Pith. sign in

REVIEW 4 major objections 7 minor 45 references

Tunable direct bandgap and optical response in \ch{Mo_{1-x}W_xS2} monolayer alloys: A first-principles investigation

T0 review · 4 major / 7 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 Direct bandgap survives every MoS2-WS2 alloy mix, 1.696 to 1.858 eV

desk verdict Useful full-range DFT map of Mo1-xWxS2, but the stability claim uses the wrong reference and the per-composition configurational sampling is too thin to support the fitted bowing. read the letter →

arxiv 2506.01464 v1 pith:YEAXFMXJ submitted 2025-06-02 cond-mat.mtrl-sci quant-ph

Kevin Ndang Amassa , Jean-Pierre Tchapet Njafa , Anne Justine Etindele , Chetty Nithaya , Serge Guy Nana Engo This is my paper
classification cond-mat.mtrl-sciquant-ph
keywords Mo1-xWxS2monolayertransitionmetaldichalcogenidesdirectbandgapengineeringdensityfunctionaltheoryopticalabsorptionbowing
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 argues that mixing MoS2 and WS2 within a single monolayer produces a thermodynamically stable alloy whose direct bandgap survives across the entire composition range. The gap rises near-monotonically from 1.696 eV in MoS2 to 1.858 eV in WS2, with a small downward bowing of 0.1564 eV at mid-composition. Because the band edges stay at the K point, alloying does not sacrifice the direct-gap character that makes monolayers useful for light absorption and emission. The calculated optical spectra shift to higher energy as tungsten content increases, so the same alloy series offers continuous control over both the electronic gap and the optical response.

What carries the argument

The central object is the series of $4\times4\times1$ supercell alloy models in which 1, 2, 4, 6, 8, 10, 12, or 14 of the 16 metal sites are filled with W atoms, giving configurations H1 through H14. The mechanism carrying the argument is the isoelectronic substitution of Mo by W: both are group-6 metals, so no charge carriers are added, the 2H lattice is preserved with bond lengths near 3.18 Å, and the band edges are controlled by metal $d$ states. As W $5d$ states replace Mo $4d$ states at the valence and conduction edges, the K-point gap widens, and the bowing parameter $b = 0.1564$ eV quantifies the small deviation from linear interpolation.

What would settle it

Compute the electronic structure for many random configurations or special quasirandom structures at $x=0.5$: if any of them puts the valence band maximum or conduction band minimum away from K, or shifts the gap by more than the roughly 0.1 eV scale of the claimed trend, the central claim fails. Alternatively, photoluminescence measurements on an alloy series could test whether the emission stays direct and continuously tunable at every intermediate composition.

Watch

Extended reading notes

Core claim

Using density functional theory on $4\times4\times1$ supercells with progressively more W atoms on the Mo sublattice, the paper finds that every composition from pure MoS2 to pure WS2 keeps a direct gap at the K point. The Kohn-Sham gap increases from 1.696 to 1.858 eV in a near-monotonic way, fitted by $E_g(x) = (1-x)\,1.696 + x\,1.858 - 0.1564\,x(1-x)$ eV. Formation energies are negative for every alloy, and bond lengths and lattice parameters barely change, so the 2H structure remains intact. The projected density of states shows W $5d$ states progressively replacing Mo $4d$ states at both band edges, which the paper identifies as the origin of the gap increase. RPA optical spectra up to 8 eV show the A/B absorption features blueshifting with W content, with a total absorption-edge tuning range of roughly 100 nm.

Load-bearing premise

Each composition is represented by one hand-picked arrangement of W atoms, and the paper assumes that arrangement behaves like the real random alloy well enough that configurational disorder would not change the direct-gap character, the gap trend, or the bowing.

Editorial extensions

If this is right

  • A single monolayer can act as a wavelength-tunable emitter or detector, with the absorption onset moving across roughly 100 nm as $x$ goes from 0 to 1.
  • Because the gap remains direct at every composition, alloying should not suppress radiative recombination the way indirect-gap materials would, supporting light-emitting applications.
  • The refractive index, reflectance, and optical conductivity evolve predictably with composition, allowing optical component design without changing material family.
  • The small bowing of 0.1564 eV means simple linear interpolation is a good first approximation for device design at intermediate compositions.
  • Thermodynamic stability across the full range suggests these alloys can be synthesized as homogeneous monolayers rather than phase-separated domains.

