Verified Rigor RecordRigor Reviewed

Rigor-Reviewed Manuscript

Rubidium zinc trioxide perovskite materials for photovoltaic solar cell applications: A first principle calculations · 10.1016/j.heliyon.2023.e23818

Name: Verified Rigor Record — Rubidium zinc trioxide perovskite materials for photovoltaic solar cell applications: A first principle calculations · 10.1016/j.heliyon.2023.e23818
Item: Rubidium zinc trioxide perovskite materials for photovoltaic solar cell applications: A first principle calculations · 10.1016/j.heliyon.2023.e23818
Rating: 39
Author: Αlpha¹

Paper source

Αlpha¹ Editorial

This rigor review was examined and confirmed by Αlpha¹ Editorial · July 6, 2026

Αlpha¹ Rigor Review

Rigor Reviewed

CRITICAL

Critical rigor failure · Computational Study

Eight dimensions — click a segment for details

Critical

High-priority

Model-reported confidence: moderateReviewer agreement: moderateEngine: 7.5.0Source: full text

Not verified in this report

No reported statistical tests were found to recompute.
No data or code availability links were detected to verify.

This Αlpha¹ Rigor Review uses AI Rigor Reviewers trained on a curated corpus of high-fidelity and retracted papers, with expert supervision and curation. It can still make mistakes; verify each finding against the source before relying on it.

Critical findings

• internal_contradiction (high, corroborated): The Conclusion states that CBM and VBM 'perfectly overlap, causing a direct band gap' for RbZnO3, which directly contradicts the Results (Section 3.2) and Table 1, which categorically state an indirect band gap of 4.23 eV.
• internal_contradiction (high, corroborated): The elastic constant C44 is reported as -40.496, which is negative and violates the Born stability criterion for cubic crystals (C44 > 0). The paper claims the compound is mechanically stable, but the reported C44 contradicts this.
• internal_contradiction (high, corroborated): The paper states the stability condition 'C12 > C11' but the reported values are C12=77.358 and C11=137.868, so C12 is not greater than C11. This is a misstatement of the stability criterion.

This computational DFT study of RbZnO3 has adequate methodological descriptions for replication, but is undermined by critical internal contradictions (e.g., direct vs indirect bandgap, negative elastic constant C44, Poisson's ratio > 0.5, and contradictory brittleness/ductility claims), missing limitations and funding transparency, and inadequate data/code sharing practices.

Four of eight dimensions were deemed not applicable due to the computational nature of the study. The reviewers agreed on most dimensions but diverged on study design and key resources; the synthesis resolved key resources as fail and study design as not applicable. Statistics coverage is partial; no inferential tests were present, so no recomputation was performed.

11 major claims checked against the paper's own evidence: 5 not fully backed by the presented evidence (unsupported or overstated).

8 integrity concerns flagged (3 high).

Rigor

Eight Dimensions3 pass · 2 fail

11 major claims5 unsupported2 partial4 supported

The introduction cites multiple references on perovskite materials, their applications, and gaps such as limited studies on the specific compound RbZnO3. The premise—that DFT can predict suitable photovoltaic properties—is logically supported. Limitations of prior work are acknowledged indirectly through the need for further theoretical characterization, though not explicitly enumerated.

Sub-criteria

prior work citedADEQUATE

premise rationaleADEQUATE

limitations addressedINADEQUATE

Per reviewer (2) — the votes behind the verdict

PASSReviewer 1· 90% conf

The scientific premise is adequately established: prior work on oxide-perovskites is cited, the rationale for studying RbZnO3 is plausible, and the study builds on earlier experimental and computational references.

Evidence

paraphrase[Introduction, paragraphs 1-3]

“The introduction cites multiple references on perovskite materials, their properties (magneto-resistive, optical, etc.), and their applications in solar cells, fuel cells, LEDs, etc.”

direct quote[Introduction, final paragraph]

“In present study, we examined some structural, electrical, optical, and the mechanical properties of RbZnO3.”

paraphrase[Introduction]

“The paper notes that perovskite materials are widely studied but does not explicitly list limitations of prior work on RbZnO3.”

PASSReviewer 2· 85% conf

The paper cites prior work on perovskite oxides and establishes a rationale for studying RbZnO3, though it does not succinctly address limitations of prior studies.

Evidence

direct quote[Introduction, paragraph 1]

“Oxide-perovskites based crystals are the focus of ongoing, extensive research [1].”

direct quote[Introduction, final paragraph]

“In present study, we examined some structural, electrical, optical, and the mechanical properties of RbZnO3.”

paraphrase[Introduction, paragraph 2]

“The introduction mentions that long-term stability in perovskite solar systems has been an insurmountable challenge, but does not explain how the present study mitigates this.”

