references

Prediction of C7N6 and C9N4: Stable and strong porous carbon-nitride nanosheets with attractive electronic and optical properties

T0 review · 3 major / 5 minor · reviewed 2026-08-14 · deepseek-v4-flash

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Pith's one-line read C7N6 and C9N4 are predicted to be stable, strong carbon-nitride nanosheets.

desk verdict Two plausible porous C-N monolayers, locally stable by phonon/AIMD, with the authors openly conceding they are not proven ground states; solid screening work, slightly oversold in the conclusion, and one citation is botched. read the letter →

arxiv 1908.03103 v2 pith:XU57BZHU submitted 2019-08-08 physics.comp-ph cond-mat.mtrl-sci

Bohayra Mortazavi , Masoud Shahrokhi , Alexander V Shapeev , Timon Rabczuk , Xiaoying Zhuang This is my paper · ORCID
classification physics.comp-phcond-mat.mtrl-sci
keywords two-dimensionalmaterialscarbonnitridenanosheetsdensityfunctionaltheoryporouslatticesdirectbandgapmetallicnanosheetopticalabsorptionmechanicalproperties
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This paper predicts three porous carbon-nitride monolayers, C7N6, C9N4, and C10N3, built from five-membered carbon-nitrogen rings linked by single nitrogen atoms. It argues that C7N6 and C9N4 are the stable, synthesizable members: their phonon dispersions contain no imaginary frequencies, and molecular dynamics shows C7N6 surviving to 1000 K and C9N4 to 500 K, while C10N3 disintegrates at all tested temperatures. The central result is electronic contrast: C7N6 is a direct-gap semiconductor with a 2.25 eV HSE06 gap, whereas C9N4 is metallic, an unusual character for carbon-nitride frameworks. The paper also reports elastic moduli near 200 N/m, tensile strengths among the highest for porous carbon-nitride sheets, and visible or infrared absorption with coefficients exceeding graphene's in parts of the visible spectrum. A sympathetic reader would take these predictions as evidence that C7N6 and C9N4 merit experimental attention for optoelectronic and energy applications.

What carries the argument

The load-bearing construction is a repeating motif of three pentagon cores joined by single nitrogen atoms, forming porous hexagonal sheets with alternating 12-membered and 9-membered rings. The short C-N bridge bonds, about 1.29 angstroms, carry much of the lattice rigidity, and electron localization function maps confirm the covalent bonding that explains the high elastic moduli; failure analysis identifies the edge bonds of the pentagon cores as the first to rupture. Computationally, the argument rests on phonon dispersions from density-functional perturbation theory, showing no imaginary frequencies, 20-picosecond ab initio molecular dynamics trajectories for thermal stability, the screened hybrid functional HSE06 for the band gap, and random-phase-approximation optical spectra with intraband contributions added for the metallic cases.

What would settle it

Run a crystal-structure search at the C7N6 and C9N4 stoichiometries; if any sampled phase has lower energy per atom than the reported values of -8.418 and -8.464 eV, the predicted properties belong to a metastable arrangement rather than the ground state. Experimentally, synthesizing the sheets and measuring the optical gap would directly test the predicted 2.25 eV direct-gap character of C7N6.

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Extended reading notes

Core claim

The central claim is that two previously unstudied stoichiometries of porous carbon-nitride monolayers are viable two-dimensional materials: C7N6 is a direct-band-gap semiconductor with a 2.25 eV gap at the HSE06 level, and C9N4 is a metal, even though most carbon-nitride nanosheets are semiconductors. Both are dynamically stable, C7N6 remains intact in ab initio molecular dynamics at 1000 K and C9N4 at 500 K, and both combine elastic moduli of 212 and 202 N/m with maximum tensile strengths of 14.1 and 22.4 N/m, respectively. The structures are hexagonal lattices made of three pentagon cores connected by single nitrogen atoms, producing pores bounded by 12-membered and 9-membered rings. C7N6's first absorption peak lies in the visible range and C9N4's in the infrared, and in the 370-500 nm window both show larger absorption coefficients and optical conductivities than graphene. The paper explicitly notes that these observations do not confirm the predicted lattices are the global minimum structures.

Load-bearing premise

The load-bearing premise is that the hand-built pentagon-core lattices are the right structural candidates for these stoichiometries; the paper itself says the calculations cannot confirm these are the global minimum structures, so a more stable phase could replace them and change every predicted property.

