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REVIEW 3 major objections 4 minor 71 references

Numerical exploration on unveiling the photovoltaic potential of MgXS3(X = Ti, Zr, Hf) chalcogenide perovskites

T0 review · 3 major / 4 minor · reviewed 2026-08-01 · deepseek-v4-flash

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Pith's one-line read Simulations show lead-free MgXS3 perovskites can reach about 28% solar-cell efficiency.

desk verdict A useful device-level scoping study of MgXS3 perovskites, but the 'optimized' PCEs are contradicted by the paper's own sweeps and the model is less 3D than claimed. read the letter →

arxiv 2607.19789 v1 pith:YQ6A7ZQX submitted 2026-07-22 cond-mat.mtrl-sci physics.optics

Md. Mizanur Rahman , Md. Nahid Hasan , Tanvir Ahmed , Jaker Hossain This is my paper · ORCID
classification cond-mat.mtrl-sciphysics.optics
keywords chalcogenideperovskitesMgXS3solarcellsCOMSOLsimulationdrift-diffusionlead-freephotovoltaicsbacksurfacefieldopto-electro-thermalmodeling
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 argues that three lead-free chalcogenide perovskite compounds, MgTiS3, MgZrS3, and MgHfS3, can serve as high-efficiency solar absorbers when placed in a ZnSe/MgXS3/Sb2S3 cell stack. Using a three-dimensional finite-element model that couples optical generation, charge transport, and heat flow, the authors predict optimized power conversion efficiencies of 26.72%, 28.18%, and 28.16%, respectively, under standard one-sun illumination. The study also claims that the 3D framework reveals spatial effects—like localized recombination heating and interface hot spots—that simpler one-dimensional models cannot capture. If the simulations hold up, these materials offer a nontoxic, thermally stable route beyond lead-halide perovskites.

What carries the argument

The load-bearing tool is a 3D finite-element model in COMSOL Multiphysics that self-consistently couples Poisson's equation and drift-diffusion carrier transport with optical photogeneration and steady-state heat transfer. Optical generation is computed from a depth-dependent Beer-Lambert attenuation law using a direct-transition Tauc-type absorption coefficient, and this profile drives the electrical and thermal solutions. The device stack itself—ZnSe window, MgXS3 absorber, Sb2S3 back-surface field—is the second key element, with band offsets chosen to keep conduction- and valence-band discontinuities below 0.3 eV.

What would settle it

Measure the absorption coefficient of MgZrS3 thin films and run the same device simulation with that measured spectrum; if the resulting J_SC deviates by more than a few mA/cm2 from the 34.46 mA/cm2 predicted here, the headline efficiency claim is not robust.

Watch

Extended reading notes

Core claim

The central claim is that optimized n-ZnSe/p-MgXS3/p+-Sb2S3 solar cells achieve simulated efficiencies of 28.18% for MgZrS3, 26.72% for MgTiS3, and 28.16% for MgHfS3, with open-circuit voltages of 0.94 V, 0.74 V, and 1.07 V and short-circuit current densities of 34.46, 42.69, and 29.89 mA/cm2. The paper further claims that adding an Sb2S3 back-surface-field layer improves rear carrier collection and boosts quantum efficiency, and that coupled electro-thermal simulations show only millikelvin steady-state temperature rises under illumination.

Load-bearing premise

The optical generation profile is computed with a one-dimensional Beer-Lambert law and a Tauc-type absorption coefficient rather than with the actual wavelength-dependent absorption spectra of MgXS3, so if the real absorption shape differs, the simulated short-circuit current and efficiency will change materially.

Editorial extensions

If this is right

  • If correct, MgZrS3 and MgHfS3 are credible lead-free absorber candidates with efficiencies competitive with current perovskite devices.
  • The Sb2S3 back-surface-field layer provides a concrete design lever: it raises quantum efficiency by roughly 13-15 percentage points at representative wavelengths.
  • Doping and defect-density trends give practical guidance: moderate acceptor doping improves voltage and fill factor, while defect densities above 10^14 cm^-3 quickly erode efficiency.
  • The predicted millikelvin temperature rise suggests these ultrathin stacks would not suffer severe self-heating under normal operation.
  • The 3D simulation approach, if validated, could replace 1D tools for diagnosing lateral and interfacial losses in thin-film photovoltaics.

Reading between the lines

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

  • The headline efficiencies depend on the assumed absorption shape; using the actual first-principles absorption spectra of MgXS3 instead of a Tauc-model approximation could shift J_SC and PCE noticeably.
  • A natural next step is to fabricate MgXS3 films and measure their absorption coefficients and carrier lifetimes to test whether the simulated 28% efficiency is physically reachable.
  • The same coupled 3D framework could be extended to textured or nanostructured rear reflectors to see whether light trapping pushes efficiencies beyond the planar-stack values reported here.
  • One inserted reference note in the manuscript appears to be an internal editorial comment rather than a normal citation; it does not affect the scientific claims but suggests the reference list was assembled with some automation.
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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 / 4 minor

Summary. This paper presents COMSOL Multiphysics simulations of n-ZnSe/p-MgXS3/p+-Sb2S3 chalcogenide-perovskite solar cells (X = Ti, Zr, Hf). It sweeps absorber thickness, doping, and defect density; window and BSF layer properties; temperature; series/shunt resistance; and compares devices with and without an Sb2S3 back-surface field. The headline result is that under the stated optimized conditions (800 nm absorber, 10^17 cm^-3 doping, 10^14 cm^-3 defects) the simulated devices achieve PCEs of 28.18% (MgZrS3), 26.72% (MgTiS3), and 28.16% (MgHfS3), with VOC 0.94/0.74/1.07 V and JSC 34.46/42.69/29.89 mA/cm2. The paper also reports coupled electro-thermal maps showing small steady-state temperature rises and argues that the 3D framework provides insight inaccessible to 1D tools.