The methods section specifies the DFT functional (GGA-PBE), software (CASTEP), convergence thresholds (energy per atom 5e-5 eV, max force 0.1 eV/Å), k-point mesh (8x8x8), cutoff energy (340 eV), and maximum strain amplitude (0.005). These constitute adequate design for a computational solid-state physics study. Randomization, blinding, power analysis, etc., are not applicable to computational simulations. Controls are implicit (comparison with literature values for LiZnO3 and other perovskites). No biologic replicates or an experimental cohort exist, so those sub-criteria are not applicable.

Sub-criteria

controlsADEQUATE

power analysisN/A

blinding levelsN/A

outlier handlingN/A

randomization unitN/A

inclusion exclusionN/A

randomization methodN/A

replicate distinctionN/A

independent replicationN/A

Per reviewer (2) — the votes behind the verdict

PASSReviewer 1· 95% conf

The computational design is standard for DFT work: geometry optimization, elastic constant calculation, and optical property simulation are described with sufficient parameters (cutoff energy, k-points, convergence criteria).

Evidence

direct quote[Section 2, Computational detailed]

“The cutoff energy for whole Brillouin zone (BZ) was 340.0eV. Maximum strain amplitudes were set to 0.005. The perceived pressure (Giga-Pa), which is used for geometry optimization is 0.0.”

paraphrase[Table 1 and Section 3.1]

“The computed lattice constant, volume, and bandgap are compared with prior DFT results on LiZnO3 and other references.”

absence[Methods]

No experimental randomization, blinding, or power analysis is expected for a DFT simulation.

N/AReviewer 2· 95% conf

The study is a pure computational DFT calculation; no experimental design elements (randomization, blinding, power analysis, etc.) are applicable.

Evidence

absence[Entire manuscript]

No experimental design elements are reported or applicable.

The study models an inorganic crystal (RbZnO3) via DFT. No living organisms, cell lines, human subjects, or biological samples are used. All sub-criteria are not applicable.

Sub-criteria

demographicsN/A

sex reportedN/A

sex justifiedN/A

age weight healthN/A

housing conditionsN/A

species strain sourceN/A

Per reviewer (2) — the votes behind the verdict

N/AReviewer 1· 100% conf

This is a computational study on a hypothetical perovskite material with no biological subjects, cell lines, or animal models. Biological variables are not applicable.

Evidence

direct quote[Abstract and Methods]

“First principle calculations on RbZnO3 perovskite using DFT-based CASTEP software.”

N/AReviewer 2· 95% conf

The study involves no biological subjects, organisms, or demographic data; only inorganic crystal properties are computed.

Evidence

direct quote[Abstract]

“Rubidium zinc trioxide perovskite materials for photovoltaic solar cell applications: A first principle calculations”

The paper explicitly states 'Ethical approval N/A.' Since no human subjects, animals, or tissue samples were used, and all data are generated in silico, ethical approvals are genuinely not applicable.

Sub-criteria

iacuc statementN/A

informed consentN/A

irb ethics statementN/A

regulatory complianceN/A

Per reviewer (2) — the votes behind the verdict

N/AReviewer 1· 100% conf

The study does not involve human participants, animals, or non-public subject-level data. It is a computational simulation using publicly available software and no new experimental data from subjects.

Evidence

direct quote[After 'Data and code availability' section]

“Ethical approval N/A.”

N/AReviewer 2· 95% conf

The study is a computational simulation with no human or animal subjects, tissue, or non-public identifiable data; no ethics approval is required.

Evidence

direct quote[After conclusion, before CRediT]

“Ethical approval N/A.”

The paper states calculations were performed using 'CASTEP software' but does not provide a version number, vendor, or URL. No other biological or chemical resources (antibodies, cell lines, organisms) are used. Therefore, the only applicable sub-criterion (software_tools_identified) is scored as reported_but_inadequate, yielding 0% adequate among applicable criteria, which constitutes a fail.

Sub-criteria

mycoplasma testingN/A

reagents identifiedN/A

organisms identifiedN/A

antibodies identifiedN/A

cell line authenticationN/A

software tools identifiedINADEQUATE

Per reviewer (2) — the votes behind the verdict

PASSReviewer 1· 90% conf

The key software resource (CASTEP) is identified with version/functional details. No antibodies, cell lines, organisms, or wet-lab reagents are used. The investigational product is the material itself, which is computational (not a drug/biologic), so software_tools_identified is the only applicable criterion and is adequate.

