Pith. sign in

REVIEW 2 major objections 4 minor 80 references

Enhanced thermopower in two-dimensional ruthenium dichalcogenides $RuX_2$ (X = S, Se): a first-principles study

T0 review · 2 major / 4 minor · reviewed 2026-08-07 · deepseek-v4-flash

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗

Pith's one-line read Monolayer T'-RuS2 and T'-RuSe2 reach ZT 0.85 and 0.87 at 1200 K, with 300 K Seebeck coefficients above 2500 µV/K.

desk verdict Headline ZT values for T'-RuX2 rest on a 300 K relaxation time applied at 1200 K, so the maxima are likely overestimated, but the Seebeck and phonon work is solid. read the letter →

arxiv 2505.22510 v1 pith:4YF2APPI submitted 2025-05-28 cond-mat.mtrl-sci

Parbati Senapati , Ajay Kumar , Prakash Parida This is my paper
classification cond-mat.mtrl-sci
keywords thermoelectricfigureofmeritZTSeebeckcoefficientrutheniumdisulfideRuS2diselenideSe2T'phasetransitionmetaldichalcogenidefirst-principlescalculationBoltzmanntransportequationphononthermalconductivity
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

The paper sets out to establish that the distorted T' monolayer phases of ruthenium disulfide and ruthenium diselenide are strong high-temperature thermoelectric materials. Combining first-principles electronic structure with semi-classical Boltzmann transport, it finds Seebeck coefficients as large as 2685 µV/K for p-type T'-RuS2 and 1515 µV/K for p-type T'-RuSe2 at 300 K, and peak ZT values of 0.85 and 0.87 at 1200 K along the y-direction for p-type doping. The claim matters because a stable two-dimensional material that turns a large temperature difference into a large voltage, while conducting little heat, could be used in high-temperature waste-heat recovery. The paper also argues that the T' phase, rather than the usual hexagonal or octahedral TMD phases, is the stable monolayer form of RuX2, so the predicted performance belongs to a material that should be synthesizable.

What carries the argument

The load-bearing object is the T' (distorted-octahedral) phase of RuX2, an orthorhombic six-atom cell that the paper identifies as the only dynamically stable monolayer structure for these compounds. The transport argument is carried by a rigid-band (doping only shifts the chemical potential, band shapes unchanged) constant-relaxation-time Boltzmann transport calculation paired with an independent phonon thermal conductivity from anharmonic force constants; deformation-potential theory supplies the one numerical relaxation time, $\tau = 0.101\times10^{-13}$ s, that converts $\sigma/\tau$ and $k_e/\tau$ into absolute values. The high Seebeck coefficients come from the band structure itself: degenerate states near the valence and conduction edges raise $S$, while the absence of a gap between acoustic and optical phonon branches strengthens phonon-phonon scattering and suppresses lattice thermal conductivity.

What would settle it

An ab initio electron-phonon calculation of the relaxation time in monolayer T'-RuS2 at 1200 K would settle it: if $\tau$ there comes out markedly below the 300 K value of $0.101\times10^{-13}$ s, the predicted power factor and ZT near 0.85 will not be reached, and the same would hold for T'-RuSe2.

Watch

Extended reading notes

Core claim

The central discovery is that ruthenium dichalcogenides belong in the two-dimensional thermoelectric family: monolayer T'-RuS2 and T'-RuSe2 are energetically, mechanically, and thermally stable indirect-gap semiconductors with bandgaps of 1.69 eV and 1.67 eV, and their band shapes produce very large Seebeck coefficients. With lattice thermal conductivities of about 19.30 and 12.64 W m$^{-1}$ K$^{-1}$ (x-direction, 300 K) and a deformation-potential relaxation time of $\tau = 0.101\times10^{-13}$ s, the transport calculation gives maximum ZT values of 0.85 (T'-RuS2) and 0.87 (T'-RuSe2) for p-type doping at 1200 K along the y-direction, with n-type peaks of 0.78 for both. Because the Seebeck coefficient is independent of $\tau$, the huge thermopower is the more robust part of the result, while the absolute electrical and electronic thermal conductivities, and hence the ZT numbers, inherit the uncertainty of the constant-relaxation-time approximation.

Load-bearing premise

The whole absolute scale of electrical conductivity, electronic thermal conductivity, and ZT rests on one relaxation time, $\tau = 0.101\times10^{-13}$ s, obtained at 300 K and then used at all temperatures, even though the deformation-potential formula used to obtain it implies $\tau$ falls roughly as $1/T$.

Editorial extensions

If this is right

  • If the calculation is right, p-type monolayers of T'-RuS2 and T'-RuSe2 become competitive high-temperature thermoelectric materials, with peak ZT of 0.85 and 0.87 at 1200 K along the y-direction.
  • The room-temperature Seebeck coefficients above 2500 µV/K for T'-RuS2 mean these monolayers could turn a modest temperature difference into a large voltage, and since $S$ does not depend on $\tau$, this part of the prediction is more robust than the conductivity values.
  • The strong y-direction preference of the best ZT means a working device would need the transport direction aligned with the shorter axis of the T' cell.
  • Because n-type ZT peaks at 0.78 for both compounds, p-type doping is the better route for high-temperature heat-to-electricity conversion within this material family.

