![]() Naturally, a 2D material should have relatively strong intralayer bonding to retain its 2D form, so layered materials with van der Waals interactions are likely to form stable 2D materials through mechanical exfoliation, growth on specific substrates, chemical solvent separation, or functionalization. Exploring 2D materials with atomic thickness from molecular design and global search has been a hotspot. However, structural prediction based on first-principle calculation has served as a very useful tool in the field of materials research. 8,12–16 They have similar properties such as large surface ratio and atomic thickness in the non-periodic direction and have great potential in areas such as information, energy and materials. Other growth methods like epitaxial growth, chemical vapor deposition or through the addition process of building blocks like small molecular are also used to fabricate 2D materials such as the topological insulator Bi 2Se 3, the MoS 2 monolayer, the superconducting FeSe monolayer, the Rh monolayer and some covalent organic frameworks. 9–11 For other materials, their 3D crystals do not exist in layered structures like BeO, III-N, IV-C, Zn-VI compounds, but as the number of layers along the polarization axis decreases to a certain extent, it will transform into a graphene-like structure. 7,8 Experimentally, several kinds of 2D materials have been synthesized by means of physical exfoliation form their three-dimensional (3D) structures or chemical methods like epitaxial growth or chemical vapor deposition, including wide band gap semiconductor-like boron nitride (BN) monolayers, black phosphorene, ferromagnetic VS 2 etc. 1–6 These properties have inspired a lot of researchers to devote their efforts to searching for graphene allotropes and other two-dimensional (2D) materials. The isolation of graphene has attracted enormous attention due to its novel physical and mechanical properties such as high surface ratio, Dirac behavior with ballistic conductance, ultra-high ideal strength and excellent heat transport. Current challenges and prospects of this area are also discussed. It can be inferred that the exploration of 2D materials from molecular design and global search is of great help in accelerating the development of nanoscale materials. This chapter summarizes some theoretical predictions of characteristic 2D materials ranging from single elements to their compounds, as well as possible physical properties. Based on first-principle calculations, searching for stable 2D structures with novel physical properties, in theory, has become a rapidly growing field. The experimental realization of atomic-thickness nanosheets faces a great challenge due to the uncertainty (and long waiting times) in the experiment. Smart Materials Series CHAPTER 1 Exploring Two-dimensional Crystals with Atomic Thickness from Molecular Design and Global Structure SearchĬAS Key Laboratory of Materials for Energy Conversion, School of Chemistry and Materials Sciences, CAS Center for Excellence in Nanoscience, Hefei National Laboratory of Physical Sciences at the Microscale, Synergetic Innovation of Quantum Information & Quantum Technology, University of Science and Technology of China, Hefei, Anhui 230026, China.Į-mail: the past decade, two-dimensional (2D) materials have attracted intense research interest for their novel properties and great potential in electronics, optoelectronics, and energy applications. Wu, CHAPTER 1:Exploring Two-dimensional Crystals with Atomic Thickness from Molecular Design and Global Structure Search, in Inorganic Two-dimensional Nanomaterials: Fundamental Understanding, Characterizations and Energy Applications, 2017, pp.
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