二维单层材料的结构搜索

Structural exploration of two-dimensional materials

石墨烯单层材料的出现引起了人们对于二维材料极大的研究兴趣.如何确定二维单层材料的稳定结构是一个基本的问题.近年来,基于势能面的全局结构搜索方法的发展为预测材料的稳定结构提供了一个十分有效的重要手段,在二维单层材料的结构搜索方面发现了许多新奇有趣的结构和性质,拓展人们对二维单层材料的认识.本文概述了近年来在二维单层材料全局结构搜索方面取得的一些研究进展,包括单质材料与二元化合物材料独特的结构与物性,以及它们潜在的应用前景.

Two-dimensional（2D） materials with atomic thickness have attracted intensive research interests for their novel physical properties and promising applications in various fields. In general, 2D materials can be obtained physically or chemically from layered or nonlayered materials, such as graphene, phosphorene, boron-nitride sheet, transitional metal disulfide monolayer, silicene, and zinc oxide monolayer, etc. However, it is still an interesting question to explore and design 2D materials just starting from the elements. In recent years, global structure search has been well developed to predict stable structure of materials just based on the potential energy surface. In particular, many new 2D materials with atomic thicknewss can be predicted with this useful method. Here, we review rencent progress of structural prediction of 2D materials with global structure search, as well as exsiting challenges in this field. We also discuss the other theoretical method to explore and design new 2D materials with chemical knowledge.