Editorial extensions

If this is right

  • C7N6 offers a direct band gap of 2.25 eV, placing it in the visible-light range and making it a candidate for optoelectronic and photovoltaic components.
  • C9N4 provides a porous metallic carbon-nitride membrane, a combination that could be useful as a conductive catalyst support or electrode material.
  • Both sheets show larger absorption coefficients and optical conductivities than graphene across the violet-to-green part of the visible spectrum, which is directly relevant to light-harvesting devices.
  • With elastic moduli around 202-212 N/m and tensile strengths up to 22.4 N/m, the predicted sheets rank among the strongest known porous carbon-nitride monolayers, suitable for flexible and load-bearing nanodevices.
  • The near coincidence of the C7N6 and C9N4 lattice constants, differing by about one percent, makes lateral or planar heterostructures between a semiconductor and a metal geometrically feasible.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • Because the paper's lattices are hand-constructed rather than found by global search, a more stable phase at the same stoichiometry could supersede the reported properties; an evolutionary or random crystal-structure search is the direct test.
  • The metallic, porous C9N4 lattice is a natural candidate for alkali-ion storage or electrocatalysis, but the paper does not evaluate electrochemistry; computing ion adsorption energies would be a concrete extension.
  • The optical spectra are computed at the random-phase-approximation level without excitonic corrections, so a GW-BSE treatment could shift absorption edges and would determine whether the visible-light advantage over graphene survives many-body effects.
  • If the metal-semiconductor contrast between C9N4 and C7N6 can be realized in a single junction, the interface may exhibit built-in charge separation; the paper only hints at this possibility without exploring transport.
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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

3 major / 5 minor

Summary. The manuscript predicts three porous carbon-nitride monolayer structures, C7N6, C9N4, and C10N3, built from pentagon cores bridged by N atoms. Using DFT (PBE and HSE06), DFPT phonon calculations, 20 ps AIMD simulations, and RPA optical calculations, the authors report that C7N6 and C9N4 are dynamically and thermally stable, while C10N3 is thermally unstable. They compute elastic moduli in the range 202–212 N/m, tensile strengths up to 22.4 N/m, a direct HSE06 band gap of 2.25 eV for C7N6, metallic character for C9N4 and C10N3, and optical absorption peaks in the visible for C7N6 and infrared for the metallic sheets. The paper concludes that C7N6 and C9N4 are synthesizable candidates with attractive electronic and optical properties and provides the optimized structures in POSCAR format in the supplementary information.

Significance. The paper proposes new carbon-nitride nanosheet stoichiometries and characterizes them with standard first-principles methods. If the structures are the relevant phases, the results are of interest because they identify a direct-gap semiconductor (C7N6 with a HSE06 gap of 2.25 eV) alongside metallic carbon nitrides, which are uncommon, and the mechanical properties are competitive with known porous carbon nitrides. The inclusion of the optimized coordinates in the supplementary information is a concrete asset that enables independent verification. The electronic-structure and mechanical results are internally consistent and are not fitted to any target property, so circularity is not a concern. The main weaknesses are that the stability evidence is local only and that the optical claims rest on RPA without excitonic corrections.

major comments (3)
  1. [§3 (Stability discussion) and §4 (Summary)] The conclusion that C7N6 and C9N4 are 'synthesizable' is not supported by the evidence presented. The paper demonstrates only local stability through phonon dispersions and short AIMD trajectories, and it explicitly concedes in §3 that 'these observations cannot confirm that the predicted lattices are the global minimum structures.' No formation energies relative to competing phases (e.g., graphene, g-C3N4, C2N, C3N, and N2) and no energy-above-hull analysis are reported; the per-atom energies of -8.418, -8.464, and -8.436 eV are quoted without any reference values. To support the title's claim of 'Prediction' and the Summary's 'synthesizable', the authors should add thermodynamic stability data or restrict the claim to locally stable, metastable candidates.
  2. [§3 (Optical properties, Figs. 5–7)] The optical absorption and conductivity results are obtained with RPA using PBE eigenvalues, without excitonic (BSE) or self-energy (GW) corrections. For C7N6, a semiconductor with a 2.25 eV HSE06 gap, excitonic effects are expected to shift the absorption edge and modify peak intensities, which directly affects the claim that its absorption coefficient and optical conductivity exceed those of graphene in the visible range. The authors should either perform BSE calculations for C7N6 or moderate the comparative claims to reflect the RPA level of theory.
  3. [§2 (AIMD) and §3 (Thermal stability)] The thermal-stability distinction between C9N4 (stable at 500 K) and C10N3 (unstable) rests on single 20 ps AIMD trajectories on 2×2×1 supercells. While such short runs are common in the literature, the paper uses this evidence to declare C10N3 outside the set of 'synthesizable' materials. The authors should either extend the AIMD simulations or explicitly acknowledge the sensitivity of the stability assignment to the short simulation time and small cell size.
minor comments (5)
  1. [§2 (Methods, after Eq. (4))] In the sentence describing the metallic systems, 'C10N13' should be 'C10N3'.
  2. [§3 (Structural analysis)] The sentence about the C-C bond length in the 12-membered rings compares it to 'the corresponding C-N bond in the C7N6, 1.464 Å'; this is unclear because C7N6 is not described as having 12-membered rings, and the comparison should be spelled out explicitly.
  3. [§3 (Fig. 7 inset)] The caption of Fig. 7 says 'comparison of optical absorption spectra' in the inset, but the plotted quantity is the real part of the optical conductivity, Re σαβ; please harmonize the terminology.
  4. [References (Ref. [48])] Reference [48] is a cross-sectional study of sexual desire in married women and is unrelated to the topic of two-dimensional materials; this appears to be a citation error and should be replaced or removed.
  5. [Eq. (1)] Equation (1) is garbled in the typeset text, with the integrand and summation symbols not legible; it should be re-typeset correctly.

