Genetic engineering of inorganic functional modular materials.

Abstract

Since the launch of the Materials Genome Initiative by the US government in 2011, many computer techniques have been developed to predict the structures and properties of advanced materials, providing important guidance for laboratory experimentation and a promising new direction for future materials innovation. However, lots of inorganic materials are difficult for computers to process because of their complex three-dimensionally extended structures. Fortunately, many of these materials are built from well-defined stacking layer modules, and the stacking sequences of their layer modules unambiguously determine their three-dimensional structures. Such one-dimensional stacking sequence representation is naturally accessible for computer processing, easing the problems not only of structure elucidation, but also in the enumeration, evaluation, and screening of a large number of unknown materials with desired properties. More importantly, with the aid of various computational methods, we may reveal the relationship between the stacking sequences and the properties of these materials, which is a key prerequisite for function-led targeted synthesis. This Minireview covers the most recent progress in this emerging area.