Reading between the lines

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

  • If configurational disorder is averaged over, the bowing parameter may differ from 0.1564 eV, and the near-monotonic gap might develop a spread comparable to the total tuning range; the paper's single-configuration data should be read as a baseline rather than a final distribution.
  • The reported enhancement of optical absorption at 6.25 and 12.5% W suggests a local Mo-W interaction that could be tested by computing the joint density of states for multiple low-W configurations.
  • Since PBE underestimates gaps and RPA omits excitons, the absolute peak energies are shifted; a GW-BSE calculation at a few compositions would show whether the roughly 100 nm tuning range survives many-body corrections.
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

4 major / 7 minor

Summary. This paper reports DFT-PBE with DFT-D3 dispersion corrections (Quantum ESPRESSO) for monolayer Mo1-xWxS2 alloys represented by 4x4x1 (48-atom) supercells at ten compositions (x = 0, 0.0625, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, 1), with one hand-picked configuration per composition. Calculated quantities include lattice parameters and bond lengths, formation energies Eb relative to isolated atoms (Eq. 8), K-point bandgaps, projected densities of states, and RPA optical spectra (epsilon1, epsilon2, alpha, n, k, R, sigma) up to 8 eV. The central claims are that the alloys are thermodynamically stable across the full composition range, that the direct K-point gap is preserved for all compositions, that the gap increases near-monotonically from 1.696 eV (MoS2) to 1.858 eV (WS2) with a downward bowing parameter b = 0.1564, and that the main optical features blueshift with increasing W content.

Significance. If the quantitative claims were properly supported, the systematic full-composition map would be a useful reference for bandgap and optical engineering in 2D TMDC alloys; the retention of the direct gap and the small bowing are consistent with experimental PL studies reporting near-linear composition tuning in CVD-grown Mo1-xWxS2 [23]. The paper's strengths are its systematic coverage of ten compositions (versus the two or three studied in most prior work), a consistent supercell methodology, explicit acknowledgment of key limitations (neglect of excitonic effects and configurational averaging), and falsifiable predictions for the composition dependence of the bandgap and optical spectra that can be benchmarked against experiment. The endpoint Kohn-Sham gaps (1.696 and 1.858 eV) and the general bandgap trend are plausible and consistent with earlier PBE calculations for the pure monolayers, so the electronic-structure core is likely sound. However, the thermodynamic-stability claim is not established by the computed formation energies, and the optical-response results contain internal inconsistencies that must be resolved.