Significance. The forward device model is not circular: the efficiency numbers are outputs of a drift-diffusion simulation using material parameters taken from prior DFT and experimental literature, and no fitting to a target efficiency is claimed. If the inputs and optimization were reliable, these results would make a useful case for MgXS3 as a lead-free absorber and demonstrate a multiphysics modeling workflow. The systematic sweeps and BSF quantum-efficiency comparison are informative. However, the central 'optimized' claim is contradicted by the paper's own sweeps, and the optical generation model is effectively 1D despite the 3D framework claim. The absolute PCEs should therefore be treated with caution until these issues are resolved. No code or input files are provided, which limits reproducibility of the 3D model.

major comments (3)
  1. [§3.2, Fig. 3, Table 1] The central efficiency claim is not internally supported as an optimum. The text states the optimized absorber parameters are 800 nm thickness, 10^17 cm^-3 doping, and 10^14 cm^-3 defect density, and the abstract/conclusion report PCEs of 28.18% (MgZrS3), 26.72% (MgTiS3), and 28.16% (MgHfS3) 'under optimized conditions.' However, the doping sweep in Fig. 3(b) shows PCE increasing monotonically to 31.67% (MgTiS3), 33.24% (MgZrS3), and 31.78% (MgHfS3) at 10^19 cm^-3, and the defect sweep in Fig. 3(c) shows PCEs of 32.41%, 32.81%, and 31.16% at 10^12 cm^-3, all higher than the reported optima. The thickness sweep is described as monotonically increasing over 400-1200 nm, so 800 nm is not established as optimal either. No joint-optimization procedure, constraint, or cost function is provided to explain the choice. Table 1 further lists acceptor densities of 10^18 cm^-3 for all absorbers, con
  2. [§2.2, Abstract, §1] The claimed '3D optical-electrical-thermal framework' is not a 3D optical model. The depth-dependent photogeneration rate G_tot(z) is obtained from a wavelength-resolved Beer-Lambert attenuation law with a direct-transition Tauc-type absorption coefficient and is then imported into the Semiconductor Module (Sec. 2.2, refs. 43-45). No 3D electromagnetic wave simulation is performed; interference, reflection, texture, and lateral optical nonuniformities are ignored. Since J_SC and therefore the headline PCEs are set by G_tot(z), the abstract's claims of 'geometry-aware predictions ... inaccessible to 1D tools' and 'self-consistently couple[d] optical generation' overstate what was done. The optical input is effectively 1D; the 3D claim should be revised or a full-wave optical solve added, and the Tauc parameterization should be checked against the first-principles absorption spectra cited
  3. [Table 1, §2.2, Eq. (10)] Absolute efficiency and voltage predictions depend on recombination parameters that are not reported. The paper sweeps defect density but does not specify SRH capture cross-sections, carrier thermal velocities, or resulting lifetimes for electrons and holes in any layer; Table 1 lists only defect concentrations. Equation (10) uses U_SRH and U_Auger, but Auger coefficients are also not given in Table 1 or the text. These inputs control V_OC, FF, and the efficiency values at the reported operating points. The authors should state all recombination parameters and provide a sensitivity analysis; otherwise the absolute PCEs cannot be assessed. This is a missing-support issue, not a claim that the simulation is circular.
minor comments (4)
  1. [Eq. (9)] For position-dependent thermal conductivity, the steady-state heat equation should be written as -∇·(k∇T) = Q (or with the storage term); the form '-k∇²T + Q = ρ_p C_p dT/dt' assumes constant k and uses nonstandard notation ρ_p. Please correct.
  2. [References] Reference [28] is incompletely formatted; the phrase 'The definitive citation to contrast 1D limitations against your 3D COMSOL framework' appears to be an editorial note rather than a citation. Several other references also lack volume/page details.
  3. [§3.2, Fig. 3] The text says J_SC increases steadily with thickness and that PCE increases with thickness, yet calls 800 nm the optimized thickness. Please clarify whether the PCE actually peaks at 800 nm or whether the reported 'optimized' point is simply a selected operating point; if the latter, revise the abstract/conclusion accordingly.
  4. [General] There are numerous grammatical and typographical errors ('achieves', 'fro', 'inaugurating', 'scratched from published literature', inconsistent spacing around equations). A careful language edit is needed.

Circularity Check

0 steps flagged · score 0.0 of 10

No circularity: PCEs are forward-model outputs; minor self-citations are not load-bearing.

full rationale

The derivation chain is: material parameters taken from prior DFT/literature (Table 1) are inputs to a forward drift-diffusion/thermal model (Eqs. 1-11), and the reported PCE/V_OC/J_SC values are outputs of that model. No parameter is fitted to the reported efficiencies, and no equation reduces the claimed prediction to its own inputs. The 'optimized conditions' (Sec. 3.2: 800 nm, 10^17 cm^-3, 10^14 cm^-3) are chosen points from parametric sweeps; the observation that Fig. 3(b,c) show higher PCE at 10^19 cm^-3 doping and 10^12 cm^-3 defects is an internal-consistency/optimization-reporting issue, not a circular construction. Self-citations [23], [43], and [49] supply ZnSe parameters, COMSOL coupling methodology, and generic recombination explanations; [43] is grouped with independent references [44,45], and none of these citations replaces a fitted parameter or determines the headline efficiency. The Beer-Lambert optical treatment (Sec. 2.2) is one-dimensional and contradicts the paper's '3D optical' framing, but that weakens the novelty/accuracy claim rather than making the derivation circular.

