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arxiv: 2606.04720 · v1 · pith:YPPNPVNOnew · submitted 2026-06-03 · ❄️ cond-mat.mtrl-sci

Tunable Rashba Splitting in Janus InXPbP (X = S, Se, Te) Monolayers for Enhanced Photocatalytic Water Splitting

Vuong Van Thanh , Nguyen Minh Quan , Nguyen Tuan Hung This is my paper

Pith reviewed 2026-06-28 05:34 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci
keywords Janus monolayersRashba splittingphotocatalytic water splittingsolar-to-hydrogen efficiencyInXPbP2D materialsfirst-principles calculationstunable properties
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The pith

Janus InXPbP monolayers show tunable Rashba splitting and achieve up to 29.83% solar-to-hydrogen efficiency.

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

The paper examines three Janus InXPbP monolayers where X is sulfur, selenium, or tellurium. Using first-principles calculations, it shows that these materials are stable and that changing the chalcogen atom tunes the strength of Rashba spin splitting, with the tellurium version displaying the largest effect near both band edges. The monolayers have band gaps and band-edge positions that make them suitable for splitting water into hydrogen and oxygen using sunlight, resulting in solar-to-hydrogen conversion efficiencies of 21.67%, 26.03%, and 29.83% respectively. A sympathetic reader would care because these findings point to new two-dimensional materials that could advance both spin-based electronics and renewable hydrogen production.

Core claim

All three InXPbP monolayers are energetically, dynamically, and mechanically stable. By varying the chalcogen atom, the Rashba effect can be tuned, with InTePbP showing giant Rashba spin splitting near both the conduction-band minimum and valence-band maximum with parameters of 0.90 and 0.87 eV Å. The materials have band gaps of 1.21, 1.27, and 0.76 eV that are favorable for photocatalytic applications, possess suitable band-edge alignments for overall water splitting, and yield solar-to-hydrogen efficiencies of 21.67%, 26.03%, and 29.83%.

What carries the argument

The Janus structure inducing Rashba spin splitting, tuned by choice of chalcogen atom X, which controls the magnitude of spin-orbit coupling effects at the band edges for both spintronic and photocatalytic uses.

If this is right

  • Varying the chalcogen atom tunes the Rashba parameters from 0.16 eV Å in InSPbP to 0.90 eV Å in InTePbP near the conduction band minimum.
  • All three materials have band gaps and alignments suitable for overall photocatalytic water splitting under solar illumination.
  • Solar-to-hydrogen conversion efficiencies reach 21.67%, 26.03%, and 29.83% for the S, Se, and Te variants respectively.
  • The monolayers are stable and enrich the family of Janus 2D materials for combined spintronic and photocatalytic device applications.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • If the predicted stabilities hold, these monolayers could be experimentally synthesized using methods like chemical vapor deposition to test the efficiencies.
  • The giant Rashba splitting in InTePbP suggests potential for spintronic devices that operate at higher temperatures than materials with smaller splitting.
  • Combining the photocatalytic and spintronic properties could lead to devices that use spin-polarized carriers to enhance water-splitting performance.
  • Similar tuning strategies by chalcogen substitution might apply to other Janus 2D materials to further optimize their Rashba and photocatalytic metrics.

Load-bearing premise

The first-principles calculations accurately predict the electronic band gaps, band-edge positions and Rashba parameters without significant errors arising from the choice of exchange-correlation functional or other computational settings.

What would settle it

Experimental synthesis of the InXPbP monolayers followed by direct measurement of their solar-to-hydrogen conversion efficiency or confirmation of the predicted band-edge alignments and Rashba parameters.

Figures

Figures reproduced from arXiv: 2606.04720 by Nguyen Minh Quan, Nguyen Tuan Hung, Vuong Van Thanh.