major comments (4)
  1. [Section III A, Eq. (8), Table I] The stability claim in the abstract and conclusion that the alloys are 'thermodynamically stable throughout the full compositional range' is not supported by the quantity actually computed. The formation energy Eb in Eq. (8) references isolated atoms; it shows only that the compounds are bound relative to free atoms. The relevant criterion is the mixing enthalpy relative to the parent compounds, Delta_H_mix/atom = Eb(x) - [(1-x)Eb(0) + xEb(1)], where the Eb values from Table I correspond to the same 48-atom supercells so the atomic-reference terms cancel. Using the paper's own Table I values, this difference is positive for x >= 0.375 (e.g., about +0.010 eV/atom at x = 0.5 and +0.033 eV/atom at x = 0.875), meaning the alloy configurations are higher in energy than the phase-separated mixture of MoS2 and WS2, the opposite of the stated conclusion. Because the mixing entropy at typical growth temperatures is of the same order as these energy differences, a defensible stability statement requires the proper enthalpy reference and at least a finite-temperature T*Delta_S_mix discussion. Please compute and report Delta_H_mix and revise the stability claim accordingly.
  2. [Section II; Section III A; Section III B] The composition-property map is built from a single hand-picked configuration per composition, and the manuscript itself acknowledges in Section II that the properties 'might exhibit some dependence on the specific configuration chosen' and in Section III A that 'an exhaustive search for the absolute ground-state configuration was not performed.' Consequently, the reported gap values, the 'near-monotonic' trend, and the bowing parameter are not averaged over configurations or computed for ground-state configurations, and no uncertainty is attached to them. The magnitude of configurational fluctuations is not bounded by the calculations: the non-monotonic step in the reported gaps (1.741 eV at x = 0.375 versus 1.737 eV at x = 0.5) is only 4 meV, while the residuals of the quadratic fit reach about 21 meV (next comment), both well above the stated 0.01 eV/atom energy-convergence threshold. Please quantify the configuration sensitivity, for example by computing several distinct configurations or special quasirandom structures at each composition and reporting the spread, and adjust the strength of the quantitative claims accordingly.
  3. [Section III B, Figure 3] The quadratic fit with b = 0.1564 shown in Figure 3 does not describe the reported data well. Evaluating Eg(x) = (1-x)*1.696 + x*1.858 - 0.1564*x*(1-x) at the compositions in Table I gives residuals of about +16 meV at x = 0.25 (fit 1.707 eV versus data 1.723 eV) and about +21 meV at x = 0.375 (fit 1.720 eV versus data 1.741 eV). The effective bowing required to pass through individual data points ranges from about 0.07 at x = 0.375 to about 0.18 at x = 0.875, so the single-bowing-parameter description is not a faithful summary of the data. Please report the fit residuals; if the scatter is configurational in origin it supports the concern in the preceding comment, and if it is intrinsic, the composition dependence of the gap is not simply quadratic.
  4. [Section III C, Table III; Conclusion] The optical results contain internal inconsistencies that affect the claimed systematic blueshift. Table III lists Epeak (the energy of the extinction-coefficient peak 'near the A exciton region') as 2.14, 2.36, 2.36, 2.08, 2.15, 2.04, 2.04, 2.40, 2.12 and 2.26 eV for the ten compositions; these values are non-monotonic and do not track the bandgap trend. The figure captions (for example Figs. 5, 7, 9 and 11) report epsilon2 A-feature positions that blueshift systematically (about 2.14 to 2.25 eV for H1 through H14), but these disagree with Table III for the same compositions (e.g., H4: 2.17 versus 2.08 eV; H8: 2.20 versus 2.04 eV; H12: 2.23 versus 2.40 eV). In addition, Section III C states that the Epeak shift corresponds to a wavelength tuning of about 30 nm, while the Conclusion claims 'approximately 100 nm (~550-650 nm based on Epeak shifts)'; the endpoint Epeak shift from 2.14 to 2.26 eV corresponds to 579 to 549 nm, a 30 nm span, not 100 nm. Please reconcile the two sets of peak positions and report one consistent value for the wavelength tuning range.
minor comments (7)
  1. [Section II] The text refers to a 'Projector Augmented Wave (PAW) pseudopotential,' but PAW is an augmentation method rather than a pseudopotential in the norm-conserving or ultrasoft sense; the corresponding objects in Quantum ESPRESSO are PAW data sets. Please correct the terminology and specify which PSLibrary data-set flavors were used for the geometry/electronic and optical runs.
  2. [Section III A] The sentence stating that Eb reaches 'a minimum value of -7.280 eV/atom ... near the W-rich end (x = 0.875)' is confusing because the quoted range of Eb is from -6.910 to -7.370 eV/atom and the most negative value in Table I is that of WS2. Please reword, for example to 'the most negative value among the alloy configurations.'
  3. [Section III A] The parenthetical in Section III A reading '(as per Table I value for WS2, previously -7.24, then -7.399)' appears to be leftover editing notes; please remove it and ensure the text agrees with Table I.
  4. [Figures 5-12] The axis labels in the optical figures contain stray characters (for example 'xx x 10^8' in the absorption panels), and the numeric annotations ('1', '2', '3', ...) attached to the curves are not explained in the captions. Please repair the labels and define or remove the annotations.
  5. [Table III] The note stating that missing kpeak data are denoted by '-' is never used in the table; either populate the missing entries or remove the note.
  6. [Section II] For the RPA optical spectra, please state the k-point grid and Gaussian broadening used in the epsilon.x calculation and report a brief convergence check for the peak positions in epsilon2, since the optical trends are the basis of the claims in Section III C.
  7. [Section III B] The statement that the computed 0.162 eV tuning range 'aligns remarkably well' with the experimental PL range of about 0.18 eV (Ref. [23]) should be framed as a trend-level comparison, because PBE yields Kohn-Sham gaps while PL probes excitonic transitions and the agreement of the differences could be partly fortuitous.