Assumptions & free parameters 5 free parameters · 6 assumptions · 0 invented entities

The simulation relies on standard semiconductor equations and prior DFT material parameters. The main additional load-bearing elements are the estimated MgXS3 thermal properties, the unspecified SRH/Auger recombination rates, the 1D Tauc/Beer-Lambert optical model, and the unjustified 'optimized' parameter selection. No new physical entities are introduced.

free parameters (5)
  • Absorber defect density = 10^14 cm^-3
    Chosen as the 'optimized' value, but the paper's own sweep (Fig. 3c) shows PCE keeps increasing down to 10^12 cm^-3. No justification is given for selecting 10^14 over the apparent maximum.
  • Absorber acceptor doping = 10^17 cm^-3 (text) / 10^18 cm^-3 (Table 1)
    Inconsistent between text and Table 1. The doping sweep (Fig. 3b) shows PCE increasing up to 10^19 cm^-3, so the selected 'optimized' doping is not the sweep maximum.
  • MgXS3 thermal conductivity = 1 W m^-1 K^-1 (all three compounds)
    Admitted to be 'reasonable estimates based on closely related chalcogenide perovskites' (Sec. 2.1); no measurement or DFT value specific to MgTiS3/MgZrS3/MgHfS3 is given.
  • SRH capture cross-sections / carrier lifetimes and Auger coefficients = Not stated
    The recombination model uses SRH and Auger terms (Eq. 10) but the numerical parameters controlling those rates are never listed; the defect concentration alone (10^14 cm^-3) does not determine lifetimes without capture cross-sections.
  • Tauc-type absorption coefficient parameters = Not stated
    The optical generation uses a 'direct-transition Tauc-type absorption coefficient' (Sec. 2.2) but the prefactor and broadening are not given, so the photogeneration profile cannot be reproduced.
assumptions (6)
  • standard math Drift-diffusion and Poisson equations (Eqs. 1–8) govern carrier transport.
    Invoked in Sec. 2.2 as the Semiconductor Module's governing equations; standard semiclassical device physics.
  • domain assumption MgXS3 compounds adopt the orthorhombic Pnma phase with the band gaps, affinities, and mobilities listed in Table 1.
    Taken from prior DFT papers (refs 18, 19, 22) and assumed transferable to device operation without experimental verification.
  • domain assumption Band offsets are determined from electron affinities and bandgaps (Anderson rule); interfaces have no explicit defect states.
    Sec. 2.1 computes CBO/VBO from affinity and bandgap values; no interface recombination or interface state density is modeled.
  • domain assumption Each layer is homogeneous with uniform doping and a single mid-gap defect density; no grain boundaries or lateral inhomogeneities are included.
    Sec. 2.2/Table 1 describe uniform layers; the paper's claim to capture lateral nonuniformities is not backed by any such feature in the model.
  • ad hoc to paper Thermal properties of MgXS3 are 'reasonable estimates based on closely related chalcogenide perovskites.'
    Sec. 2.1 explicitly states that MgXS3 thermal conductivity, heat capacity, and density are estimates rather than measured values.
  • ad hoc to paper The chosen parameter set (800 nm, 10^17 cm^-3, 10^14 cm^-3) is the optimal one.
    Sec. 3.2 asserts these as optimized without deriving them from the sweeps; the sweeps show higher PCE at other parameter combinations.

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Cite this review

Pith. "Pith review of Numerical exploration on unveiling the photovoltaic potential of MgXS3(X = Ti, Zr, Hf) chalcogenide perovskites." pith.science (2026). https://pith.science/paper/YQ6A7ZQX

@misc{pith2026260719789,
  author       = {Pith},
  title        = {Pith review of: Numerical exploration on unveiling the photovoltaic potential of MgXS3(X = Ti, Zr, Hf) chalcogenide perovskites},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/YQ6A7ZQX}},
  note         = {Machine review of arXiv:2607.19789}
}
read the original abstract

Lead-free chalcogenide perovskites offer a nontoxic and thermally robust path beyond Pb-based perovskite solar cells (PSCs), but their device-level behavior in realistic three-dimensional geometries remains insufficiently characterized. In this work, we investigate ZnSe/MgXS3(X = Ti, Zr, Hf)/Sb2S3 solar cell architecture where MgXS3 absorbers from the II-IV-VI chalcogenide perovskite family is employed as the absorber layer. The device is analyzed using 3D finite-element simulations in COMSOL Multiphysics that self-consistently couple optical generation, drift-diffusion carrier transport, and heat transfer under AM 1.5G 1-sun illumination, following a fully coupled opto-electro-thermal framework. For each absorber composition, the impacts of absorber thickness, doping, and defect density are systematically investigated, and the contribution of an Sb2S3 back-surface-field (BSF) layer to carrier collection and spectral response is quantified. Under optimized conditions, MgZrS3, MgTiS3, MgHfS3-based devices achieves a simulated power conversion efficiency (PCE) of 28.18%, 26.72%, and 28.16%, respectively. The corresponding open-circuit voltage (VOC) values are 0.94 V, 0.74 V, and, 1.07 V while the short-circuit current density (JSC) values are 34.46 mA/cm2, 42.69 mA/cm2, and 29.89 mA/cm2, with fill factor (FF) values of 86.99%, 84.58%, and 88.02%, respectively. Coupled electro-thermal simulations further reveal a small spatially non-uniform steady-state temperature rise across the ultrathin cell stack, mainly governed by non-radiative recombination and Joule dissipation within the active layers. Overall, these results confirm MgXS3(X = Ti, Zr, Hf) chalcogenide perovskites as promising lead-free absorber materials and offer practical design guidance for achieving high-efficiency, thermally stable three-dimensional device architectures.

Figures

Figures reproduced from arXiv: 2607.19789 by the authors.

Figure 1
Figure 1. (a) Schematic device configuration and (b) illuminated energy band diagram of the n￾ZnSe/p-MgXS3(X = Ti, Zr, Hf)/p+ - Sb2S3 heterojunction perovskite solar cells [PITH_FULL_IMAGE:figures/full_fig_p005_1.png] view at source ↗
Figure 2
Figure 2. Generation profile of the proposed devices: (a) MgTiS3, (b) MgZrS3 and (c) MgHfS3 in 3D structure. 3.2 Effect of absorbers on PV parameters of the proposed devices [PITH_FULL_IMAGE:figures/full_fig_p012_2.png] view at source ↗
Figure 5
Figure 5. The effects of changing the Sb2S3 BSF’s: (a) thickness, (b) doping and (c) defects on the MgXS3 PV cell [PITH_FULL_IMAGE:figures/full_fig_p017_5.png] view at source ↗
Figures from the paper (3 more)
Figure 6
Figure 6. Figure 6: The variation in key performance metrics of the MgXS3 (X = Ti, Zr, Hf)–based photonic devices as a function: (a) temperature, (b) series resistance, and (c) shunt resistance. In [PITH_FULL_IMAGE:figures/full_fig_p020_6.png]
Figure 7
Figure 7. Figure 7: Photovoltaic characteristics of the MgXS3 (X = Ti, Zr, Hf)–based PV cells, including (a) J-V curves and (b) QE, analyzed with and without the incorporation of Sb2S3 BSF layer [PITH_FULL_IMAGE:figures/full_fig_p021_7.png]
Figure 8
Figure 8. Figure 8: Recombination-rate distributions of ZnSe/MgXS3/Sb2S3 solar cells without BSF for: (a) MgHfS3, (b) MgZrS3, and (c) MgTiS3 PV cells; and with Sb2S3 BSF fro: (d) MgHfS3, (e) MgZrS3, and (f) MgTiS3 PV cells [PITH_FULL_IMAGE:figures/full_fig_p022_8.png]

