High‐throughput computational screening of layered and two‐dimensional materials

The successful exfoliation of graphene and other kinds of two‐dimensional (2D) materials from their corresponding three‐dimensional (3D) bulk counterparts has inspired researchers to screen layered bulk compounds as parent materials for potential 2D materials. With the rapid development of supercomputers and high‐performance computations, high‐throughput materials screening is a growing new power in materials science for the discovery of novel kinds of materials with desired functionality. Recently, many parent 3D bulks have been identified by high‐throughput screening from materials databases for potential 2D materials, and several 2D materials databases are established through numerous efforts. In addition, on the basis of high‐throughput computations for electronic properties and data‐mining algorithms, several functional layered and 2D materials, such as electrode materials, photohydrolytic catalysts, half metals, piezoelectric monolayers and heterostructures, have been achieved. In this review, we summarize the recent progress in the high‐throughput screening of parent candidates for 2D materials and their further applications, and the challenges and perspectives are also briefly discussed. We highly expect that this review could lead the way forward in the discovery of novel 2D materials and provide a guide for the further development of 2D materials. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory