Genetic engineering of inorganic functional modular materials.

Area of Science:

• Materials Science
• Computational Materials Science
• Solid-State Chemistry

Background:

• The Materials Genome Initiative (2011) spurred computational methods for advanced materials discovery.
• Complex 3D structures of many inorganic materials pose challenges for computational processing.
• Layered inorganic materials offer a solution, as their 3D structure is determined by 1D stacking sequences.

Purpose of the Study:

• To review recent advancements in using 1D stacking sequences for computational materials science.
• To highlight the potential of this approach for structure elucidation and materials screening.
• To emphasize the link between stacking sequences and material properties for targeted synthesis.

Main Methods:

• Representing complex inorganic material structures using one-dimensional stacking sequences.
• Utilizing computational techniques for processing these sequences.
• Employing various computational methods to correlate stacking sequences with material properties.

Main Results:

• One-dimensional stacking sequences simplify the computational processing of complex inorganic materials.
• This representation facilitates the enumeration, evaluation, and screening of numerous unknown materials.
• The approach enables the discovery of relationships between stacking sequences and material properties.

Conclusions:

• One-dimensional stacking sequences offer a powerful computational tool for advanced inorganic materials discovery.
• This method is crucial for understanding structure-property relationships and enabling function-led targeted synthesis.
• Recent progress indicates a promising future for computational approaches in materials innovation.