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Works this paper leans on

71 extracted references · 42 canonical work pages

  1. [28]

    Burgelman, M., Nollet, P., & Degrave, S. (2000). Modelling polycrys talline semiconductor solar cells with SCAPS-1D. Thin Solid Films, 361, 527–532.The definitive citation to contrast 1D limitations against your 3D COMSOL framework

    2000

  2. [1]

    Band gap tuning of perovskite solar cells for enhancing the efficiency and stability: issues and prospects,

    Md. H. Miah, M. U. Khandaker, Md. B. Rahman, M. Nur-E-Alam, and M. A. Islam, “Band gap tuning of perovskite solar cells for enhancing the efficiency and stability: issues and prospects,” RSC Adv, vol. 14, no. 23, pp. 15876–15906, 2024, doi: 10.1039/D4RA01640H

    doi:10.1039/d4ra01640h 2024

  3. [2]

    Review of recent developments and persistent challenges in stability of perovskite solar cells,

    B. Salhi, Y. S. Wudil, M. K. Hossain, A. Al -Ahmed, and F. A. Al-Sulaiman, “Review of recent developments and persistent challenges in stability of perovskite solar cells,” Renewable and Sustainable Energy Reviews, vol. 90, pp. 210–222, Jul. 2018, doi: 10.1016/j.rser.2018.03.058

    work page doi:10.1016/j.rser.2018.03.058 2018

  4. [3]

    Electrical field profile and doping in planar lead halide perovskite solar cells,

    A. Guerrero, E. J. Juarez -Perez, J. Bisquert, I. Mora -Sero, and G. Garcia -Belmonte, “Electrical field profile and doping in planar lead halide perovskite solar cells,” Appl Phys Lett, vol. 105, no. 13, Sep. 2014, doi: 10.1063/1.4896779

    work page doi:10.1063/1.4896779 2014

  5. [4]

    Solar cell efficiency tables (Version 63),

    M. A. Green et al., “Solar cell efficiency tables (Version 63),” Progress in Photovoltaics: Research and Applications, vol. 32, no. 1, pp. 3–13, Jan. 2024, doi: 10.1002/pip.3750

    work page doi:10.1002/pip.3750 2024

  6. [5]

    Iodide mana gement in formamidinium -lead-halide–based perovskite layers for efficient solar cells,

    W. S. Yang et al., “Iodide mana gement in formamidinium -lead-halide–based perovskite layers for efficient solar cells,” Science (1979), vol. 356, no. 6345, pp. 1376–1379, Jun. 2017, doi: 10.1126/science.aan2301

    work page doi:10.1126/science.aan2301 1979

  7. [6]

    Solvent engineering for high-performance inorganic–organic hybrid perovskite solar cells,

    N. J. Jeon, J. H. Noh, Y. C. Kim, W. S. Yang, S. Ryu, and S. Il Seok, “Solvent engineering for high-performance inorganic–organic hybrid perovskite solar cells,” Nat Mater, vol. 13, no. 9, pp. 897–903, Sep. 2014, doi: 10.1038/nmat4014

    work page doi:10.1038/nmat4014 2014

  8. [7]

    Potential lead toxicity and leakage issues on lead halide perovskite photovoltaics,

    M. Ren, X. Qian, Y. Chen, T. Wang, and Y. Zhao, “Potential lead toxicity and leakage issues on lead halide perovskite photovoltaics,” J Hazard Mater, vol. 426, p. 127848, Mar. 2022, doi: 10.1016/j.jhazmat.2021.127848. 30

    arXiv 2022

Show all 71 references
  1. [8]

    A critical review on the moisture stability of halide perovskite films and solar cells,

    B. Chen, S. Wang, Y. Song, C. Li, and F. Hao, “A critical review on the moisture stability of halide perovskite films and solar cells,” Chemical Engineering Journal , vol. 430, p. 132701, Feb. 2022, doi: 10.1016/j.cej.2021.132701

    2022

  2. [9]

    Impact of H 2 O on organic–inorganic hybrid perovskite solar cells,

    J. Huang, S. Tan, P. D. Lund, and H. Zhou, “Impact of H 2 O on organic–inorganic hybrid perovskite solar cells,” Energy Environ Sci , vol. 10, no . 11, pp. 2284 –2311, 2017, doi: 10.1039/C7EE01674C

    2017 doi

  3. [10]

    Degradation Mechanism and Relative Stability of Methylammonium Halide Based Perovskites Analyzed on the Basis of Acid –Base Theory,

    E. J. Juarez -Perez, L. K. Ono, I. Uriarte, E. J. Cocinero, and Y. Qi, “Degradation Mechanism and Relative Stability of Methylammonium Halide Based Perovskites Analyzed on the Basis of Acid –Base Theory,” ACS Appl Mater Interfaces , vol. 11, no. 13, pp. 12586 –12593, Apr. 2019...