Circularity Check

0 steps flagged · score 0.0 of 10

No circularity: direct DFT outputs are compared against external benchmarks, and the fitted bowing parameter is presented as a fit, not as a prediction.

full rationale

The derivation chain is self-contained. The bandgaps, formation energies, and optical spectra are direct outputs of plane-wave DFT calculations in Quantum ESPRESSO with stated pseudopotentials, cutoffs, and convergence criteria; no target quantity is defined in terms of another predicted quantity. The bowing parameter b=0.1564 is a least-squares characterization of the already-computed gaps, displayed in Figure 3 as a fitted curve, and is never recycled as an input or marketed as an independent prediction. The claimed agreement of the 0.162 eV tuning range with photoluminescence measurements is an external comparison with published experiments [23], not a fit to those experiments disguised as validation. The thermodynamic-stability claim is under-supported because Eq. (8) references isolated atoms rather than the mixing enthalpy relative to parent MoS2 and WS2, and the paper itself concedes that no exhaustive ground-state search was performed and that only one representative configuration per composition was used; however, these are correctness and representativeness limitations, not circular reductions. No load-bearing self-citation, imported uniqueness theorem, or ansatz smuggled in via citation appears in the argument. Therefore, no claimed result reduces by construction to its own inputs.

Assumptions & free parameters 1 free parameters · 5 assumptions · 0 invented entities

The central claim rests on standard DFT approximations, a one-configuration-per-composition alloy model, and a stability metric referenced to isolated atoms. None of these are independently verified outside the paper, and the stability metric is not the standard one for alloy phase stability.

free parameters (1)
  • bowing parameter b = 0.1564 eV
    Fitted to the ten calculated K-point gaps in Figure 3 to represent the curvature in Eg(x); it is a descriptive fit, not an independent prediction.
assumptions (5)
  • domain assumption PBE-GGA exchange-correlation functional provides adequate band-structure trends for monolayer TMDCs.
    Invoked throughout Section II; the Kohn-Sham gap is compared with experiments after acknowledging PBE underestimation. Absolute gap values depend on this approximation.
  • domain assumption RPA interband transitions in the long-wavelength limit give optical spectra whose composition trends are reliable.
    Section II A: epsilon.x with RPA; Section II and III C acknowledge excitonic effects are omitted. The paper assumes trends survive despite absolute shifts.
  • domain assumption A single 4x4 supercell configuration per composition represents the random alloy.
    Section II and III A: one configuration per composition, chosen for homogeneity; the paper states ensemble averaging is beyond scope. This is load-bearing for the direct-gap and bowing conclusions.
  • ad hoc to paper Negative formation energy relative to isolated atoms indicates thermodynamic stability of the alloy.
    Eq. (8) defines Eb against isolated atoms; Section III A concludes alloys are thermodynamically stable. This metric does not compare to phase-separated MoS2 and WS2, so the stability conclusion is not established by the calculation.
  • domain assumption Spin-orbit coupling can be neglected for the reported electronic structure and optical labels.
    The pseudopotentials are scalar-relativistic and no SOC term is described, yet A/B peaks are attributed to spin-orbit split valence bands. This inconsistent assumption affects the peak interpretation, not necessarily the gap trend.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Tunable direct bandgap and optical response in \ch{Mo_{1-x}W_xS2} monolayer alloys: A first-principles investigation." pith.science (2026). https://pith.science/paper/YEAXFMXJ

@misc{pith2026250601464,
  author       = {Pith},
  title        = {Pith review of: Tunable direct bandgap and optical response in \chMo_1-xW_xS2 monolayer alloys: A first-principles investigation},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/YEAXFMXJ}},
  note         = {Machine review of arXiv:2506.01464}
}
abstract