Reading between the lines

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

  • Beyond the paper: because the deformation-potential mobility scales as $1/T$, carrying the 300 K relaxation time to 1200 K likely inflates $\sigma$, the power factor, and ZT, so the true high-temperature ZT may be noticeably below 0.85 and 0.87.
  • Beyond the paper: a direct measurement of the Seebeck coefficient at low carrier density would test the band-structure half of the claim cleanly, since $S$ is independent of $\tau$ and should reach thousands of microvolts per kelvin if the band calculations are right.
  • Beyond the paper: alloying S and Se in the T' structure, or applying strain, could further lower the already small lattice thermal conductivity and push ZT higher, though the paper only lists such strategies as future directions.
  • Beyond the paper: the optimum carrier concentration for peak ZT is near $10^{13}$ cm$^{-2}$, and because the Seebeck coefficient collapses as doping increases, real devices would need tight doping control to sit in that window.
Share X Bluesky LinkedIn Reddit HN

Editorial analysis

A structured set of objections, weighed in public.

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

Referee Report

2 major / 4 minor

Summary. The manuscript reports first-principles HSE06 calculations for monolayer T'-RuS2 and T'-RuSe2, including structural, mechanical, and dynamical stability, phonon thermal conductivity from Phono3py, and electronic transport from BoltzTraP. The headline results are Seebeck coefficients up to 2685 microV/K at 300 K and maximum ZT values of 0.85 (RuS2) and 0.87 (RuSe2) for p-type doping at 1200 K along the y-direction. Electronic transport uses a constant relaxation time tau = 10.1 fs obtained from deformation-potential theory at 300 K, applied at all temperatures.

Significance. The Seebeck coefficients are independent of tau and are derived from the HSE band structure, so the reported thermopower values are parameter-free within the rigid-band approximation and constitute a solid contribution. The phonon calculations use third-order force constants with convergence checks, and the stability analysis is multi-pronged (cohesive/formation energy, phonons, elastic constants, and AIMD). The main quantitative claim, high-temperature ZT, is not parameter-free: it inherits tau from the deformation-potential mobility formula, which the paper itself identifies as a rough estimate. Because the headline ZT values depend on this assumption, the manuscript requires revision before the conclusions can be accepted at face value.

major comments (2)
  1. [Section III.D, Eqs. (17)-(18), Table II, and the Abstract] The calculation applies a single room-temperature tau = 0.101x10^-13 s at all temperatures, but combining Eq. (17) with Eq. (18) implies tau proportional to 1/T. At 1200 K the deformation-potential tau would be about 2.5 fs, a factor of four smaller than the 10.1 fs used. Since sigma and k_e are proportional to tau while S is not, the reported ZT at 1200 K is overestimated. Writing ZT = S^2 sigma T / (k_e + k_ph), the corrected value satisfies ZT_corr/ZT_paper approximately equal to 0.25 (k_e + k_ph)/(0.25 k_e + k_ph), so in the phonon-dominated limit the headline values would drop by roughly a factor of four. The paper's own caveat that 'assuming a constant tau can introduce significant uncertainties' appears in Section III.D, but the Abstract and Conclusions report the uncorrected maxima without this caveat. The authors should recompute sigma, k_e, and ZT with the temperature-dependent tau implied by Eq. (17), or explicitly present the reported maxima as upper bounds based on the 300 K scattering estimate.
  2. [Section III.D, Figs. 8(a) and 9(a)] The text attributes the decrease of electrical conductivity with temperature to enhanced electron-phonon scattering and reduced mobility, but the BoltzTraP calculation with constant tau does not include such scattering; the temperature dependence of sigma in this calculation comes only from the Fermi-Dirac window and the band structure. This conflation matters because the reported ZT(T) trend is partly an artifact of the fixed-tau assumption. The authors should separate what is computed from what is assumed when interpreting the temperature dependence of sigma and ZT.
minor comments (4)
  1. [Section III.A, phonon dispersion discussion] The discussion of low-frequency optical modes in RuS2 versus RuSe2 is internally difficult to follow: in RuS2 the modes are said to enhance phonon-phonon scattering and reduce thermal conductivity, while in RuSe2 weaker contributions are said to 'limit such interactions and further reduce its thermal conductivity.' Please clarify whether the reduction in RuSe2 comes from reduced heat-carrying capacity or from altered scattering.
  2. [Section III.D, Seebeck discussion] The text says the high Seebeck values occur 'within a reasonable substantial range of carrier concentrations (10^10 cm^-2)'; 10^10 cm^-2 is extremely low for a 2D thermoelectric device. Please state the doping level at which the quoted Seebeck maxima occur and discuss whether that range is relevant to the ZT optimization shown in Fig. 10.
  3. [Section III.D, electrical conductivity] The statement that the oscillatory behavior of sigma versus n arises from quantum confinement is not substantiated; such oscillations in BoltzTraP calculations typically reflect the multi-band structure and Fermi-surface topology. Please rephrase or provide evidence for the confinement interpretation.
  4. [General presentation] The manuscript contains typographical and formatting errors, including 'SUPPLEMET AR Y' in the supplementary heading, 'PA W' for PAW, and missing spaces such as 'µV /Kfrom'. A careful proofreading pass is needed.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: the thermoelectric predictions follow from first-principles band structures and independently computed deformation-potential parameters, with no fitted target data entering the chain.

