Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Area of Science:

• Materials Science
• Condensed Matter Physics
• Solid State Chemistry

Background:

• Two-dimensional (2D) materials are crucial for advanced electronics and optoelectronics.
• The limited number of synthesized 2D materials hinders their widespread application.
• Discovering new, easily exfoliable 2D materials is essential for technological progress.

Purpose of the Study:

• To computationally screen a large database of known 3D compounds for exfoliable 2D materials.
• To identify novel 2D material candidates with potential for easy exfoliation.
• To explore the properties of promising 2D materials for electronic, magnetic, and topological applications.

Main Methods:

• Systematic screening of 108,423 experimentally known 3D compounds.
• Application of robust geometric and bonding criteria to identify layered structures.
• High-throughput van der Waals density functional theory (vdW-DFT) calculations.
• Validation of calculations using experimental structural data and random phase approximation (RPA) binding energies.

Main Results:

• Identified 5,619 layered compounds from the initial dataset.
• Discovered 1,825 compounds predicted to be easily or potentially exfoliable.
• Highlighted 1,036 easily exfoliable materials, including novel prototypes and ternary compounds.
• Characterized properties of 258 compounds, finding 56 magnetic systems (ferromagnetic/antiferromagnetic), including half-metals and half-semiconductors.

Conclusions:

• This work significantly expands the known library of exfoliable two-dimensional (2D) materials.
• The identified materials offer a rich resource for designing next-generation electronic and optoelectronic devices.
• The study provides a computational framework for discovering new 2D materials with tailored properties.