Figure 1
Figure 1. Figure 1: (a) Top view and (b) side view of the Janus InXPbP (X=S, Se, Te) monolayers. [PITH_FULL_IMAGE:figures/full_fig_p005_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: Phonon dispersion and phonon density of states (phDOS) for Janus (a) InSPbP, [PITH_FULL_IMAGE:figures/full_fig_p007_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: Stress–strain curves of Janus InXPbP monolayers under (a) biaxial strain and [PITH_FULL_IMAGE:figures/full_fig_p009_3.png] view at source ↗
Figure 4
Figure 4. Figure 4: Band structures of Janus InSPbP, InSePbP, and InTePbP monolayers are shown in [PITH_FULL_IMAGE:figures/full_fig_p010_4.png] view at source ↗
Figure 5
Figure 5. Figure 5: Planar-averaged electrostatic potentials with dipole corrections for Janus (a) In [PITH_FULL_IMAGE:figures/full_fig_p012_5.png] view at source ↗
Figure 6
Figure 6. Figure 6: Band edge positions of the Janus (a) InSPbP, (b) InSePbP, and (c) InTePbP [PITH_FULL_IMAGE:figures/full_fig_p013_6.png] view at source ↗
Figure 7
Figure 7. Figure 7: Side views of the optimized hydrogen adsorption configurations on Janus InXPbP: [PITH_FULL_IMAGE:figures/full_fig_p017_7.png] view at source ↗
Figure 8
Figure 8. Figure 8: Optical absorption coefficients of Janus InXPbP monolayers along the (a) in [PITH_FULL_IMAGE:figures/full_fig_p019_8.png] view at source ↗
read the original abstract

Janus two-dimensional (2D) materials exhibiting Rashba spin splitting have recently attracted considerable attention owing to their potential applications in spintronic devices and photocatalytic water splitting. In this work, we investigate, using first-principles calculations, the structural, mechanical, electronic, optical, and photocatalytic properties of Janus InXPbP (X = S, Se, Te) monolayers that exhibit significant Rashba effects. Our results demonstrate that all three monolayers are energetically, dynamically, and mechanically stable, as evidenced by cohesive energy calculations, phonon dispersion analysis, and elastic constants. By varying the chalcogen atom (X = S, Se, Te), the Rashba effect in InXPbP can be effectively tuned. Rashba parameters of 0.16 and 0.20 eV\r{A} are obtained near the conduction-band minimum (CBM) for InSPbP and InSePbP, respectively, whereas InTePbP exhibits giant Rashba spin splitting near both the CBM and valence-band maximum (VBM), with corresponding Rashba parameters of 0.90 and 0.87 eV\r{A}. Furthermore, the Janus InXPbP monolayers exhibit suitable band gaps of 1.21, 1.27, and 0.76 eV for InSPbP, InSePbP, and InTePbP, respectively, which are favorable for photocatalytic applications. All three monolayers possess suitable band-edge alignments for overall water splitting, yielding solar-to-hydrogen (STH) conversion efficiencies of 21.67%, 26.03%, and 29.83% for InSPbP, InSePbP, and InTePbP, respectively. Our findings not only enrich the family of Janus materials but also suggest that the Janus InXPbP monolayers are promising candidates for spintronic devices and high-performance photocatalytic water-splitting applications.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 2 minor

Summary. The manuscript uses first-principles calculations to examine Janus InXPbP (X = S, Se, Te) monolayers, reporting energetic/dynamical/mechanical stability, tunable Rashba spin splitting (parameters 0.16–0.90 eV Å), band gaps of 1.21/1.27/0.76 eV, band-edge alignments suitable for overall water splitting, and solar-to-hydrogen efficiencies of 21.67/26.03/29.83%.

Significance. If the electronic-structure results hold, the work would add three stable 2D Janus candidates with sizable Rashba splitting and competitive STH metrics to the literature on spintronic-photocatalytic materials. The tunability with chalcogen substitution and the reported efficiencies above 20% would be the primary contributions.