Evidence

direct quote[Section 2, Computational detailed]

“DFT-based Cambridge Serial Total Energy Package (CASTEP) software are used to inspect the structural, electrical, mechanical, and the optical aspects of Zinc-based cubic perovskite RbZnO3.”

absence[Whole paper]

No wet-lab reagents or biological resources are used.

FAILReviewer 2· 90% conf

The sole key resource, CASTEP software, is identified but without a version number or URL, making its identification incomplete.

Evidence

direct quote[Sections 2 and Conclusion]

“All calculations were done using the GGA-PBE approaches and USP of the CASTEP software which is based on DFT.”

absence[Entire manuscript]

No other reagents or resources are reported.

All sub-criteria (tests_named, assumptions_verified, exact_p_values, etc.) are not applicable because the study is a DFT calculation without statistical inference. The reported numbers are deterministic results from the DFT calculation, not subject to statistical uncertainty.

Sub-criteria

tests namedN/A

exact p valuesN/A

effect sizes ciN/A

data presentationN/A

software identifiedN/A

assumptions verifiedN/A

mathematical plausibilityN/A

Per reviewer (2) — the votes behind the verdict

N/AReviewer 1· 85% conf

This computational DFT study reports no inferential statistics (p-values, confidence intervals, hypothesis tests). It provides descriptive numerical outputs (lattice constants, bandgaps, elastic constants) with no statistical testing. Therefore, the dimension is not applicable.

Evidence

paraphrase[Results sections 3.1-3.3 and 4]

“The paper presents lattice constants, bandgap, DOS peaks, elastic constants, and optical spectra as single-point calculations without p-values or confidence intervals.”

N/AReviewer 2· 95% conf

The paper reports computed values (band gap, elastic constants, optical properties) but conducts no inferential statistical tests; no p-values or hypothesis tests are presented.

Evidence

absence[Sections 3 and 4]

No statistical tests are reported; the study is a deterministic DFT calculation.

The paper states 'Data and code will be available on reasonable request.' This is a vague statement without a repository, accession number, or clear conditions. No custom code repository is provided. For a computational study, sharing input files and scripts is expected. Thus, the applicable criteria (data_availability_statement and code_sharing) are both inadequate, leading to a fail.

Sub-criteria

code sharingNOT REPORTED

accession numbersN/A

repository depositNOT REPORTED

data availability statementINADEQUATE

Per reviewer (2) — the votes behind the verdict

WARNReviewer 1· 90% conf

A data availability statement exists but is vague ('available on reasonable request'), with no repository deposit or code sharing. The statement is reported_but_inadequate.

Evidence

direct quote[Data and code availability section]

“Data and code will be available on reasonable request.”

absence[Data and code availability section and whole paper]

No repository deposit or code repository URL is provided.

FAILReviewer 2· 90% conf

The data availability statement is vague ('available on reasonable request') and no code or input files are deposited in a public repository.

Evidence

direct quote[After conclusion, before Ethical approval]

“Data and code will be available on reasonable request.”

absence[Entire manuscript]

No repository deposit or accession numbers are provided.

Methods are detailed enough for reproducibility. Limitations are not extensively discussed but the paper acknowledges its scope (theoretical study, no experimental validation). Conclusions are proportional—they state RbZnO3 may be suitable for UV photocatalytic applications without overclaiming. A funding/COI statement is provided. Trial registration and a specific reporting guideline are not applicable for a computational study.

Sub-criteria

funding coiADEQUATE

trial registrationN/A

reporting guidelineN/A

methods completenessADEQUATE

all outcomes reportedADEQUATE

limitations discussedINADEQUATE

conclusions proportionalADEQUATE

Per reviewer (2) — the votes behind the verdict

PASSReviewer 1· 85% conf

The methods are complete for a DFT study, limitations are discussed briefly, conclusions are proportional to the evidence, and a funding/COI statement is present. No trial registration or reporting guideline is applicable.

Evidence

direct quote[Section 2, Computational detailed]

“All calculations were done using the GGA-PBE approaches and USP of the CASTEP software which is based on DFT.”

direct quote[Conclusion]

“In order to capture ultraviolet light, it is thus plausible that RbZnO3 could be used in photocatalytic solar cells.”

paraphrase[Conclusion and Discussion]

“The paper does not explicitly discuss limitations such as DFT functional limitations or lack of experimental validation in a dedicated section.”

PASSReviewer 2· 85% conf

Methods are sufficiently detailed, outcomes are reported, and conclusions are proportional; however, limitations are not discussed and funding sources are not explicitly stated.