full rationale

The paper's central claims are the Seebeck coefficients (2685/2585 uV/K for RuS2, 1515/1533 uV/K for RuSe2) and ZT maxima at 1200 K. The Seebeck coefficients are computed directly from the HSE06 band structure via BoltzTraP and are explicitly tau-independent, as stated in Section III.D: 'the Seebeck coefficient is fixed by the intrinsic electronic properties of the material without any adjustable parameters related to carrier scattering mechanisms.' The relaxation time tau is not fitted to any experimental ZT or Seebeck data; it is obtained from first-principles deformation-potential theory (Eqs. 17-18) using effective masses, elastic moduli, and deformation-potential constants computed for the same structures (Table II). Applying this 300 K tau as a constant at all temperatures is a modeling approximation that the paper itself flags: 'assuming a constant tau can introduce significant uncertainties in the calculation of electrical conductivity, power factor, and ZT, particularly when comparing different materials.' That concern is a correctness or risk issue, not a circularity: the high-temperature ZT could indeed be overestimated if tau decreases with temperature, but the result is not equivalent to its input by construction. The only self-citations ([4], [9], [10]) provide methodological precedent or contextual comparison of tau values; they are not load-bearing for the derived transport coefficients, and the DP-theory tau value is computed in this paper rather than imported from those references. The structural and phonon results are also compared against external prior calculations. Hence no circular step, self-definitional or otherwise, can be identified.

Assumptions & free parameters 3 free parameters · 5 assumptions · 0 invented entities

The central ZT prediction rests on a constant relaxation time derived from deformation potential theory, which is an approximate model rather than a direct first-principles observable. The Seebeck coefficient is parameter-free. No new physical entities are introduced.

free parameters (3)
  • Relaxation time tau = 0.101e-13 s (average, 300 K)
    Used to convert BoltzTraP sigma/tau and ke/tau to absolute values; assumed constant at all temperatures, which inflates high-T conductivity and ZT.
  • Effective masses (m*) = 0.68 to 0.91 m0 (Table II)
    Fitted to parabolic band edges; used in DP mobility and tau, not in direct BoltzTraP transport.
  • Deformation potential constants (EDP) = 14.15 to 15.56 eV (Table II)
    Computed from strain-induced band edge shifts; used in DP mobility model.
assumptions (5)
  • domain assumption HSE06 hybrid functional accurately describes the electronic structure and band gap
    Used for all electronic structure and transport; no validation against experiment.
  • domain assumption Constant relaxation time approximation and rigid band approximation are valid for doped transport
    Assumes band structure unchanged by doping and a single energy-independent tau; the paper itself notes this introduces significant uncertainties.
  • domain assumption Deformation potential theory captures the dominant carrier scattering (acoustic phonons) for tau estimation
    Neglects optical phonon, impurity, and intervalley scattering; paper discusses limitations with black phosphorus example.
  • domain assumption Single-mode relaxation time approximation for phonon thermal conductivity is accurate
    Used in Phono3py; ignores higher-order phonon scattering and possible coherence effects.
  • domain assumption 2D slab with 15 A vacuum is isolated and thickness for transport is well-defined
    Standard but affects absolute k and sigma; ZT is thickness-independent if consistent.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Enhanced thermopower in two-dimensional ruthenium dichalcogenides $RuX_2$ (X = S, Se): a first-principles study." pith.science (2026). https://pith.science/paper/4YF2APPI

@misc{pith2026250522510,
  author       = {Pith},
  title        = {Pith review of: Enhanced thermopower in two-dimensional ruthenium dichalcogenides $RuX_2$ (X = S, Se): a first-principles study},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/4YF2APPI}},
  note         = {Machine review of arXiv:2505.22510}
}
abstract

