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A Physically Interpretable Descriptor for Predicting and Designing Mechanically Exfoliable Two-Dimensional

Jizhuo Duan1, Qian Wang1, Liying Cui1

  • 1Key Laboratory of Functional Inorganic Materials Chemistry (Ministry of Education), School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, P. R. China.

Langmuir : the ACS Journal of Surfaces and Colloids
|December 29, 2025
PubMed
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We developed a new descriptor, P43, to efficiently predict the mechanical exfoliation energy of 2D nanomaterials. This method accelerates the discovery of novel 2D materials with desirable properties.

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Mechanical exfoliability of 2D nanomaterials is key but difficult to predict.
  • Current methods for determining exfoliation energy (Eex) are time-consuming and computationally expensive.
  • Data-driven approaches offer efficiency but often lack interpretability.

Purpose of the Study:

  • To develop a physically interpretable descriptor for predicting and designing mechanically exfoliable 2D nanomaterials.
  • To overcome the limitations of conventional and existing data-driven methods.
  • To accelerate the discovery of novel 2D materials.

Main Methods:

  • Constructed a physically interpretable descriptor, P43, by coupling a CatBoost model with the Sure Independence Screening and Sparsifying Operator (SISSO).

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  • Utilized P43 to predict exfoliation energy (Eex) with high accuracy (RMSE = 57.83 meV/atom).
  • Employed the element substitution method (ESM) framework with P43 for screening novel 2D structures.

    • Main Results:

    • P43 achieved a 99.0% recall rate in identifying mechanically exfoliable 2D nanomaterials using four parameters.
    • Electronic (φ) and geometric (θ) contributions were identified as dominant factors for low and high Eex, respectively.
    • Screened 8946 novel AB-type 2D structures, with 111 confirmed as exfoliable in the 2DMatPedia database.

    Conclusions:

    • P43 provides a physically interpretable and efficient approach for predicting 2D nanomaterial exfoliation energy.
    • The descriptor accelerates the discovery of new 2D materials through frameworks like ESM.
    • This work offers significant insights into Eex and advances the development of novel 2D nanomaterials.