This study presents a comprehensive first-principles investigation of the structural, electronic and optical properties of monolayer \ch{Mo_{1-x}W_xS2} alloys, systematically exploring the full compositional range ($x=0$ to $1$) using density functional theory (DFT). We establish that these alloys are thermodynamically stable and maintain the characteristic 2H crystal structure with minimal structural perturbation upon alloying. A key finding is the preservation of a direct bandgap at the $K$-point across all compositions. This gap exhibits continuous tunability, increasing near-monotonically from \SI{1.696}{\electronvolt} (\ch{MoS2}) to \SI{1.858}{\electronvolt} (\ch{WS2}), a critical feature for tailoring optoelectronic devices. Electronic structure analysis reveals the systematic evolution of the orbital contributions of transition metal $d$ and sulfur $p$ at the edges of the band with composition. Consequently, the optical spectra, evaluated up to \SI{8}{\electronvolt}, show a progressive blueshift in the main features of the interband transition with increasing \ch{W} content, accompanied by predictable changes in key optical constants. Our comprehensive results validate the monolayer \ch{Mo_{1-x} W_xS2} as an electronically versatile platform that offers fine control over electronic and optical properties via alloying, making these tunable direct-gap semiconductors highly promising for next-generation photodetectors, light emitters, and potentially flexible optoelectronic applications exploiting their 2D nature.

Figures

Figures reproduced from arXiv: 2506.01464 by the authors.

Figure 1
Figure 1. (Colour online). Top view schematics of the 4 [PITH_FULL_IMAGE:figures/full_fig_p004_1.png] view at source ↗
Figure 2
Figure 2. (Colour online). Calculated electronic band structures of Mo [PITH_FULL_IMAGE:figures/full_fig_p007_2.png] view at source ↗
Figure 3
Figure 3. (Colour online). Evolution of the band gap energy [PITH_FULL_IMAGE:figures/full_fig_p007_3.png] view at source ↗
Figures from the paper (10 more)
Figure 4
Figure 4. Figure 4: (Colour online). Projected Density of States (PDOS) for Mo [PITH_FULL_IMAGE:figures/full_fig_p008_4.png]
Figure 5
Figure 5. Figure 5: (Colour online). Calculated optical properties for the H1 alloy (Mo [PITH_FULL_IMAGE:figures/full_fig_p010_5.png]
Figure 6
Figure 6. Figure 6: (Colour online). Calculated optical properties for the H2 alloy (Mo [PITH_FULL_IMAGE:figures/full_fig_p010_6.png]
Figure 7
Figure 7. Figure 7: (Colour online). Calculated optical properties for the H4 alloy (Mo [PITH_FULL_IMAGE:figures/full_fig_p011_7.png]
Figure 8
Figure 8. Figure 8: (Colour online). Calculated optical properties for the H6 alloy (Mo [PITH_FULL_IMAGE:figures/full_fig_p011_8.png]
Figure 9
Figure 9. Figure 9: (Colour online). Calculated optical properties for the H8 alloy (Mo [PITH_FULL_IMAGE:figures/full_fig_p012_9.png]
Figure 10
Figure 10. Figure 10: (Colour online). Calculated optical properties for the H10 alloy (Mo [PITH_FULL_IMAGE:figures/full_fig_p012_10.png]
Figure 11
Figure 11. Figure 11: (Colour online). Calculated optical properties for the H12 alloy (Mo [PITH_FULL_IMAGE:figures/full_fig_p013_11.png]
Figure 12
Figure 12. Figure 12: (Colour online). Calculated optical properties for the H14 alloy (Mo [PITH_FULL_IMAGE:figures/full_fig_p013_12.png]
Figure 13
Figure 13. Figure 13: (Colour online). Evolution of the maxima of different optical quantities as a function of composition. Values in [PITH_FULL_IMAGE:figures/full_fig_p014_13.png]

Discussion (0). Sign in to comment.

