Structural exploration of two-dimensional materials
ZHUO ZhiWen;WU XiaoJun;CAS Key Laboratory of Materials for Energy Conversion and School of Chemistry and Materials Sciences,University of Science and Technology of China;Hefei National Laboraotory of Physical Sciences at the Microscale,University of Science and Technology of China;Synergetic Innovation Center of Quantum Information & Quantum Physics,University of Science and Technology of China;
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.