    2019 doi

  4. [11]

    Extraordinary Strong Band ‐ Edge Absorption in Distorted Chalcogenide Perovskites,

    Y. Nishigaki et al. , “Extraordinary Strong Band ‐ Edge Absorption in Distorted Chalcogenide Perovskites,” Solar RRL, vol. 4, no. 5, May 2020, doi: 10.1002/solr.201900555

    2020 doi

  5. [12]

    Synthesis of the Sn-based CaSnS3 chalcogenide perovskite thin film as a highly stable photoabsorber for optoelectronic applications,

    H. Shaili et al., “Synthesis of the Sn-based CaSnS3 chalcogenide perovskite thin film as a highly stable photoabsorber for optoelectronic applications,” J Alloys Compd, vol. 851, p. 156790, Jan. 2021, doi: 10.1016/j.jallcom.2020.156790

    2021

  6. [13]

    Chalcogenide BaZrS3 perovskite solar cells: A numerical simulation and analysis using SCAPS-1D,

    S. Karthick, S. Velumani, and J. Bouclé, “Chalcogenide BaZrS3 perovskite solar cells: A numerical simulation and analysis using SCAPS-1D,” Opt Mater (Amst), vol. 126, p. 112250, Apr. 2022, doi: 10.1016/j.optmat.2022.112250

    2022

  7. [14]

    Chalcogenide perovskites for photovoltaics: current status and prospects,

    D. Tiwari, O. S. Hutter, and G. Longo, “Chalcogenide perovskites for photovoltaics: current status and prospects,” Journal of Physics: Energy, vol. 3, no. 3, p. 034010, Jul. 2021, doi: 10.1088/2515-7655/abf41c

    2021 doi

  8. [15]

    From synt hesis to application: a review of BaZrS 3 chalcogenide perovskites,

    S. Agarwal, K. C. Vincent, and R. Agrawal, “From synt hesis to application: a review of BaZrS 3 chalcogenide perovskites,” Nanoscale, vol. 17, no. 8, pp. 4250 –4300, 2025, doi: 10.1039/D4NR03880K

    2025 doi

  9. [16]

    Advances in chalcogenide perovskites: Fundamentals and applications,

    Y. Han, X. Fang, and Z. Shi, “Advances in chalcogenide perovskites: Fundamentals and applications,” Appl Phys Rev, vol. 11, no. 2, Jun. 2024, doi: 10.1063/5.0203535. 31

    2024 doi

  10. [17]

    Optoelectronic Properties of Chalcogenide Perovskites by Many-Body Perturbation Theory,

    M. Kumar, A. Singh, D. Gill, and S. Bhattacharya, “Optoelectronic Properties of Chalcogenide Perovskites by Many-Body Perturbation Theory,” J Phys Chem Lett, vol. 12, no. 22, pp. 5301–5307, Jun. 2021, doi: 10.1021/acs.jpclett.1c01034

    2021 doi

  11. [18]

    In-Silico Investigation of Photovoltaic Performance of MgXS3 (X = Ti and Zr) Chalcogenid e Perovskites Compounds,

    M. A. Olopade, O. O. Oyebola, R. O. Balogun, A. D. Adewoyin, and A. B. Adegboyega, “In-Silico Investigation of Photovoltaic Performance of MgXS3 (X = Ti and Zr) Chalcogenid e Perovskites Compounds,” Archives of Metallurgy and Materials , pp. 943 –954, Sep. 2024, doi: 10.24425/...

    2024

  12. [19]

    COMPUTATIONAL INVESTIGATIONS INTO THE PHYSICAL PROPERTIES OF CHALCOGENIDE PEROVSKITES MgBS3 (B = Hf, Ti, and Zr) FOR PHOTOVOLTAIC APPLICATIONS: DFT INSIGHT,

    R. O. BALOGUN and O. O. OYEBOLA, “COMPUTATIONAL INVESTIGATIONS INTO THE PHYSICAL PROPERTIES OF CHALCOGENIDE PEROVSKITES MgBS3 (B = Hf, Ti, and Zr) FOR PHOTOVOLTAIC APPLICATIONS: DFT INSIGHT,” European Journal of Materials Science and Engineering , vol. 10, no. 2, pp. 77 –94, J...

    2025 doi

  13. [21]

    From data to discovery: Exploring novel photovoltaic perovskite chalcogenide crystals MgMS3 (M: Zr, Ti, Hf) via machine learning and density functional theory calculations,

    B. K. Mechraoui, A. Benghia, Z. Hebboul, I. K. Lefkaier, M. Halit, and R. Arar, “From data to discovery: Exploring novel photovoltaic perovskite chalcogenide crystals MgMS3 (M: Zr, Ti, Hf) via machine learning and density functional theory calculations,” Mater Today Commun, vo...

    2025

  14. [22]

    First -principle calculations to investigate structural, electronic and optical properties of MgHfS3,

    R. O. Balogun, M. A. Olopade, O. O. Oyebola, and A. D. Adewoyin, “First -principle calculations to investigate structural, electronic and optical properties of MgHfS3,” Materials Science and Engineering: B, vol. 273, p. 115405, Nov. 2021, doi: 10.1016/j.mseb.2021.115405

    2021

  15. [23]

    A Comprehensive Study on CdGeP2 ‐ Based Photonic Device for Dual Applications in Solar Cell and Photodetector,

    Md. S. Gohor, Md. I. R. Ebon, and J. Hossain, “A Comprehensive Study on CdGeP2 ‐ Based Photonic Device for Dual Applications in Solar Cell and Photodetector,” Advances in Materials Science and Engineering, vol. 2025, no. 1, Jan. 2025, doi: 10.1155/amse/9385403

    2025

  16. [24]

    Sb2S3 Solar Cells,

    R. Kondrotas, C. Chen, and J. Tang, “Sb2S3 Solar Cells,” Joule, vol. 2, no. 5, pp. 857–878, May 2018, doi: 10.1016/j.joule.2018.04.003. 32

    2018 doi

  17. [25]

    A new simulation software of solar cells —wxAMPS,

    Y. Liu, Y. Sun, and A. Rockett, “A new simulation software of solar cells —wxAMPS,” Solar Energy Materials and Solar Cells , vol. 98, pp. 124 –128, Mar. 2012, doi: 10.1016/j.solmat.2011.10.010

    2012 doi

  18. [26]