Reference graph

Works this paper leans on

45 extracted references · 40 canonical work pages

  1. [23]

    X. Liu, J. Wu, W. Yu, L. Chen, Z. Huang, H. Jiang, J. He, Q. Liu, Y. Lu, D. Zhu, et al., Monolayer wxmo1- xs2 grown by atmospheric pressure chemical vapor depo- sition: bandgap engineering and field effect transistors, Advanced Functional Materials 27, 1606469 (2017)

    work page 2017

  2. [1]

    This value aligns remarkably well with the tuning range observed experimentally via photolumi- nescence (PL) measurements on CVD-grown Mo1–xWxS2 alloys [23]

    − Eg(x = 0)). This value aligns remarkably well with the tuning range observed experimentally via photolumi- nescence (PL) measurements on CVD-grown Mo1–xWxS2 alloys [23]. This quantitative agreement in the relative tuning effect provides strong validation that the DFT- PBE approach, despite its limitations in predicting abso- lute gap values, reliably ca...

    work page

  3. [2]

    n is the real refractive index, and k is the extinction coefficient. For analysis under nor- mal incidence conditions, the absorption coefficient ( α), reflectance ( R), transmittance ( T ), and optical conduc- tivity (σ) are calculated using: α(ω) = 2ωk(ω) c0 = 4πk(λ) λ , (4) R(ω) = [n(ω) − 1]2 + k(ω)2 [n(ω) + 1]2 + k(ω)2 , (5) T (ω) = [1 − R(ω)]e−α(ω)t,...

    work page

  4. [3]

    J. A. Wilson and A. D. Yoffe, The transition metal dichalcogenides discussion and interpretation of the ob- served optical, electrical and structural properties, Ad- 14 MoS2 H1 H2 H4 H6 H8 H10 H12 H14 WS2 Structures 0.4 0.6 0.8 1.0Absorption Coefficient (x108) (2.16) (2.93) (2.87) (2.82)(2.84) (2.79) (2.89) (3.09) (2.97) (3.03) MoS2 H1 H2 H4 H6 H8 H10 H12...

    work page 1969

  5. [4]

    L. F. Mattheiss, Band structures of transition-metal- dichalcogenide layer compounds, Physical Review B 8, 3719 (1973)

    1973

  6. [5]

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

    2004

  7. [6]

    K. S. Novoselov, Nobel lecture: Graphene: Materials in the flatland, Reviews of Modern Physics 83, 837 (2011)

    work page 2011

  8. [7]

    Duan and H

    X. Duan and H. Zhang, Introduction: Two-dimensional layered transition metal dichalcogenides, Chemical Re- views 124, 10619 (2024)

    work page 2024

Show all 45 references
  1. [8]

    Q. H. Wang, K. Kalantar-Zadeh, A. Kis, J. N. Cole- man, and M. S. Strano, Electronics and optoelectronics of two-dimensional transition metal dichalcogenides, Na- ture nanotechnology 7, 699 (2012)

    2012

  2. [9]

    Radisavljevic, A

    B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti, and A. Kis, Single-layer mos2 transistors, Nature Nan- otechnology 6, 147 (2011)

    2011

  3. [10]

    S. Z. Butler, S. M. Hollen, L. Cao, Y. Cui, J. A. Gupta, H. R. Guti´ errez, T. F. Heinz, S. S. Hong, J. Huang, A. F. Ismach, E. Johnston-Halperin, M. Kuno, V. V. Plashnitsa, R. D. Robinson, R. S. Ruoff, S. Salahuddin, J. Shan, L. Shi, M. G. Spencer, M. Terrones, W. Windl, and ...

    2013

  4. [11]

    X. Yin, A. Teng, Z. Chang, P. Yuan, D. Zhang, and J. Yu, Investigations on structural, electronic and op- tical properties of mos2/cds heterostructure via first- principles study, Catalysts 12, 456 (2022)

    2022

  5. [12]

    C. G. Morales-Guio and X. Hu, Amorphous molybde- num sulfides as hydrogen evolution catalysts, Accounts of chemical research 47, 2671 (2014)

    2014

  6. [13]

    Chhowalla, H

    M. Chhowalla, H. S. Shin, G. Eda, L.-J. Li, K. P. Loh, and H. Zhang, The chemistry of two-dimensional lay- ered transition metal dichalcogenide nanosheets, Nature Chemistry 5, 263 (2013)

    2013

  7. [14]

