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REVIEW 3 major objections 5 minor 38 references

Heat Dissipation and Thermoelectric Performance of InSe-Based Monolayers: A Monte Carlo Simulation Study

T0 review · 3 major / 5 minor · reviewed 2026-08-07 · deepseek-v4-flash

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Pith's one-line read Simulations rank five indium-based monolayers for heat dissipation and thermoelectric use, with strained InSe coolest and Janus In2SeTe best for energy harvesting.

desk verdict Fresh transient hotspot simulations for InSe-based monolayers, but the central 4% vs 6% strain comparison is not reproducible as reported because the two strained cases share identical inputs yet yield different rankings. read the letter →

arxiv 2506.08212 v1 pith:B7VV4Y5K submitted 2025-06-09 physics.app-ph cond-mat.mes-hall

Seyedeh Ameneh Bahadori , Zahra Shomali , Reza Asgari This is my paper
classification physics.app-phcond-mat.mes-hall
keywords phononBoltzmanntransportequationMonteCarlosimulationInSemonolayerJanusstrainengineeringthermalhotspotthermoelectricfigureofmeritMOSFETmanagement
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 asks which of five indium-based monolayer materials—pristine InSe, InSe under 4% and 6% tensile strain, and the Janus compounds In2SeTe and In2SSe—should cool a transistor hotspot and which should convert waste heat into electricity. Using a nonequilibrium Monte Carlo solution of the phonon Boltzmann transport equation, it simulates 400 picoseconds of Joule heating and cooling in a 100 nm by 100 nm channel. The answer is that strained InSe reaches the lowest peak temperature and therefore looks best as a MOSFET channel material, while Janus In2SeTe reaches the highest peak temperature and, combined with its low thermal conductivity and high Seebeck coefficient, looks best as a thermoelectric material. A sympathetic reader would care because the ranking gives concrete physics-based guidance for choosing between thermal management and energy harvesting in two-dimensional electronics.

What carries the argument

The central object is a nonequilibrium Monte Carlo solution of the phonon Boltzmann transport equation for a 100 nm by 100 nm monolayer channel heated at its center by $Q = 10^{12}\,\text{W/m}^3$ for 200 ps and then left to cool for 200 ps. Only acoustic branches are retained; the dispersions are fitted to quadratic polynomials $\omega_b = c_b k^2 + v_b k$, and Umklapp scattering rates use the standard form $\tau^{-1}_{b,U}(\omega) = \frac{\hbar \gamma_b^2}{\bar{M} \Theta_b v_{s,b}^2} \omega^2 T e^{-\Theta_b/3T}$. The explanatory mechanism is branch population: slow ZA phonons trapped near the heat source raise the peak temperature, while faster TA phonons carry heat away, and strain or Janus asymmetry changes these populations and the scattering rates.

What would settle it

Rerun the identical Monte Carlo heating simulation with optical phonon branches included and with the full anisotropic phonon dispersions of the five monolayers; if the peak-temperature ordering changes, for example if InSe or In2SeTe overtakes another material, the central ranking is falsified. A direct experimental check would be to measure transient hotspot temperature in a strained-InSe transistor and an In2SeTe device under the same heat flux and see whether In2SeTe indeed runs hottest.

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Extended reading notes

Core claim

The paper's central claim is that peak hotspot temperature, not average temperature, separates the five monolayers into two jobs. Strained InSe, the material with the lowest peak temperature, is proposed as the reliable MOSFET channel; Janus In2SeTe, with the highest peak temperature and the lowest lattice thermal conductivity, is proposed as the thermoelectric generator material. The mechanism is phonon branch population. During heating, slow out-of-plane acoustic (ZA) phonons accumulate at the hotspot and push the temperature up, while faster transverse acoustic (TA) phonons carry heat away. Tensile strain roughly halves the ZA population and doubles the TA population in InSe, which is why strained InSe stays cooler; In2SeTe instead has much stronger phonon-phonon scattering (its relaxation time is about a quarter of In2SSe's), which lowers thermal conductivity and traps heat, and the paper combines that with literature Seebeck values to report an improved figure of merit zT.

Load-bearing premise

The ranking depends on the assumption that acoustic phonons alone, with isotropic quadratic dispersions, capture enough of the heat transport to keep the material ordering unchanged, even though two of the materials reach simulated temperatures above 600 K where optical phonons should begin to matter.

