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Optical properties of liquid pure copper by density functional theory.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Beyond geometrical screening in predicting two-dimensional materials.

Shota Ono1

  • 1Department of Sciences and Informatics, Muroran Institute of Technology, Muroran 050-8585, Japan.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|May 8, 2026
PubMed
Summary
This summary is machine-generated.

Researchers explored novel two-dimensional (2D) materials, focusing on predicting their synthesizability. Bridging the gap between theoretical predictions and experimental synthesis is key for advancing 2D material applications.

Keywords:
2D materialsfirst-principles calculationsnon-van der Waals

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Nanotechnology

Background:

  • Two-dimensional (2D) materials exhibit unique properties driving significant research interest.
  • Thousands of 2D materials have been theoretically predicted, but only hundreds synthesized, indicating a substantial gap.
  • Existing research often focuses on material stability, overlooking crucial synthesis pathways.

Purpose of the Study:

  • To provide an overview of predicted novel two-dimensional (2D) materials.
  • To discuss recent advancements in predicting the synthesizability of non-van der Waals (non-vdW) 2D materials.
  • To highlight the importance of the 3D-2D transition in addition to stability for predicting synthesizability.

Main Methods:

  • Literature review and perspective synthesis.
  • Analysis of theoretical predictions for 2D materials.
  • Focus on methodologies for predicting the synthesizability of non-vdW 2D materials.

Main Results:

  • A significant disparity exists between the number of predicted and synthesized 2D materials.
  • Novel 2D materials, including van der Waals (vdW) and non-vdW types, have been theoretically predicted.
  • The 3D-2D transition is identified as a critical factor for predicting synthesizability, beyond mere stability.

Conclusions:

  • Predicting the synthesizability of 2D materials requires considering factors beyond thermodynamic or dynamic stability.
  • Advancements in predicting the 3D-2D transition are crucial for closing the gap between theoretical predictions and experimental synthesis of 2D materials.
  • This perspective offers insights into accelerating the discovery and synthesis of novel 2D materials for future applications.