    K. Tang, W. Qi, Y. Li, and T. Wang, Electronic proper- ties of van der waals heterostructure of black phosphorus and mos2, The Journal of Physical Chemistry C 122, 7027 (2018). 15

    2018

  8. [15]

    Q. Zhou, W. Li, M. Gao, H. Xu, Y. Guo, L. Sun, D. Zheng, and J. Lin, A truncated octahedron metal- organic framework derived tio2@ c@ mos2 composite with superior lithium-ion storage properties, Journal of Power Sources 518, 230746 (2022)

    2022

  9. [16]

    A. K. Singh, P. Kumbhakar, A. Krishnamoorthy, A. Nakano, K. K. Sadasivuni, P. Vashishta, A. K. Roy, V. Kochat, and C. S. Tiwary, Review of strategies toward the development of alloy two-dimensional (2d) transition metal dichalcogenides, iScience 24, 103532 (2021)

    2021

  10. [17]

    T. H. Lau, X. Lu, J. Kulhav` y, S. Wu, L. Lu, T.-S. Wu, R. Kato, J. S. Foord, Y.-L. Soo, K. Suenaga, et al., Tran- sition metal atom doping of the basal plane of mos 2 monolayer nanosheets for electrochemical hydrogen evo- lution, Chemical science 9, 4769 (2018)

    2018

  11. [18]

    W. Qin, T. Chen, L. Pan, L. Niu, B. Hu, D. Li, J. Li, and Z. Sun, Mos2-reduced graphene oxide composites via mi- crowave assisted synthesis for sodium ion battery anode with improved capacity and cycling performance, Elec- trochimica Acta 153, 55 (2015)

    2015

  12. [19]

    Rozhansky and V

    I. Rozhansky and V. Fal’ko, Exchange-enhanced spin- orbit splitting and its density dependence for electrons in monolayer transition metal dichalcogenides, Physical Review B 110, L161404 (2024)

    2024

  13. [20]

    Komsa and A

    H.-P. Komsa and A. V. Krasheninnikov, Electronic structures and optical properties of realistic transition metal dichalcogenide heterostructures from first princi- ples, Physical Review B 88, 085318 (2013)

    2013

  14. [21]

    Z. Chen, X. Deng, S. Zhang, Y. Wang, Y. Wu, S. Ke, J. Zhang, F. Liu, J. Liu, Y. Liu, Y. Lin, A. Hanna, Z. Li, and C. Wang, Comparative coherence between layered and traditional semiconductors: unique opportunities for heterogeneous integration, International Journal of Ex- tre...

    2023

  15. [22]

    Ganatra and Q

    R. Ganatra and Q. Zhang, Few-layer mos2: a promising layered semiconductor, ACS Nano 8, 4074 (2014)

    2014

  16. [24]

    Y.-C. Lin, R. Torsi, R. Younas, C. L. Hinkle, A. F. Rigosi, H. M. Hill, K. Zhang, S. Huang, C. E. Shuck, C. Chen, Y.-H. Lin, D. Maldonado-Lopez, J. L. Mendoza-Cortes, J. Ferrier, S. Kar, N. Nayir, S. Rajabpour, A. C. T. van Duin, X. Liu, D. Jariwala, J. Jiang, J. Shi, W. Morte...

    2023

  17. [25]

    X. Ma, S. Fu, J. Ding, M. Liu, A. Bian, F. Hong, J. Sun, X. Zhang, X. Yu, and D. He, Robust interlayer exciton in ws2/mose2 van der waals heterostructure under high pressure, Nano Letters 21, 8035 (2021)

    2021

  18. [26]

    Z. Liu, S. Y. Tee, G. Guan, and M.-Y. Han, Atom- ically substitutional engineering of transition metal dichalcogenide layers for enhancing tailored proper- ties and superior applications, Nano-Micro Letters 16, 10.1007/s40820-023-01315-y (2024)

    2024 doi

  19. [27]

    Giannozzi, O

    P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavaz- zoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carn- imeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Ge...