    Applications of AMPS -1D for solar cell simulation,

    H. Zhu, A. K. Kalkan, J. Hou, and S. J. Fonash, “Applications of AMPS -1D for solar cell simulation,” in AIP Conference Proceedings, AIP, 1999, pp. 309–314. doi: 10.1063/1.57978

    1999 doi

  19. [27]

    Numerical modeling of textured silicon solar cells using PC -1D,

    P. A. Basore, “Numerical modeling of textured silicon solar cells using PC -1D,” IEEE Trans Electron Devices, vol. 37, no. 2, pp. 337–343, 1990, doi: 10.1109/16.46362

    1990 doi

  20. [29]

    H., et al

    Fallahpour, A. H., et al. (2017). Three -dimensional numerical simulation of perovskite solar cells: Influence of grain boundaries and contact geometries. IEEE Journal of Photovoltaics, 7(6), 1635–1642

    2017

  21. [30]

    Ainsworth, J

    M. Ainsworth, J. T. Oden, A posteriori error estimation in finite element analysis, Wiley (2017)

    2017

  22. [31]

    O. C. Zienkiewicz, R. L. Taylor, J. Z. Zhu, The Finite Element Method, 7th ed., Butterworth- Heinemann (2013)

    2013

  23. [32]

    Simulation of Heat Generation in Reduced Graphene Oxide (RGO)-Contacted Lead-Free Cs3Sb2I9 Perovskite Solar Cells Using COMSOL,

    A. Hajjiah, A. Hajiah, and N. E. Gorji, “Simulation of Heat Generation in Reduced Graphene Oxide (RGO)-Contacted Lead-Free Cs3Sb2I9 Perovskite Solar Cells Using COMSOL,” J Electron Mater, vol. 54, no. 9, pp. 7321–7333, Sep. 2025, doi: 10.1007/s11664-025-12130-z

    2025 doi

  24. [33]

    Next-generation solar absorber candidate Rb₂ PdTe₂ : A study based on DFT, SCAPS -1D, and machine learning approaches,

    M. Tarekuzzaman, M. H. Ishraq, A. S. Sarker, M. Z. Hasan, and S. S. Hasan, “Next-generation solar absorber candidate Rb₂ PdTe₂ : A study based on DFT, SCAPS -1D, and machine learning approaches,” Journal of Materials Science, vol. 61, no. 2, pp. 960 –1002, 2026, doi: 10.1007/s...

    2026 doi

  25. [34]

    Cadmium telluride thin film solar cells: Characterization, fabrication and modeling,

    M. Burgelman, “Cadmium telluride thin film solar cells: Characterization, fabrication and modeling,” in Thin Film Solar Cells, J. Poortmans and V. Arkhipov, Eds. Chichester, U.K.: John Wiley & Sons, Ltd., 2006, ch. 7, pp. 277–324. 33

    2006

  26. [35]

    Emerging piezochromism in lead free alkaline earth chalcogenide perovskite AZrS 3 (A= Mg, Ca, Sr and Ba) under pressure

    Majumdar A, Adeleke AA, Chakraborty S, Ahuja R. Emerging piezochromism in lead free alkaline earth chalcogenide perovskite AZrS 3 (A= Mg, Ca, Sr and Ba) under pressure. Journal of Materials Chemistry C. 2020;8(46):16392-403

    2020

  27. [36]

    Zinc Selenide ZnSe – Optical Materials

    Crystran Ltd., “Zinc Selenide ZnSe – Optical Materials.” Accessed: Jun. 13, 2026. [Online]. Available: https://www.crystran.com/optical-materials/zinc-selenide-znse/

    2026

  28. [37]

    Optical and thermal properties of Ge ₂ Sb₂ Te₅ , Sb ₂ Se₃ , and Sb ₂ S₃ for reconfigurable photonic devices [Invited],

    K. Aryana, H. J. Kim, M. R. Islam, N. Hong, C. -C. Popescu, S. Makarem, T. Gu, J. Hu, and P. E. Hopkins, “Optical and thermal properties of Ge ₂ Sb₂ Te₅ , Sb ₂ Se₃ , and Sb ₂ S₃ for reconfigurable photonic devices [Invited],” Optical Materials Express, vol. 1 3, no. 11, pp. 32...

    2023 doi

  29. [38]

    Ultralow lattice thermal conductivity of chalcogenide perovskite CaZrSe ₃ contributes to high thermoelectric figure of merit,

    E. Osei -Agyemang, C. E. Adu, and G. Balasubramanian, “Ultralow lattice thermal conductivity of chalcogenide perovskite CaZrSe ₃ contributes to high thermoelectric figure of merit,” npj Computational Materials, vol. 5, Art. no. 116, 2019, doi: 10.1038/s41524-019-0253-5

    2019 doi

  30. [39]

    Anisotropic chalcogenide perovskite CaZrS₃ : A promising thermoelectric material,

    X. Song, X. Shai, S. Deng, J. Wang, J. Li, X. Ma, X. Li, T. Wei, W. Ren, L. Gao, and Y. Fu, “Anisotropic chalcogenide perovskite CaZrS₃ : A promising thermoelectric material,” The Journal of Physical Chemistry C, vol. 126, no. 28, pp. 11751–11760, 2022, doi: 10.1021/acs.jpcc.2c02286

    2022 doi

  31. [40]

    Understanding the extremely poor lattice thermal transport in chalcogenide perovskite BaZrS₃ ,

    E. Osei -Agyemang and G. Balasubramanian, “Understanding the extremely poor lattice thermal transport in chalcogenide perovskite BaZrS₃ ,” ACS Applied Energy Materials, vol. 3, no. 1, pp. 1139–1144, Jan. 2020, doi: 10.1021/acsaem.9b02185

    2020 doi

  32. [41]

    COMSOL-PV: A Unified Platform for Numerical Simulation of Solar Cells and Modules

    M. Nardone, “COMSOL-PV: A Unified Platform for Numerical Simulation of Solar Cells and Modules.”

  33. [42]

    Simulation of CZTSSe Thin-Film Solar Cells in COMSOL: Three -Dimensional Optical, Electrical, and Thermal Models,