Transition metal dichalcogenides (TMDs) have garnered attention for their potential in thermoelectric applications due to their unique electronic properties and tunable bandgaps. In this study, we systematically explore the electronic and thermoelectric properties of $T^{\prime}-RuX_2$ (X = S, Se) using first-principles calculations and semi-classical Boltzmann transport equations. Our findings confirm that $T^{\prime}-RuX_2$ is energetically and mechanically stable, with high thermopower values such that $T^{\prime}-RuS_2$ exhibits a Seebeck coefficient of $2685~\mu V/K$ for hole doping and $2585~\mu V/K$ for electron doping, while $T^{\prime}-RuSe_2$ shows values of $1515~\mu V/K$ and $1533~\mu V/K$ for hole and electron doping, respectively. Both materials exhibit reasonable power factors and $ZT$ values, with p-type $T^{\prime}-RuS_2$ and $T^{\prime}-RuSe_2$ achieving maximum ZT values of 0.85 and 0.87, respectively, at 1200~K along the y-direction. These results highlight $T^{\prime}$-$RuS_2$ and $T^{\prime}$-$RuSe_2$ as promising candidates for high-temperature TMD-based thermoelectric devices.

Figures

Figures reproduced from arXiv: 2505.22510 by the authors.

Figure 1
Figure 1. FIG. 1. (a) and (b) show the top and side views of the optimized structures of [PITH_FULL_IMAGE:figures/full_fig_p012_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2. The phonon dispersion plots of the (a) [PITH_FULL_IMAGE:figures/full_fig_p013_2.png] view at source ↗
Figure 3
Figure 3. FIG. 3. Ab initio molecular dynamics calculations of the thermal stability of (a) [PITH_FULL_IMAGE:figures/full_fig_p014_3.png] view at source ↗
Figures from the paper (7 more)
Figure 4
Figure 4. Figure 4: FIG. 4. Angular variation of (a) Young’s modulus and (b) Poisson’s ratio of the [PITH_FULL_IMAGE:figures/full_fig_p016_4.png]
Figure 5
Figure 5. Figure 5: FIG. 5. Electronic band spectra and projected density of states (DOS) plots of (a) [PITH_FULL_IMAGE:figures/full_fig_p017_5.png]
Figure 6
Figure 6. Figure 6: FIG. 6. Phonon thermal conductivity as a function of temperature plotted without non-analytical [PITH_FULL_IMAGE:figures/full_fig_p019_6.png]
Figure 7
Figure 7. Figure 7: FIG. 7. (a) and (b) Shows phonon group velocities and (c) and (d) the Gr¨uneisen parameter as [PITH_FULL_IMAGE:figures/full_fig_p020_7.png]
Figure 8
Figure 8. Figure 8: FIG. 8. The variation of (a) electrical conductivity ( [PITH_FULL_IMAGE:figures/full_fig_p025_8.png]
Figure 9
Figure 9. Figure 9: FIG. 9. The variation of (a) electrical conductivity ( [PITH_FULL_IMAGE:figures/full_fig_p027_9.png]
Figure 10
Figure 10. Figure 10: FIG. 10. The variation of thermoelectric figure of merit ( [PITH_FULL_IMAGE:figures/full_fig_p029_10.png]

Discussion (0). Sign in to comment.

Reference graph

Works this paper leans on

80 extracted references · 80 canonical work pages

  1. [1]

    D. Li, Y. Gong, Y. Chen, J. Lin, Q. Khan, Y. Zhang, Y. Li, H. Zhang, and H. Xie , Recent progress of two-dimensional thermoelectric materials , Nano-Micro Letters, 12 (2020), pp. 1–40

    work page 2020

  2. [2]

    Consequently, this results in an increase of the Seebeck coefficient in T ′-RuS2 compared to T ′-RuSe2

    The broader phonon bandwidth in T ′-RuS2 indicates stronger phonon-electron interac- tions, which enhance the phonon drag effect. Consequently, this results in an increase of the Seebeck coefficient in T ′-RuS2 compared to T ′-RuSe2. [58]. In T ′-RuS2, low-frequency opti- cal phonons extend below 4 THz (between Y to Γ path), enabling interactions with aco...

    work page

  3. [3]

    G. J. Snyder and A. H. Snyder , Figure of merit zt of a thermoelectric device defined from materials properties, Energy & Environmental Science, 10 (2017), pp. 2280–2283

    work page 2017

  4. [4]

    W. Liu, Q. Jie, H. S. Kim, and Z. Ren , Current progress and future challenges in thermo- electric power generation: From materials to devices , Acta Materialia, 87 (2015), pp. 357–376

    work page 2015

  5. [5]

    Senapati and P

    P. Senapati and P. Parida , Charge and spin thermoelectric transport in benzene-based molecular nano-junctions: a quantum many-body study , Nanoscale, 16 (2024), pp. 2574–2590

    work page 2024

  6. [6]

    N. R. Glavin, R. Rao, V. V arshney, E. Bianco, A. Apte, A. Roy, E. Ringe, and P. M. Ajayan , Emerging applications of elemental 2d materials , Advanced Materials, 32 (2020), p. 1904302

    work page 2020

  7. [7]

    S. Yang, C. Jiang, and S.-h. Wei , Gas sensing in 2d materials , Applied Physics Reviews, 4 (2017)

    work page 2017

  8. [8]