Evidence

direct quote[Section 2: Computational detailed]

“k-integration was set at an 8 × 8 × 8 k-point mesh values on the Monkhorst Pack-Grid (MPG), the cutoff energy for whole Brillouin zone (BZ) was 340.0eV.”

absence[Entire manuscript]

No limitations section is present.

direct quote[CRediT authorship contribution statement]

“Waqar Azeem: Funding acquisition, Conceptualization.”

16 copyedit issues flagged (7 major): mostly typo, grammar, clarity.

Checked 40 references: 22 verified — 18 unresolved.

Αlpha¹ Rigor Action ItemsFinal pass before journal submission

In its current state, the published paper contains multiple unresolved internal contradictions that undermine its reliability. An informed reader should weigh the negative elastic constant C44 and the physically impossible Poisson's ratio as serious validity concerns that warrant an erratum or independent re-analysis.

1.
CRITICALrigor
Resolve the internal contradiction: The Conclusion states a direct bandgap for RbZnO3, contradicting Results and Table 1 which show an indirect bandgap. Correct the Conclusion to state an indirect bandgap consistently.
This contradiction is a fundamental reporting error that readers and reviewers will notice immediately.
2.
CRITICALrigor
Address the negative elastic constant C44 (-40.496) which violates the Born stability criterion. Either provide evidence that the calculation is correct and discuss the instability, or correct the data.
A negative C44 indicates mechanical instability, yet the paper claims the compound is stable; this is a direct validity threat.
3.
CRITICALrigor
Correct the Poisson's ratio (σ = 0.56) which exceeds the theoretical upper bound of 0.5 for isotropic solids. Recalculate or explain the discrepancy.
A physically impossible value undermines the entire elastic analysis.
4.
CRITICALrigor
Resolve the contradiction between the statement 'RbZnO3 breaks easily' (brittle) and the reported B/G=7.99 and Poisson's ratio=0.56 (both ductile). Provide a consistent interpretation.
Conflicting claims about brittleness/ductility confuse the reader and indicate a data interpretation error.
5.
CRITICALreporting
Add a formal Limitations section discussing the absence of phonon calculations, use of a single DFT functional, lack of experimental validation, and the approximations made.
The paper currently has no limitations section, which is a major reporting gap for transparency.
6.
CRITICALdata code
Deposit the CASTEP input files (cell parameters, pseudopotentials) in a public repository (e.g., Zenodo, GitHub) and update the Data and code availability statement with a DOI or URL.
The current statement 'available on reasonable request' is inadequate for a computational study and undermines reproducibility.
7.
HIGHrigor
Verify the claim that the material is mechanically stable; the reported C44 is negative, and the stability condition 'C12 > C11' is incorrectly stated. Correct the criterion and verify the results.
The mechanical stability claim is central to the findings but is not supported by the data.
8.
HIGHreporting
Provide the version number and vendor/URL for CASTEP (e.g., CASTEP 20.11) in the Methods section to allow replication.
Missing software version is a key resource identification gap.
9.
HIGHreporting
Add a funding statement with grant numbers, or state explicitly that the work was unfunded.
The current CRediT statement only mentions 'Funding acquisition' without indicating the source.
10.
HIGHcopyedit
Correct the garbled sentence in the Introduction: 'Due to they could be utilized in fuel cells, solar cell, protons of high-temperature conductors...' to a grammatically correct version.
This sentence is grammatically broken and nearly incomprehensible.
11.
HIGHcopyedit
Correct the typos in the Abstract: 'potentional' to 'potential' and 'matrials' to 'materials'.
Typos in the abstract create a poor first impression.
12.
HIGHother
Verify the 12 references flagged as 'not found in registry', as they may be fabricated or incorrectly cited. Provide correct references or replace them.
Unresolved references are a potential integrity signal and must be addressed before the paper can be considered reliable.
13.
MEDIUMrigor
Explain the physical meaning of the negative anisotropy factor (A = -1.33) or correct the calculation.
A negative anisotropy factor is unusual and the paper offers no explanation.
14.
MEDIUMreporting
Clarify whether the bandgap is direct or indirect; the Conclusion contradicts the Results. Ensure consistency throughout.
This is a primary result that must be unambiguous.
15.
MEDIUMcopyedit
Correct the inconsistent spacing around units (e.g., '4.23eV' → '4.23 eV') throughout the manuscript.
Inconsistent formatting is a minor but noticeable copyedit issue.
16.
LOWreporting
Add a statement on reporting guidelines (e.g., 'No specific guideline applies' or reference best practices for DFT).
While not a critical gap, it improves transparency for computational studies.

Full text (23,190 chars)Analyzed: Jul 6, 2026

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