    2017

  20. [28]

    J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Physical Review Letters 77, 3865 (1996)

    1996

  21. [29]

    Aftab, S

    S. Aftab, S. Hussain, and A. A. Al-Kahtani, Latest inno- vations in 2d flexible nanoelectronics, Advanced Materi- als 35, 10.1002/adma.202301280 (2023)

    2023 doi

  22. [30]

    were utilized, treating the following valence electrons: Mo (4p64d55s1), W (5p65d46s2), and S (3 s23p4). Specif- ically, the Projector Augmented Wave (PA W) pseudopo- tential was employed for geometry optimization and the calculation of electronic properties, while the Optimiz...

  23. [31]

    mesh of 6 × 6 × 1 K-points centered at the Γ-point for supercell calculations; this mesh was verified to ensure energy convergence to within 0.01 eV per atom. Struc- tural optimizations were performed until the total energy converged to within 1 × 10−7 eV per supercell and the...

  24. [32]

    Giannozzi, S

    P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococ- cioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. ...

    2009

  25. [33]

    Grimme, Semiempirical gga-type density functional constructed with a long-range dispersion correction, Journal of Computational Chemistry 27, 1787 (2006)

    S. Grimme, Semiempirical gga-type density functional constructed with a long-range dispersion correction, Journal of Computational Chemistry 27, 1787 (2006)

    2006

  26. [34]

    A. D. Corso, Pseudopotentials periodic table: From h to pu, Computational Materials Science 95, 337 (2014)

    2014

  27. [35]

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

    1976

  28. [36]

    Zunger, S.-H

    A. Zunger, S.-H. Wei, L. G. Ferreira, and J. E. Bernard, Special quasirandom structures, Physical Review Letters 65, 353 (1990)

    1990

  29. [37]

    Chernikov, T

    A. Chernikov, T. C. Berkelbach, H. M. Hill, A. Rigosi, Y. Li, B. Aslan, D. R. Reichman, M. S. Hybertsen, and T. F. Heinz, Exciton binding energy and nonhydrogenic rydberg series in monolayer ws2, Physical Review Letters 113, 076802 (2014)

    2014

  30. [38]

    D. Y. Qiu, F. H. da Jornada, and S. G. Louie, Optical spectrum ofmos2: Many-body effects and diversity of ex- citon states, Physical Review Letters 111, 216805 (2013)

    2013

  31. [39]

    W. Sohn, M. Kim, and H. W. Jang, Atomic-scale insights into the 2d materials from aberration-corrected scanning transmission electron microscopy: Progress and future, Small Science 4, 10.1002/smsc.202300073 (2023)

    2023 doi

  32. [40]

    R. A. Wells, N. J. Diercks, V. Boureau, Z. Wang, Y. Zhao, S. Nussbaum, M. Esteve, M. Caretti, H. John- son, A. Kis, and K. Sivula, Composition-tunable tran- sition metal dichalcogenide nanosheets via a scalable, 16 solution-processable method, Nanoscale Horizons 9, 620 (2024)

    2024

  33. [41]

    W. Bai, H. Yan, C. Su, Y. Zhang, H. Li, W. Fan, X. Liu, S. Kuns´ agi-M´ at´ e, Q. Wang, and S. Yin, Gradient mo1- w se2 monolayer alloys: Synthesis and multifunctional applications, Chemical Engineering Journal 501, 157503 (2024)

    2024

  34. [42]

    Popescu and A

    V. Popescu and A. Zunger, Effective band structure of random alloys, Physical Review Letters 104, 236403 (2010)

    2010

  35. [43]

    K. F. Mak, C. Lee, J. Hone, J. Shan, and T. F. Heinz, Atomically thinmos2: A new direct-gap semiconductor, Physical Review Letters 105, 136805 (2010)

    2010

  36. [44]

    Splendiani, L

    A. Splendiani, L. Sun, Y. Zhang, T. Li, J. Kim, C.-Y. Chim, G. Galli, and F. Wang, Emerging photolumines- cence in monolayer mos2, Nano Letters 10, 1271 (2010)

    2010

  37. [45]

    W. Zhao, Z. Ghorannevis, K. K. Amara, J. R. Pang, M. Toh, X. Zhang, C. Kloc, P. H. Tan, and G. Eda, Lattice dynamics in mono- and few-layer sheets of ws2 and wse2, Nanoscale 5, 9677 (2013)

    2013

Pith tools

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