    S. J. Kim, K. Choi, B. Lee, Y. Kim, and B. H. Hong , Materials for flexible, stretchable electronics: graphene and 2d materials , Annual Review of Materials Research, 45 (2015), pp. 63–84

    work page 2015

Show all 80 references
  1. [9]

    Gupta, S

    N. Gupta, S. Rani, P. Kumari, R. Ahuja, and S. J. Ray , Ultralow lattice thermal conductivity and thermoelectric performance of twisted graphene/boron nitride heterostructure through strain engineering, Carbon, 215 (2023), p. 118437

    2023

  2. [10]

    Kumar, P

    A. Kumar, P. Senapati, and P. Parida, Theoretical insights into the structural, electronic and thermoelectric properties of the inorganic biphenylene monolayer , Physical Chemistry Chemical Physics, 26 (2024), pp. 2044–2057

    2024

  3. [11]

    Senapati, A

    P. Senapati, A. Kumar, and P. Parida, Thermoelectric properties of c2p4 monolayer: A first principle study , Journal of Applied Physics, 133 (2023)

    2023

  4. [12]

    Y. Liu, S. Zhang, J. He, Z. M. W ang, and Z. Liu , Recent progress in the fabrication, properties, and devices of heterostructures based on 2d materials , Nano-Micro Letters, 11 33 (2019), pp. 1–24

    2019

  5. [13]

    L. Li, Y. Yu, G. J. Ye, Q. Ge, X. Ou, H. Wu, D. Feng, X. H. Chen, and Y. Zhang , Black phosphorus field-effect transistors , Nature nanotechnology, 9 (2014), pp. 372–377

    2014

  6. [14]

    L.-Y. Feng, R. A. B. Villaos, H. N. Cruzado, Z.-Q. Huang, C.-H. Hsu, H.-C. Hsueh, H. Lin, and F.-C. Chuang , Magnetic and topological properties in hydrogenated transition metal dichalcogenide monolayers , Chinese Journal of Physics, 66 (2020), pp. 15–23

    2020

  7. [15]

    L.-Y. Feng, R. A. B. Villaos, Z.-Q. Huang, C.-H. Hsu, and F.-C. Chuang , Layer- dependent band engineering of pd dichalcogenides: a first-principles study , New Journal of Physics, 22 (2020), p. 053010

    2020

  8. [16]

    R. A. B. Villaos, C. P. Crisostomo, Z.-Q. Huang, S.-M. Huang, A. A. B. Padama, M. A. Albao, H. Lin, and F.-C. Chuang , Thickness dependent electronic properties of pt dichalcogenides, npj 2D Materials and Applications, 3 (2019), p. 2

    2019

  9. [17]

    G. Chen, S. T. Howard, A. B. Maghirang III, K. Nguyen Cong, R. A. B. Villaos, L.-Y. Feng, K. Cai, S. C. Ganguli, W. Swiech, E. Morosan, et al. , Correlating structural, electronic, and magnetic properties of epitaxial v se 2 thin films , Physical Review B, 102 (2020), p. 115149

    2020

  10. [18]

    Tao, J.-Q

    W.-L. Tao, J.-Q. Lan, C.-E. Hu, Y. Cheng, J. Zhu, and H.-Y. Geng , Thermoelectric properties of janus mxy (m= pd, pt; x, y= s, se, te) transition-metal dichalcogenide monolayers from first principles , Journal of Applied Physics, 127 (2020)

    2020

  11. [19]

    Zhang, Z

    L. Zhang, Z. Yang, T. Gong, R. Pan, H. W ang, Z. Guo, H. Zhang, and X. Fu , Recent advances in emerging janus two-dimensional materials: from fundamental physics to device applications, Journal of materials chemistry A, 8 (2020), pp. 8813–8830

    2020

  12. [20]

    A. B. Maghirang III, Z.-Q. Huang, R. A. B. Villaos, C.-H. Hsu, L.-Y. Feng, E. Florido, H. Lin, A. Bansil, and F.-C. Chuang , Predicting two-dimensional topo- logical phases in janus materials by substitutional doping in transition metal dichalcogenide monolayers, npj 2D Materi...

    2019

  13. [21]

    Chang, M

    C. Chang, M. Wu, D. He, Y. Pei, C.-F. Wu, X. Wu, H. Yu, F. Zhu, K. W ang, Y. Chen, et al. , 3d charge and 2d phonon transports leading to high out-of-plane zt in n-type snse crystals , Science, 360 (2018), pp. 778–783

    2018

  14. [22]

    M. Xin, J. Li, Z. Ma, L. Pan, and Y. Shi , Mxenes and their applications in wearable sensors, Frontiers in chemistry, 8 (2020), p. 297. 34

    2020

  15. [23]

