High‐throughput computational screening of layered and two‐dimensional materials,Wiley Interdisciplinary Reviews: Computational Molecular Science

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High‐throughput computational screening of layered and two‐dimensional materials
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2018-07-24 , DOI: 10.1002/wcms.1385
Xu Zhang ₁ , An Chen ₁ , Zhen Zhou ₁

Affiliation

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.

中文翻译：

分层和二维材料的高通量计算筛选

石墨烯和其他种类的二维（2D）材料从其对应的三维（3D）本体中成功剥离，激发了研究人员筛选分层本体化合物作为潜在2D材料的母体材料的灵感。随着超级计算机和高性能计算的飞速发展，高通量材料筛选已成为材料科学中发现具有所需功能的新型材料的一种新兴动力。最近，通过从材料数据库中进行高通量筛选以识别潜在的2D材料，已经确定了许多父3D体，并且通过大量的努力建立了一些2D材料数据库。此外，在对电子属性和数据挖掘算法进行高通量计算的基础上，已经实现了几种功能性层状和2D材料，例如电极材料，光水解催化剂，半金属，压电单层和异质结构。在这篇综述中，我们总结了高通量筛选2D材料母体候选物及其进一步应用的最新进展，并简要讨论了挑战和观点。我们高度希望这次审查可以引领新型2D材料的发现，并为2D材料的进一步开发提供指导。并简要讨论了挑战和观点。我们高度希望这次审查可以引领新型2D材料的发现，并为2D材料的进一步开发提供指导。并简要讨论了挑战和观点。我们非常希望这次审查可以引领新型2D材料的发现，并为2D材料的进一步开发提供指导。

更新日期：2018-07-24

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