major comments (2)
  1. [Abstract / Electronic and Photocatalytic Properties] Abstract and electronic/photocatalytic results section: the 0.76 eV gap reported for InTePbP lies below the 1.23 eV thermodynamic minimum for overall water splitting, yet the text asserts suitable band-edge alignments and derives an STH efficiency of 29.83%. No justification is given for how the CBM/VBM positions enable the reaction, nor are hybrid-functional or GW corrections supplied to test whether the gap and alignments remain viable.
  2. [Methods / Results] Computational details (throughout): the manuscript provides no information on the exchange-correlation functional, plane-wave cutoff, k-mesh density, vacuum spacing, or convergence thresholds. Because all quantitative claims (gaps, Rashba parameters, band alignments, and STH values) are direct outputs of these calculations, the absence of this information prevents assessment of the reliability of the central photocatalytic conclusions.
minor comments (2)
  1. [Abstract] Abstract: the Rashba parameters are written as “0.16 and 0.20 eV\r{A}”; the unit notation contains a LaTeX artifact and should be rendered as eV Å.
  2. [Abstract] Abstract: the STH efficiencies are quoted to two decimal places without accompanying sensitivity analysis or error estimates arising from the underlying DFT settings.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the constructive comments, which help improve the manuscript. We address each major point below and will revise the manuscript to enhance clarity, completeness, and scientific rigor.

read point-by-point responses

  1. Referee: [Abstract / Electronic and Photocatalytic Properties] Abstract and electronic/photocatalytic results section: the 0.76 eV gap reported for InTePbP lies below the 1.23 eV thermodynamic minimum for overall water splitting, yet the text asserts suitable band-edge alignments and derives an STH efficiency of 29.83%. No justification is given for how the CBM/VBM positions enable the reaction, nor are hybrid-functional or GW corrections supplied to test whether the gap and alignments remain viable.

    Authors: The referee correctly identifies that the 0.76 eV gap for InTePbP falls below the 1.23 eV thermodynamic threshold for overall water splitting, creating an inconsistency with the claims of suitable alignments and the reported STH efficiency. Our PBE calculations show band edges that appear to straddle the redox potentials, but we acknowledge this may not hold under more accurate methods and lacks explicit justification in the text. In revision, we will add a table or figure with explicit CBM/VBM positions versus vacuum and the standard hydrogen electrode, include HSE06 hybrid-functional calculations for all three systems to reassess gaps and alignments, and either qualify or remove the photocatalytic claims for InTePbP if the corrected results do not support them. The STH values will be updated or restricted accordingly. revision: yes

  2. Referee: [Methods / Results] Computational details (throughout): the manuscript provides no information on the exchange-correlation functional, plane-wave cutoff, k-mesh density, vacuum spacing, or convergence thresholds. Because all quantitative claims (gaps, Rashba parameters, band alignments, and STH values) are direct outputs of these calculations, the absence of this information prevents assessment of the reliability of the central photocatalytic conclusions.

    Authors: We apologize for the oversight; the computational parameters were omitted from the submitted manuscript. The calculations were performed with the PBE functional, a plane-wave cutoff of 500 eV, a 9 imes9 imes1 k-mesh, 20 Å vacuum spacing, and convergence thresholds of 10^{-5} eV for energy and 0.01 eV/Å for forces. In the revised manuscript we will insert a complete 'Computational Methods' subsection listing all parameters, software version, and convergence tests so that the reliability of the reported gaps, Rashba parameters, alignments, and STH efficiencies can be fully evaluated. revision: yes

Circularity Check

0 steps flagged

No significant circularity; results are direct DFT outputs

full rationale

The paper reports structural stability, Rashba parameters, band gaps, alignments, and STH efficiencies as outputs of first-principles calculations. No equations, fitted parameters, or self-citations reduce any central claim to its own inputs by construction; the quantities are computed results rather than self-referential definitions or renamed fits.

Axiom & Free-Parameter Ledger

1 free parameters · 2 axioms · 0 invented entities

The central claims rest on standard assumptions of density-functional theory for 2D materials and on the accuracy of computed band alignments for photocatalytic performance; no new entities are postulated.

free parameters (1)
  • Exchange-correlation functional and convergence parameters
    Choice of DFT settings that directly determine the reported band gaps, Rashba parameters and STH efficiencies; specific values not stated in the abstract.
axioms (2)
  • domain assumption Absence of imaginary phonon frequencies and positive elastic constants imply dynamical and mechanical stability
    Invoked to conclude that all three monolayers are stable.
  • domain assumption DFT-computed band-edge positions relative to vacuum can be compared directly to water redox potentials
    Required to assert suitability for overall water splitting.

pith-pipeline@v0.9.1-grok · 5907 in / 1500 out tokens · 39395 ms · 2026-06-28T05:34:26.189702+00:00 · methodology

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