Search for Low-Periodic Substructures in Crystalline Solids: A Novel Approach.

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• The discovery of novel two-dimensional (2D) materials is crucial for the development of next-generation electronics and quantum technologies.
• Identifying exfoliable layered crystals and predicting the energy required for single-layer isolation are essential preliminary steps.

Purpose of the Study:

• To develop a computationally efficient and robust method for identifying potentially exfoliable 2D materials from bulk crystal structures.
• To estimate the interlayer binding energy as a screening parameter for 2D material discovery.

Main Methods:

• A novel approach combining crystal graph construction (Voronoi partition), bond valence theory for interaction strength, and iterative weak link removal was employed.
• The method traces periodicity changes during layer isolation and was validated against existing literature and ab initio calculations.
• A large dataset of 48,504 preselected experimental crystal structures was analyzed.

Main Results:

• The developed method reliably identifies layered structures and estimates interlayer binding energy.
• 694 previously unreported 2D materials were discovered, belonging to 530 distinct structural prototypes.
• The structural and electronic properties of selected isolated 2D materials were investigated using ab initio simulations.

Conclusions:

• The new computational method is effective for high-throughput screening and discovery of exfoliable 2D materials.
• This work significantly expands the known library of 2D materials, offering new candidates for advanced technological applications.
• The findings pave the way for accelerated research in 2D material science and its applications.