Editorial extensions

If this is right

  • Strained InSe can serve as a MOSFET channel material with lower hotspot temperature and faster cooling than pristine InSe, improving device reliability.
  • Janus In2SeTe, despite stronger phonon scattering, is the stronger thermoelectric candidate because its lower thermal conductivity plus high Seebeck coefficient gives a higher zT.
  • In2SSe is intermediate: it runs cooler than In2SeTe and is also plausible as a channel material, but its total thermal conductivity resembles InSe.
  • Tensile strain shifts the balance of ZA and TA phonons, making strain engineering a viable lever for tuning heat dissipation in In-based monolayers.
  • Peak temperature, combined with literature thermal conductivity and Seebeck values, can be used to classify a monolayer as either a thermal-management material or a thermoelectric material.

Reading between the lines

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

  • The paper does not test whether including optical phonon branches changes the ordering, even though its own simulated temperatures exceed 600 K for InSe and In2SeTe; running the same simulation with all six branches would check whether the ranking survives.
  • The ZA/TA population argument suggests a general design rule: suppressing slow out-of-plane phonons or increasing fast in-plane phonons should lower hotspot temperature, so other strain or alloying strategies could be screened without recomputing full thermoelectric coefficients.
  • Because the thermoelectric recommendation for In2SeTe depends on literature Seebeck and electrical-conductivity values, a direct measurement of zT in monolayer In2SeTe at device-relevant temperatures would make the proposal testable.
  • In2SSe's intermediate peak temperature and low thermal conductivity leave its role ambiguous; moderate Janus asymmetry may balance cooling and energy harvesting better than either extreme.
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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 applies a nonequilibrium Monte Carlo solution of the phonon Boltzmann transport equation to five In-based monolayers (pristine InSe, InSe under 4% and 6% tensile strain, In2SeTe, In2SSe) under a central volumetric heat source for 200 ps followed by 200 ps of cooling. It reports transient hotspot peak temperatures and phonon branch populations, concluding that strained InSe gives the lowest peak temperature (best MOSFET channel material) and that Janus In2SeTe reaches the highest peak temperature and, combined with literature thermoelectric data, is the most promising thermoelectric material. The headline ranking is used to recommend strain engineering and Janus geometry for thermal management and energy harvesting.

Significance. If reproducible, the comparative ranking would be a useful screening result for thermal management in 2D transistors and for thermoelectric applications. The method is a standard published NMC procedure, and the dispersion and scattering inputs are taken from independent DFT studies, so the transport simulation is not fitted to its own conclusions. However, the central claim is currently undermined by an internal inconsistency in the strained-InSe comparison, and the neglect of optical phonons is not shown to be ranking-preserving at the simulated temperatures. The thermoelectric part of the recommendation depends on literature values that are not recomputed in this work. With the strained-InSe input issue corrected and the approximations bounded, the paper would make a modest but useful contribution.