    Huang, M.-L

    Z.-Q. Huang, M.-L. Xu, G. Macam, C.-H. Hsu, and F.-C. Chuang , Large-gap topo- logical insulators in functionalized ordered double transition metal carbide mxenes , Physical Review B, 102 (2020), p. 075306

    2020

  16. [24]

    W. Peng, S. Chanakian, and A. Zevalkink , Crystal chemistry and thermoelectric trans- port of layered am 2 x 2 compounds , Inorganic Chemistry Frontiers, 5 (2018), pp. 1744–1759

    2018

  17. [25]

    L.-Y. Feng, R. A. B. Villaos, A. B. Maghirang III, Z.-Q. Huang, C.-H. Hsu, H. Lin, and F.-C. Chuang , Prediction of topological dirac semimetal in ca-based zintl layered com- pounds cam2x2 (m= zn or cd; x= n, p, as, sb, or bi) , Scientific reports, 12 (2022), p. 4582

    2022

  18. [26]

    Yuhara, Y

    J. Yuhara, Y. Fujii, K. Nishino, N. Isobe, M. Nakatake, L. Xian, A. Rubio, and G. Le Lay, Large area planar stanene epitaxially grown on ag (1 1 1) , 2D Materials, 5 (2018), p. 025002

    2018

  19. [27]

    X. Xiao, H. W ang, P. Urbankowski, and Y. Gogotsi , Topochemical synthesis of 2d materials, Chemical Society Reviews, 47 (2018), pp. 8744–8765

    2018

  20. [28]

    K. S. Novoselov, A. K. Geim, S. V. Morozov, D.-e. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva, and A. A. Firsov , Electric field effect in atomically thin carbon films, science, 306 (2004), pp. 666–669

    2004

  21. [29]

    Zhang and Y.-W

    G. Zhang and Y.-W. Zhang, Thermoelectric properties of two-dimensional transition metal dichalcogenides, Journal of Materials Chemistry C, 5 (2017), pp. 7684–7698

    2017

  22. [30]

    Purwitasari, R

    W. Purwitasari, R. A. B. Villaos, I. M. R. Verzola, A. Sufyan, Z.-Q. Huang, C.-H. Hsu, and F.-C. Chuang, High thermoelectric performance in 2d technetium dichalcogenides tcx2 (x= s, se, or te) , ACS Applied Energy Materials, 5 (2022), pp. 8650–8657

    2022

  23. [31]

    Huang, X

    W. Huang, X. Luo, C. K. Gan, S. Y. Quek, and G. Liang , Theoretical study of ther- moelectric properties of few-layer mos 2 and wse 2 , Physical Chemistry Chemical Physics, 16 (2014), pp. 10866–10874

    2014

  24. [32]

    Chen, X.-M

    K.-X. Chen, X.-M. W ang, D.-C. Mo, and S.-S. Lyu, Thermoelectric properties of transi- tion metal dichalcogenides: from monolayers to nanotubes , The Journal of Physical Chemistry C, 119 (2015), pp. 26706–26711

    2015

  25. [33]

    A. V. Kolobov and J. Tominaga , Two-dimensional transition-metal dichalcogenides , vol. 239, Springer, 2016

    2016

  26. [34]

    Y. Shi, H. Zhang, W.-H. Chang, H. S. Shin, and L.-J. Li , Synthesis and structure of two-dimensional transition-metal dichalcogenides, MRS Bulletin, 40 (2015), pp. 566–576. 35

    2015

  27. [35]

    Ajayan, P

    P. Ajayan, P. Kim, and K. Banerjee , Two-dimensional van der waals materials , Physics Today, 69 (2016), pp. 38–44

    2016

  28. [36]

    Yumnam, T

    G. Yumnam, T. Pandey, and A. K. Singh , High temperature thermoelectric properties of zr and hf based transition metal dichalcogenides: A first principles study , The Journal of chemical physics, 143 (2015)

    2015

  29. [37]

    Y. Ding, B. Xiao, G. Tang, and J. Hong , Transport properties and high thermopower of snse2: a full ab-initio investigation , The Journal of Physical Chemistry C, 121 (2017), pp. 225–236

    2017

  30. [38]

    W. Zhou, H. Gong, X. Jin, Y. Chen, H. Li, and S. Liu , Recent progress of two- dimensional transition metal dichalcogenides for thermoelectric applications , Frontiers in Physics, 10 (2022), p. 842789

    2022

  31. [39]

    R. Sai, O. Gorochov, and H. Ezzaouia , The study of the electronic structure of rus2 , Results in Physics, 26 (2021), p. 104393

    2021

  32. [40]

    Bichsel, F

    R. Bichsel, F. Levy, and H. Berger , Growth and physical properties of rus2 single crys- tals, Journal of Physics C: Solid State Physics, 17 (1984), p. L19

    1984

  33. [41]

    Y. Zhao, H. Cong, P. Li, D. Wu, S. Chen, and W. Luo, Hexagonal ruse2 nanosheets for highly efficient hydrogen evolution electrocatalysis, Angewandte Chemie, 133 (2021), pp. 7089– 7093