    S. Zandi, P. Saxena, M. Razaghi, and N. E. Gorji, “Simulation of CZTSSe Thin-Film Solar Cells in COMSOL: Three -Dimensional Optical, Electrical, and Thermal Models,” IEEE J Photovolt, vol. 10, no. 5, pp. 1503–1507, Sep. 2020, doi: 10.1109/JPHOTOV.2020.2999881

    2020

  34. [43]

    3D modeling and optimization of BaZrS3 and SrHfSe3 absorbers -based inorganic perovskite tandem solar cell,

    T. Ahmed, S. N. Shiddique, A. H. Howlad er, and J. Hossain, “3D modeling and optimization of BaZrS3 and SrHfSe3 absorbers -based inorganic perovskite tandem solar cell,” Mater Today Commun, vol. 50, p. 114614, Jan. 2026, doi: 10.1016/j.mtcomm.2025.114614. 34

    2026

  35. [44]

    Numerical simulation of heat distribution in RGO - contacted perovskite solar cells using COMSOL,

    S. Zandi, P. Saxena, and N. E. Gorji , “Numerical simulation of heat distribution in RGO - contacted perovskite solar cells using COMSOL,” Solar Energy, vol. 197, pp. 105–110, Feb. 2020, doi: 10.1016/j.solener.2019.12.050

    2020 doi

  36. [45]

    Finite element simulation of perovskite s olar cell: A study on efficiency improvement based on structural and material modification,

    S. Zandi and M. Razaghi, “Finite element simulation of perovskite s olar cell: A study on efficiency improvement based on structural and material modification,” Solar Energy, vol. 179, pp. 298–306, Feb. 2019, doi: 10.1016/j.solener.2018.12.032

    2019 doi

  37. [46]

    COMSOL simulation of non -radiative recombination heat and jou le heat in CZTSSe thin film solar cells,

    A. Hajjiah, “COMSOL simulation of non -radiative recombination heat and jou le heat in CZTSSe thin film solar cells,” Micro and Nanostructures , vol. 168, p. 207313, Aug. 2022, doi: 10.1016/j.micrna.2022.207313

    2022

  38. [47]

    The Drift -Diffusion Equations and Their Numerical Solution,

    Dragica Vasileska and Stephen M. Goodnick, “The Drift -Diffusion Equations and Their Numerical Solution,” in Computational Electronics (Springer, 2006), pp. 33–56

    2006

  39. [48]

    COMSOL Multiphysics Reference Manual,

    “COMSOL Multiphysics Reference Manual,” 1998. [Online]. Available: www.comsol.com/blogs

    1998

  40. [49]

    Numerical Simulation to Achieve High Efficiency in CuTlSe 2 –Based Photosensor and Solar Cell,

    Md. N. Hasan, Md. I. R. Ebon, and J. Hossain, “Numerical Simulation to Achieve High Efficiency in CuTlSe 2 –Based Photosensor and Solar Cell,” Int J Energy Res , vol. 2025, no. 1, Jan. 2025, doi: 10.1155/er/4967875

    2025

  41. [50]

    Theory of open-circuit voltage and the driving force of charge separation in pn -junction solar cells,

    K. O. Hara and N. Usami, “Theory of open-circuit voltage and the driving force of charge separation in pn -junction solar cells,” J Appl Phy s, vol. 114, no. 15, Oct. 2013, doi: 10.1063/1.4825046

    2013 doi

  42. [51]

    The recombination parameter J0,

    A. Cuevas, “The recombination parameter J0,” in Energy Procedia, Elsevier Ltd, 2014, pp. 53–62. doi: 10.1016/j.egypro.2014.08.073

    2014 doi

  43. [52]

    Contactless determination of current-voltage characteristics and minority-carrier lifetimes in semiconductors from quasi-steady-state photoconductance data,

    R. A. Sinton and A. Cuevas, “Contactless determination of current-voltage characteristics and minority-carrier lifetimes in semiconductors from quasi-steady-state photoconductance data,” Appl Phys Lett, vol. 69, no. 17, pp. 2510–2512, Oct. 1996, doi: 10.1063/1.117723

    1996 doi

  44. [53]

    Accuracy of expressions for the fill factor of a solar cell in terms of open-circuit voltage and ideality factor,

    M. Leilaeioun and Z. C. Holman, “Accuracy of expressions for the fill factor of a solar cell in terms of open-circuit voltage and ideality factor,” J Appl Phys, vol. 120, no. 12, Sep. 2016, doi: 10.1063/1.4962511. 35

    2016 doi

  45. [54]

    Fill factor in organic solar cells,

    B. Qi and J. Wang, “Fill factor in organic solar cells,” Physical Chemistry Ch emical Physics, vol. 15, no. 23, pp. 8972–8982, May 2013, doi: 10.1039/c3cp51383a

    2013 doi

  46. [55]

    Tariq Jan and M

    S. Tariq Jan and M. Noman, “Influence of layer thickness, defect density, doping concentration, interface defects, work function, working temperature and reflecting coa ting on lead-free perovskite solar cell,” Solar Energy , vol. 237, pp. 29 –43, May 2022, doi: 10.1016/j.sole...

    2022 doi

  47. [56]

    Simulation and Optimization of Back Surface Field for Efficient HIT Solar Cell s,

    W. L. Rahal, D. Rached, F. Mahi, and F. Azzemou, “Simulation and Optimization of Back Surface Field for Efficient HIT Solar Cell s,” Silicon 14 (2022): 2999 –3003. https://doi.org/10.1007/s12633-021-01083-7

    2022 doi

  48. [57]

    Revealing the strain -associated physical mechanisms impacting the performance and stability of perovskite solar cells,

    W. Meng et al. , “Revealing the strain -associated physical mechanisms impacting the performance and stability of perovskite solar cells,” Joule, vol. 6, no. 2, pp. 458 –475, Feb. 2022, doi: 10.1016/j.joule.2022.01.011

    2022 doi

  49. [58]

    A. H. M. Smets, K. Jäger, O. Isabella, R. A. C. M. M. van Swaaij, and M. Zeman, Solar Energy: The Physics and Engineering of Photovoltaic Conversion, Technologies and Systems (Cambridge: UIT Cambridge Limited, 2015)

