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Beyond geometrical screening in predicting two-dimensional materials

Shota Ono

Abstract

This perspective overviews the family of two-dimensional (2D) materials, which have attracted significant attention due to their properties and potential applications, and discusses how novel 2D materials including van der Waals (vdW) and non-vdW 2D materials have been predicted so far. A few thousand 2D materials have been predicted to be exfoliable or dynamically/thermodynamically stable, whereas a few hundred 2D materials have been synthesized so far, highlighting a gap between the theoretical prediction and experiments. This perspective introduces the recent developments in predicting the synthesis of non-vdW 2D materials.

Beyond geometrical screening in predicting two-dimensional materials

Abstract

This perspective overviews the family of two-dimensional (2D) materials, which have attracted significant attention due to their properties and potential applications, and discusses how novel 2D materials including van der Waals (vdW) and non-vdW 2D materials have been predicted so far. A few thousand 2D materials have been predicted to be exfoliable or dynamically/thermodynamically stable, whereas a few hundred 2D materials have been synthesized so far, highlighting a gap between the theoretical prediction and experiments. This perspective introduces the recent developments in predicting the synthesis of non-vdW 2D materials.
Paper Structure (8 sections, 7 equations, 2 figures)

This paper contains 8 sections, 7 equations, 2 figures.

Table of Contents

  1. Introduction
  2. How to predict 2D materials
  3. Geometrical screening
  4. Beyond geometrical screening
  5. Non-van der Waals 2D materials
  6. Prototype-based search
  7. 3D-2D transition-based search
  8. Summary

Figures (2)

  • Figure 1: Relationship between 3D and 2D materials. Through high-throughput screening of about 50,000 bulk materials, a few thousand potential vdW 2D materials are predicted to be exfoliable from layered materials. On the other hand, non-vdW 2D materials are identified by studying the stringent stability check for their monolayer structures. A few hundred 2D materials are synthesized experimentally. The crystal structure is visualized by using VESTA vesta.
  • Figure 2: (a) The $N$-dependence of FTEE defined by Eq. (\ref{['eq:FTEE']}). In the monolayer limit, group 14 and 15 elements exhibit a deviation from the $N^{-1}$ law, indicating that those thin films enjoy 2D structures. (b) The values of $p(1)$ defined by Eq. (\ref{['eq:pN']}) for elements in the periodic table. The value of $p(2)$ is indicated for Pb because the FTEE is anomalously small at $N=2$, corresponding to the plumbene in the buckled honeycomb structure. (c) The electron charge density at the Fermi surface edge, indicated by arrows in (d) for goldene. (d) Fermi surface of goldene and aluminene. The calculations were performed using Quantum Espresso qe. Data reproduced from Ref. SO2025SO_HY_2025.