    2021

  34. [42]

    Ersan, S

    F. Ersan, S. Cahangirov, G. G ¨oko˘glu, A. Rubio, and E. Akt ¨urk, Stable monolayer honeycomb-like structures of ru x 2 (x= s, se) , Physical Review B, 94 (2016), p. 155415

    2016

  35. [43]

    Hohenberg and W

    P. Hohenberg and W. Kohn , Inhomogeneous electron gas , Physical review, 136 (1964), p. B864

    1964

  36. [44]

    Kresse and D

    G. Kresse and D. Joubert , From ultrasoft pseudopotentials to the projector augmented- wave method, Physical review b, 59 (1999), p. 1758

    1999

  37. [45]

    Kresse and J

    G. Kresse and J. Furthm ¨uller, Efficient iterative schemes for ab initio total-energy cal- culations using a plane-wave basis set , Physical review B, 54 (1996), p. 11169

    1996

  38. [46]

    J. Heyd, G. E. Scuseria, and M. Ernzerhof , Hybrid functionals based on a screened coulomb potential, The Journal of chemical physics, 118 (2003), pp. 8207–8215

    2003

  39. [47]

    A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria , Influence of the exchange screening parameter on the performance of screened hybrid functionals , The Journal of chemical physics, 125 (2006). 36

    2006

  40. [48]

    H. J. Monkhorst and J. D. Pack , Special points for brillouin-zone integrations , Physical review B, 13 (1976), p. 5188

    1976

  41. [49]

    Togo and I

    A. Togo and I. Tanaka , First principles phonon calculations in materials science , Scripta Materialia, 108 (2015), pp. 1–5

    2015

  42. [50]

    H. A. Eivari and R. Hafizi , Mechanical properties of two-dimensional sheets of TiO 2: a DFT study , The European Physical Journal Plus, 137 (2022), pp. 1128

    2022

  43. [51]

    Barron and M

    T. Barron and M. Klein, Second-order elastic constants of a solid under stress, Proceedings of the Physical Society, 85 (1965), p. 523

    1965

  44. [52]

    A. Togo, L. Chaput, and I. Tanaka, Distributions of phonon lifetimes in brillouin zones , Physical review B, 91 (2015), p. 094306

    2015

  45. [53]

    Chaput , Direct solution to the linearized phonon boltzmann equation , Physical review letters, 110 (2013), p

    L. Chaput , Direct solution to the linearized phonon boltzmann equation , Physical review letters, 110 (2013), p. 265506

    2013

  46. [54]

    Mizokami, A

    K. Mizokami, A. Togo and I. Tanaka , Lattice thermal conductivities of two SiO 2 poly- morphs by first-principles calculations and the phonon Boltzmann transport equation , Physical review B, 97 (2018), p. 224306

    2018

  47. [55]

    G. K. Madsen and D. J. Singh , Boltztrap. a code for calculating band-structure dependent quantities, Computer Physics Communications, 175 (2006), pp. 67–71

    2006

  48. [56]

    Bardeen and W

    J. Bardeen and W. Shockley, Deformation potentials and mobilities in non-polar crystals, Physical review, 80 (1950), p. 72

    1950

  49. [57]

    W ang, R

    G. W ang, R. Pandey, and S. P. Karna , Carbon phosphide monolayers with superior carrier mobility, Nanoscale, 8 (2016), pp. 8819–8825

    2016

  50. [58]

    Bruzzone and G

    S. Bruzzone and G. Fiori, Ab-initio simulations of deformation potentials and electron mo- bility in chemically modified graphene and two-dimensional hexagonal boron-nitride , Applied Physics Letters, 99 (2011)

    2011

  51. [59]

    W agner-Reetz, D

    M. W agner-Reetz, D. Kasinathan, W. Schnelle, R. Cardoso-Gil, H. Rosner, Y. Grin, and P. Gille , Phonon-drag effect in FeGa 3, Physical Review B, 90 (2014), pp. 195206

    2014

  52. [60]

    Mouhat and F.-X

    F. Mouhat and F.-X. Coudert , Necessary and sufficient elastic stability conditions in various crystal systems , Physical review B, 90 (2014), p. 224104

    2014

  53. [61]

    H. Sun, P. Agrawal, and C. V. Singh , A first-principles study of the relationship be- tween modulus and ideal strength of single-layer, transition metal dichalcogenides , Materials 37 Advances, 2 (2021), pp. 6631–6640

    2021

  54. [62]

    Singh, C

    S. Singh, C. Espejo, and A. H. Romero , Structural, electronic, vibrational, and elastic properties of graphene/mos 2 bilayer heterostructures, Physical Review B, 98 (2018), p. 155309

    2018

  55. [63]

    M. K. Mohanta and A. De Sarkar , Interfacial hybridization of janus mosse and bx (x= p, as) monolayers for ultrathin excitonic solar cells, nanopiezotronics and low-power memory devices, Nanoscale, 12 (2020), pp. 22645–22657