    2015

  50. [59]

    Numerical analysis of earth -abundant Cu2ZnSn(SxSe1-x)4 solar cells based on Spectroscopic Ellipsometry results by using SCAPS - 1D,

    L. Et -taya, T. Ouslimane, and A. Benami, “Numerical analysis of earth -abundant Cu2ZnSn(SxSe1-x)4 solar cells based on Spectroscopic Ellipsometry results by using SCAPS - 1D,” Solar Energy, vol. 201, pp. 827–835, May 2020, doi: 10.1016/j.solener.2020.03.070

    2020 doi

  51. [60]

    Efficiency improvement of CsSnI3 based heterojunction solar cells with P3HT HTL: A numerical simulation approach,

    Md. Ferdous Rahman, Md. Al Ijajul Islam, M. Chowdhury, L. Ben Farhat, S. Ezzine, and A. T. M. Saiful Islam, “Efficiency improvement of CsSnI3 based heterojunction solar cells with P3HT HTL: A numerical simulation approach,” Materials Science and Engineering: B, vol. 307, p. 11...

    2024

  52. [61]

    Modeling of Electrical Characteristics of Photovoltaic Cell Considering Single-Diode Model,

    M. Azzouzi, D. Popescu, and M. Bouchahdane, “Modeling of Electrical Characteristics of Photovoltaic Cell Considering Single-Diode Model,” Journal of Clean Energy Technologies, vol. 4, no. 6, pp. 414–420, 2016, doi: 10.18178/JOCET.2016.4.6.323

    2016 doi

  53. [62]

    M. A. Green, Solar Cells: Operating Principles, Technology and System Applications (Kensington, Australia: University of New South Wales, 1992). 36

    1992

  54. [63]

    EFFECT OF SERIES AND SHUNT RESISTANCE ON THE PERFORMANCE OF KESTERITE SOLAR CELLS,

    S. Upadhyay and D. Singh, “EFFECT OF SERIES AND SHUNT RESISTANCE ON THE PERFORMANCE OF KESTERITE SOLAR CELLS,” International Journal of Scientific Research in Modern Science and Technology , vol. 2, no. 8, pp. 38 –45, Aug. 2023, doi: 10.59828/ijsrmst.v2i8.134

    2023 doi

  55. [64]

    Removing Leakage and Surface Recombination in Planar Perovskite Solar Cells,

    K. Tvingstedt et al., “Removing Leakage and Surface Recombination in Planar Perovskite Solar Cells,” ACS Energy Lett , vol. 2, no. 2, pp. 424 –430, Feb. 2017, doi: 10.1021/acsenergylett.6b00719

    2017 doi

  56. [65]

    Loss mechanism analyses of perovskite solar cells with equivalent circuit model,

    T. Xu, Z.-S. Wang, X.-H. Li, and W. E. I. Sha, “Loss mechanism analyses of perovskite solar cells with equivalent circuit model,” Acta Physica Sinica , vol. 70, no. 9, p. 098801, 2021, doi: 10.7498/aps.70.20201975

    2021 doi

  57. [66]

    Quantitative determination of optical and recombination losses in thin- film photovoltaic devices based on external quantum efficiency analysis,

    A. Nakane et al., “Quantitative determination of optical and recombination losses in thin- film photovoltaic devices based on external quantum efficiency analysis,” J Appl Phys, vol. 120, no. 6, Aug. 2016, doi: 10.1063/1.4960698

    2016 doi

  58. [67]

    Self -Heating of Planar Perovskite Solar Cells Depending on Active Material Properties,

    A. Kamppinen, H. Palonen, and K. Miettunen, “Self -Heating of Planar Perovskite Solar Cells Depending on Active Material Properties,” ACS Appl Energy Mater, vol. 7, no. 10, pp. 4324– 4334, May 2024, doi: 10.1021/acsaem.4c00077

    2024 doi

  59. [68]

    Open -circuit and short -circuit loss management in wide -gap perovskite p-i-n solar cells,

    P. Caprioglio et al. , “Open -circuit and short -circuit loss management in wide -gap perovskite p-i-n solar cells,” Nat Commun, vol. 14, no. 1, p. 932, Feb. 2023, doi: 10.1038/s41467- 023-36141-8

    2023 doi

  60. [69]

    Carrier Generation and Recombination in P -N Junctions and P -N Junction Characteristics,

    C. Sah, R. Noyce, and W. Shockley, “Carrier Generation and Recombination in P -N Junctions and P -N Junction Characteristics,” Proceedings of the IRE , vol. 45, no. 9, pp. 1228 – 1243, Sep. 1957, doi: 10.1109/JRPROC.1957.278528

    1957

  61. [70]

    Unraveling the Role of Energy Band Alignment and Mobile Ions on Interfacial Recombination in Perovskite Solar Cells,

    N. Mozaffari et al., “Unraveling the Role of Energy Band Alignment and Mobile Ions on Interfacial Recombination in Perovskite Solar Cells,” Solar RRL, vol. 6, no. 6, Jun. 202 2, doi: 10.1002/solr.202101087

    doi

  62. [71]

    COMSOL Simulation of Heat Distribution in Perovskite Solar Cells: Coupled Optical –Electrical–Thermal 3-D Analysis,

    P. Saxena and N. E. Gorji, “COMSOL Simulation of Heat Distribution in Perovskite Solar Cells: Coupled Optical –Electrical–Thermal 3-D Analysis,” IEEE J Photovolt , vol. 9, no. 6, pp. 1693–1698, Nov. 2019, doi: 10.1109/JPHOTOV.2019.2940886. 37

    2019

  63. [72]

    Visualization and suppression of interfacial recombination for high - efficiency large-area pin perovskite solar cells,

    M. Stolterfoht et al., “Visualization and suppression of interfacial recombination for high - efficiency large-area pin perovskite solar cells,” Nature Energy, vol. 3, no. 10, pp. 847–854, 2018, doi: 10.1038/s41560-018-0219-8

    2018 doi

Pith tools

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