major comments (3)
  1. [Tables 1-2 and Fig. 3] The rows for 4% and 6% strained InSe in Tables 1 and 2 are identical (same c_LA, c_TA, c_ZA, v_LA, v_TA, v_ZA, same Debye temperature 90 K, same Grüneisen parameter 0.64, same average mass). In the NMC model these parameters determine the phonon dispersion, group velocities, and Umklapp scattering rate, so two simulations with identical inputs must produce identical peak-temperature histories. Fig. 3 nevertheless plots two distinct curves for the two strain levels, and the text alternates between naming 4% strained InSe (Section 5) and 6% strained InSe (Fig. 3 caption) as the lowest-temperature material. This is a reproducibility defect in the paper's central MOSFET ranking: either the 6% case lacks its own strain-dependent inputs or the figure/text labels are inconsistent. The authors should supply the actual distinct dispersion and scattering inputs for 6% strain (e.g., from Ref. [37]) or correct the figure/text, and then unambiguously state which strained configuration is recommended.
  2. [Section 3] The paper explicitly acknowledges that the simulated monolayers reach temperatures above 600 K and that neglecting optical phonons could lead to a slight underestimation of the peak temperature, because optical branches are responsible for the formation of hotter regions. The claim that this neglect will not change the material ranking is not tested. Since the classification into MOSFET versus thermoelectric candidates is made from the peak-temperature ordering, the authors should provide a quantitative sensitivity test or bound, for example by folding an optical-phonon contribution into the relaxation-time approximation or by comparing against published full-dispersion simulations that include optical branches. Without such a test, the central ranking is not shown to be robust to a modeling approximation that the authors themselves identify as non-negligible in the temperature range reached.
  3. [Fig. 2 and Section 5.3] The thermoelectric recommendation for In2SeTe is based on the combination of the simulated high peak temperature with a high Seebeck coefficient, low thermal conductivity, and improved zT. In the manuscript, zT and Seebeck values appear only through Fig. 2 and qualitative statements; they are not computed by the NMC simulation and no numerical source table is given for the plotted values. The paper should state explicitly that the thermoelectric figure of merit is taken from the literature (Refs. [18,21]), report the numerical values used, and clarify that the NMC simulation supports only the thermal-transport part of the thermoelectric argument. As written, the best-TEG claim mixes simulated and external quantities without separating them.
minor comments (5)
  1. [Abstract/Section 3] There are several typographical errors, including 'emphasis' for 'emphasizes', 'Furheremore', 'van taken to be', and 'contemplated', that should be corrected.
  2. [Section 2] The quantity Q = 10^12 W/m^3 is a volumetric heat-generation rate, not a heat flux; use W/m^3 consistently and avoid calling this quantity a heat flux.
  3. [Fig. 2] It is unclear whether Fig. 2 reports simulation results or a schematic summary; the source and numerical values of the plotted thermal conductivity and zT should be identified.
  4. [Section 5.1] The statement that 'the same trend is also seen during the cooling process' is ambiguous; specify whether the 100-200 K difference refers to the peak hotspot temperature or the spatially averaged temperature.
  5. [Figs. 5-9] The color scales are not consistent across the panels (e.g., Fig. 9(a-c) shows temperatures up to 600 K while Figs. 5-8(a-c) cap at 500 K), which makes cross-material comparison visually misleading.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: the core Monte Carlo transport results are derived from external dispersion and scattering inputs, not from the conclusions they support.

full rationale

The claimed derivation chain is not circular. The peak-temperature results are produced by an NMC solution of the phonon BTE using dispersion coefficients taken from Ref. [37] (and [21]) and scattering parameters from Refs. [18,38]; the simulated output is not fitted to the final MOSFET/TEG ranking. Self-citations such as [15], [17], [28-30], and [32-33] are methodological or interpretive and are not the load-bearing evidence for the central claims; the ranking-determining material inputs come from external DFT studies. Section 3 explicitly identifies a limitation: 'in In-based monochalcogenides that reach temperatures above 600 K, such as InSe and In2SeTe, neglecting these phonons could lead to a slight underestimation of the peak temperature. However, this is not a major concern in our analysis', which is a modelling caveat rather than a circular reduction. Separately, Tables 1 and 2 assign identical dispersion, Debye-temperature, mass, and Gruneisen values to the 4% and 6% strained InSe cases, while Fig. 3 and the text give them distinct peak-temperature curves and alternate between naming 4% and 6% as best; this is a reproducibility inconsistency, not a circularity, because the reported difference does not reduce to an input by construction. Under the stated rubric, the derivation remains self-contained with respect to its external inputs, so the circularity score is 0.

Assumptions & free parameters 2 free parameters · 5 assumptions · 0 invented entities

The simulation rests entirely on material parameters and scattering models taken from prior literature (refs. [18], [21], [37], [38]). The paper's own contribution is the Monte Carlo transport simulation and the comparative transient analysis. No fundamentally new parameters or entities are introduced, but the choice of a uniform 0.5 nm heat-source thickness and the unreported parameter differences between 4% and 6% strained InSe are notable uncontrolled degrees of freedom.