Circularity Check

0 steps flagged · score 0.0 of 10

No circularity found: all predicted properties are outputs of first-principles calculations, and the acknowledged lack of a global structure search is a limitation, not a circular input.

full rationale

The paper is a self-contained first-principles study. The three nanosheet structures are manually constructed, and the reported stability indicators, lattice parameters, mechanical moduli, band structures, band gaps, and optical spectra are all computed outputs from DFT/DFPT, AIMD, and RPA calculations using VASP, PHONOPY, and Wien2k. Nothing is fitted to the target results: the 2.25 eV HSE06 gap of C7N6 and the metallic character of C9N4 and C10N3 emerge from the band-structure calculations, and the elastic moduli and tensile strengths are read off stress-strain curves. The prior results cited from the authors and others, such as graphene optical spectra, C3N, C2N, and graphitic carbon-nitride mechanical data, are used only as external benchmarks for comparison; they are not premises from which the computed quantities are derived. The paper explicitly states that 'these observations cannot confirm that the predicted lattices are the global minimum structures' and calls for crystal structure prediction methods, which is an honest scope limitation rather than a circular step. No self-definition, fitted-input-renamed-as-prediction, or load-bearing self-citation chain is present. Accordingly, the derivation chain is not circular.

Assumptions & free parameters 0 free parameters · 4 assumptions · 0 invented entities

The predictions rely on standard DFT approximations (PBE/HSE06/LDA) and on the authors' manually designed lattice topologies. No parameters were fitted to the target results, and no new physical entities are introduced. The main unverified input is the choice of the specific porous structures, which were not checked against a global structure search.

assumptions (4)
  • domain assumption PBE, HSE06, and LDA exchange-correlation functionals provide adequate approximations to the electronic structure of these carbon-nitride systems.
    Standard DFT relies on approximate functionals; band gaps and metallic character depend on this choice (Sections 2 and 3).
  • ad hoc to paper The hand-constructed lattice topologies are the relevant structural candidates for each stoichiometry.
    The authors did not run a global structure search; a more stable phase could exist (Section 3, paragraph after mechanical properties).
  • domain assumption AIMD for 20 ps on 2x2x1 supercells at selected temperatures is sufficient to infer thermal stability.
    Finite-size and finite-time effects could miss slower decomposition or reconstruction (Section 2 and Fig. S1).
  • domain assumption RPA without excitonic effects is adequate for the optical absorption claims.
    The paper uses RPA+PBE for optical spectra while acknowledging many-body effects are strong in 2D materials; it cites prior GW/BSE work for graphene but does not apply it here (Section 3, optical part).

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Cite this review

Pith. "Pith review of Prediction of C7N6 and C9N4: Stable and strong porous carbon-nitride nanosheets with attractive electronic and optical properties." pith.science (2026). https://pith.science/paper/XU57BZHU

@misc{pith2026190803103,
  author       = {Pith},
  title        = {Pith review of: Prediction of C7N6 and C9N4: Stable and strong porous carbon-nitride nanosheets with attractive electronic and optical properties},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/XU57BZHU}},
  note         = {Machine review of arXiv:1908.03103}
}
read the original abstract

In this work, three novel porous carbon-nitride nanosheets with C7N6, C9N4 and C10N3 stoichiometries are predicted. First-principles simulations were accordingly employed to evaluate stability and explore the mechanical, electronic and optical properties. Phonon dispersions confirm the dynamical stability of all predicted nanosheets. Nonetheless, ab-initio molecular dynamics results indicate that only C7N6 and C9N4 are thermally stable. C7N6, C9N4 and C10N3 nanosheets were predicted to exhibit high elastic modulus of 212, 202 and 208 N/m and maximum tensile strengths of 14.1, 22.4 and 15.8 N/m, respectively. C7N6 monolayer was confirmed to be a direct band-gap semiconductor, with a 2.25 eV gap according to the HSE06 method estimation. Interestingly, C9N4 and C10N3 monolayers show metallic character. The first absorption peaks of optical spectra reveal that C7N6 nanosheet can absorb the visible light, whereas C9N4 and C10N3 monolayers can absorb the Infrared range of light. Moreover, the absorption coefficient and optical conductivity of predicted nanosheets in the visible range of light are larger than those of the graphene. The results provided by this study confirm the stability and highlight very promising properties of C7N6 and C9N4 nanosheets, which may serve as promising candidates for numerous advanced technologies.

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Pith tools

Reviewed August 14, 2026 · model on record in the stance chip above.