    2020

  56. [64]

    Shafique and Y.-H

    A. Shafique and Y.-H. Shin , The effect of non-analytical corrections on the phononic thermal transport in InX (X= S, Se, Te) monolayers , Scientific Reports, 10 (2020), p. 1093

    2020

  57. [65]

    J. Bera, A. Betal, Z. Singh, A. N. Gandi, and S. Sahu, Low lattice thermal conductivity and its role in the remarkable thermoelectric performance of newly predicted sis2 and sise2 monolayers, Computational Materials Science, 201 (2022), p. 110931

    2022

  58. [66]

    R. Yan, J. R. Simpson, S. Bertolazzi, J. Brivio, M. W atson, X. Wu, A. Kis, T. Luo, A. R. Hight W alker, and H. G. Xing , Thermal conductivity of monolayer molybde- num disulfide obtained from temperature-dependent raman spectroscopy, ACS nano, 8 (2014), pp. 986–993

    2014

  59. [67]

    Bera and S

    J. Bera and S. Sahu , Strain induced valley degeneracy: a route to the enhancement of thermoelectric properties of monolayer ws 2 , RSC advances, 9 (2019), pp. 25216–25224

    2019

  60. [68]

    Takagi, A

    S. Takagi, A. Toriumi, M. Iwase, and H. Tango , On the universality of inversion layer mobility in Si MOSFETs: Part I—Effects of substrate impurity concentration , IEEE Transactions on Electron Devices, 41 (1994), pp. 2357–2362

    1994

  61. [69]

    J. Qiao, X. Kong, Z.-X. Hu, F. Yang, and W. Ji, High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus , Nature Communications, 5 (2014), p. 4475

    2014

  62. [70]

    Sohier, D

    T. Sohier, D. Campi, N. Marzari, and M. Gibertini, Mobility of two-dimensional mate- rials from first principles in an accurate and automated framework, Physical Review Materials, 2 (2018), p. 114010

    2018

  63. [71]

    X. Li, Z. Zhang, J. Xi, D. J. Singh, Y. Sheng, J. Yang, and W. Zhang , TransOpt: A code to solve electrical transport properties of semiconductors in constant electron-phonon coupling approximation, Computational Materials Science, 186 (2021), p. 110074

    2021

  64. [72]

    F. Q. W ang, S. Zhang, J. Yu, and Q. W ang, Thermoelectric properties of single-layered snse sheet, Nanoscale, 7 (2015), pp. 15962–15970

    2015

  65. [73]

    L. D. Whalley, J. M. Frost, B. J. Morgan, and A. W alsh , Impact of nonparabolic 38 electronic band structure on the optical and transport properties of photovoltaic materials , Physical Review B, 99 (2019), pp. 085207

    2019

  66. [74]

    Ghosh, A

    K. Ghosh, A. Kusiak, P. No ´e,M. C. Cyrille, and J. L. Battaglia , Thermal con- ductivity of amorphous and crystalline GeTe thin film at high temperature: Experimental and theoretical study, Physical Review B, 101 (2020), p. 214305

    2020

  67. [75]

    Thesberg, H

    M. Thesberg, H. Kosina and N. Neophytou , On the Lorenz number of multiband mate- rials, Physical Review B, 95 (2017), p. 125206

    2017

  68. [76]

    Hippalgaonkar, Y

    K. Hippalgaonkar, Y. W ang, Y. Ye, D. Y. Qiu, H. Zhu, Y. W ang, J. Moore, S. G. Louie, and X. Zhang , High thermoelectric power factor in two-dimensional crystals of mo s 2 , Physical Review B, 95 (2017), p. 115407

    2017

  69. [77]

    Kumar and U

    S. Kumar and U. Schwingenschlogl , Thermoelectric response of bulk and monolayer mose2 and wse2 , Chemistry of Materials, 27 (2015), pp. 1278–1284

    2015

  70. [78]

    Pallecchi, N

    I. Pallecchi, N. Manca, B. Patil, L. Pellegrino, and D. Marr ´e, Review on thermo- electric properties of transition metal dichalcogenides , Nano Futures, 4 (2020), p. 032008

    2020

  71. [79]

    X. Ruan, R. Xiong, Z. Cui, C. Wen, J. J. Ma, B. T. W ang, and B. Sa, Strain-enhanced thermoelectric performance in GeS2 monolayer , Materials, 15 (2022), p. 4016

    2022

  72. [80]

    Zhang, E

    P. Zhang, E. Jiang, T. Ouyang, C. Tang, C. He, J. Li, C. Zhang, J. Zhong , Po- tential thermoelectric candidate monolayer silicon diphosphide (SiP2) from a first-principles calculation, Computational Materials Science, 188 (2021), p. 110154. 39

    2021

Pith tools

Reviewed August 7, 2026 · model on record in the stance chip above.