free parameters (2)
  • Quadratic acoustic dispersion coefficients c_b and v_b = See Table 1 (e.g., InSe: c_LA=-4.061e-8 m^2/s, v_LA=484 m/s)
    Fitted to the phonon dispersions reported in refs. [37] and [21]; these fix phonon velocities and density of states and are inputs, not fitted to the target peak temperatures.
  • Heat-generation volume thickness = 0.5 nm
    Used to convert Q=10^12 W/m^3 into total injected power; the same thickness is applied for all five monolayers despite different physical thicknesses, biasing the absolute temperature values.
assumptions (5)
  • domain assumption Only acoustic phonon branches are simulated; optical phonons are neglected.
    Section 3: 'only the acoustic phonon branches are considered.' Valid at low temperature, but the simulations reach above 600 K, where optical phonon occupation is non-negligible, and the paper admits this could underestimate peak temperatures.
  • domain assumption Phonon dispersions are isotropic and quadratic: omega_b = c_b k^2 + v_b k.
    Section 3: 'the contemplated acoustic phonon dispersion curves will be treated as the quadratic polynomials.' Real InSe has anisotropy; no test of this approximation is provided.
  • domain assumption Umklapp phonon-phonon scattering is the only scattering mechanism considered.
    Section 3 gives only tau_U; boundary, isotope, and other scattering are not included, even though the 100 nm channel has edges that should scatter phonons.
  • domain assumption The bottom boundary is open to ambient with no specified heat transfer coefficient.
    Section 2: 'open bottom boundary, which is exposed to the ambient environment.' The thermal coupling strength is not specified, so absolute temperatures are not calibrated.
  • standard math The Umklapp scattering rate formula is the standard general approximation for dielectric crystals.
    Section 3 uses the expression from ref. [36] with an exponential factor for N-process redistribution; this is a literature approximation, not derived here.

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Cite this review

Pith. "Pith review of Heat Dissipation and Thermoelectric Performance of InSe-Based Monolayers: A Monte Carlo Simulation Study." pith.science (2026). https://pith.science/paper/B7VV4Y5K

@misc{pith2026250608212,
  author       = {Pith},
  title        = {Pith review of: Heat Dissipation and Thermoelectric Performance of InSe-Based Monolayers: A Monte Carlo Simulation Study},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/B7VV4Y5K}},
  note         = {Machine review of arXiv:2506.08212}
}
abstract

Using nonequilibrium Monte Carlo simulations of the phonon Boltzmann transport equation, we study transient heat transfer in five indium-based two-dimensional monolayers: Janus monolayers In$_2$SeTe and In$_2$SSe, pristine InSe, and InSe under 4$\%$ and 6$\%$ tensile strain. In this work, the potential of these materials for energy conversion in thermoelectric generators and hotspot control in metal-oxide-semiconductor field-effect transistors is investigated. A promising option for an effective heat dissipation and enhanced transistor reliability is found to be a strained InSe, which shows the lowest peak temperature during the heating among the studied materials. On the other hand, with a high Seebeck coefficient, low thermal conductivity, and an improved figure of merit, the Janus In$_2$SeTe monolayer, compensates for its increased phonon scattering to reach the maximum temperature, making it a potent thermoelectric material. Our findings emphasis the importance of strain engineering and structural asymmetry in tuning phonon transport, enabling material optimization for next-generation nanoelectronic and energy-harvesting devices.

Figures

Figures reproduced from arXiv: 2506.08212 by the authors.

Figure 1
Figure 1. The schematic of the MOSFET with channels of InSe, InSe under [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. The maximum temperature, Figure of merit, zT, and thermal con [PITH_FULL_IMAGE:figures/full_fig_p003_2.png] view at source ↗
Figure 3
Figure 3. The maximum temperature versus time at the XY plane experienced [PITH_FULL_IMAGE:figures/full_fig_p004_3.png] view at source ↗
Figures from the paper (7 more)
Figure 4
Figure 4. Figure 4: The time-dependent behavior of the (a) total number of phonons, the [PITH_FULL_IMAGE:figures/full_fig_p005_4.png]
Figure 5
Figure 5. Figure 5: The hotspot temperature behavior on XY plane during the heating and cooling phases when t [PITH_FULL_IMAGE:figures/full_fig_p006_5.png]
Figure 6
Figure 6. Figure 6: The In-plane temperature profile during the heating to cooling phases when t [PITH_FULL_IMAGE:figures/full_fig_p006_6.png]
Figure 7
Figure 7. Figure 7: The Demeanor of the (a) total number of phonons, the number of (b) [PITH_FULL_IMAGE:figures/full_fig_p007_7.png]
Figure 8
Figure 8. Figure 8: The temperature distribution for 2-D material of In [PITH_FULL_IMAGE:figures/full_fig_p008_8.png]
Figure 9
Figure 9. Figure 9: The same as 8 but for the In2SeTe monolayer, presenting consistently the higher maximum temperature relative to the janus In2SSe material. 8 [PITH_FULL_IMAGE:figures/full_fig_p008_9.png]
Figure 10
Figure 10. Figure 10: The temperature dependent relaxation time [PITH_FULL_IMAGE:figures/full_fig_p009_10.png]

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