[論文レビュー] Large-scale Integration of Experimental and Computational Data for 2D Materials

Mohammad Amin Akhound, Tara M. Boland+20 more|arXiv (Cornell University)|Mar 5, 2026

2D Materials and Applications被引用数 0

ひとこと要約

本論文は X2DB を提示する。実験的に実現された2D材料を計算機的カウンターパートへ結びつけるオープンデータベースで、スケールを跨ぐ特性分析の一貫性とコミュニティ主導の成長を可能にする。

ABSTRACT

The past decade has seen rapid growth in the number of experimentally realized two-dimensional (2D) materials with diverse chemical and physical properties. However, information on their crystal structure, synthesis routes, and measured or predicted properties, remains scattered across thousands of publications. Here we consolidate this fragmented knowledge by establishing X2DB - an open infrastructure that integrates experimental and computational data on 2D materials. Using extensive literature mining and direct community uploads, we identify 370 unique 2D materials that have been realized in monolayer or few-layer form, and link them to their digital counterparts in computational databases, enabling consistent ab initio characterization of their properties across monolayer, bilayer and bulk forms. We describe the structure and content of the database highlighting its support for community uploads, illustrate how it can be used to generate new scientific insight and introduce a hierarchical classification of the known set of 2D materials. Our work provides a foundation for the integration and cross-fertilization of experimental and theoretical knowledge, opening new avenues for data-driven, predictive synthesis of novel 2D materials.

研究の動機と目的

• Systematically map experimentally realized 2D materials and connect them to computational data.
• Provide a unified taxonomy and open infrastructure for experimental 2D materials data.
• Enable cross-referencing of monolayer, bilayer, and bulk properties through integration with computational databases.
• Promote community contributions to maintain a living resource for the 2D materials community.

提案手法

• Literature mining of ~90 million papers to identify experimental reports on atomically thin 2D materials.
• Manual verification and structure matching against C2DB monolayer structures to assign confidence levels (1–3).
• Linking experimental records to corresponding monolayer, bilayer, and bulk structures in C2DB, BiDB, and CrystalBank for consistent properties.
• Development of the Experimental 2D Materials Database (X2DB) with a hierarchical taxonomy for crystal structure, morphology, synthesis, characterization, and properties.
• Enabling community uploads via web forms and ensuring high data reliability through publication-based entries.

実験結果

リサーチクエスチョン

• RQ1 What is the landscape of experimentally realized 2D materials and how can it be coherently linked to computational databases?
• RQ2 How can a unified taxonomy and open infrastructure support cross-scale property analysis for 2D materials?
• RQ3 To what extent can experimental records be integrated with monolayer, bilayer, and bulk computational data to reveal trends in stability, synthesis, and properties?
• RQ4 How does community participation shape the growth and reliability of an open 2D materials knowledge base?

主な発見

• X2DB identifies 370 unique 2D materials realized in monolayer or few-layer form, with 210 matched to monolayer, bilayer, and bulk counterparts in computational databases.
• High-confidence links (level 3) between experimental records and C2DB monolayers exist for 210 materials, enabling cross-scale comparisons.
• Mechanical exfoliation materials largely exhibit low interlayer binding energies (<40 meV/Å^2) while other methods span mixed/non-vdW bonding regimes.
• DFT-based electronic state analysis suggests 59% of monolayers are semiconductors/insulators and 41% are metals; 25% are predicted to be magnetic.
• HSE06 band gaps for non-metallic monolayers span 0–5.7 eV, with expectations that bilayers may have reduced gaps due to interlayer effects.