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随着信息技术的不断进步, 核心元器件朝着运行速度更快、能耗更低、尺寸更小的方向快速发展. 尺寸不断减小导致的量子尺寸效应使得材料和器件呈现出许多与传统三维体系不同的新奇物性. 从原子结构出发, 预测低维材料物性、精准合成、表征、调控并制造性能良好的电子器件, 对未来电子器件的发展及相关应用具有至关重要的意义. 理论计算能在保持原子级准确度的情况下高效、低耗地预测材料结构、物性、界面效应等, 是原子制造技术中不可或缺的重要研究手段. 本综述从第一性原理计算角度出发, 回顾了近年来其在二维材料结构探索、物性研究和异质结构造等方面的应用及取得的重要进展, 并展望了在原子尺度制造背景下二维材料的发展前景.With the continuous development of information and technology, core components are developing rapidly toward faster running speed, lower energy consumption, and smaller size. Due to the quantum confinement effect, the continuous reduction of size makes materials and devices exhibit many exotic properties that are different from the properties of traditional three-dimensional materials. At an atomic scale level, structure and physical properties, accurately synthesizing, characterizing of materials, property regulation, and manufacturing of electronic devices with good performance all play important roles in developing the electronic devices and relevant applications in the future. Theoretical calculation can efficiently predict the geometric structure, physical properties and interface effects with low consumption but high accuracy. It is an indispensable research means of atomic level manufacturing technology. In this paper, we review the recent progress of two-dimensional materials from the theoretical perspective. This review is divided into three parts, i.e. two-dimensional layered materials, two-dimensional non-layered materials, and two-dimensional heterostructures. Finally, we draw some conclusions and suggest some areas for future investigation.
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Keywords:
- atomic scale manufacturing /
- two-dimensional crystalline materials /
- first-principles calculation
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图 1 截止到2020年9月以“Two-dimensional materials”为关键词, 从Web of Science网站查询到的近十年的论文发表数
Fig. 1. Number of publications on two-dimensional materials per year over the last decade. The data is from ISI Web of Science website by September 2020, and the searching keyword is “two-dimensional materials”.
图 3 预测的层状材料结构、成分等信息统计 (a) 晶格常数的相对误差; (b) 化学元素组成; (c) 晶体类型; (d) 晶体空间群; (e) 晶系; (f) 元素种类[39]
Fig. 3. Classification of predicted layered materials in term of (a) relative error in lattice constants; (b) chemical compositions; (c) crystal prototypes; (d) crystal space groups; (e) crystal systems; (f) number of distinct chemical constituents[39].
Unique to the ICSD Unique to the COD Common to both Total sum Experimental data CIF inputs 99212 87070 186282 Unique 3D structures (set A) 34548 60354 13521 108423 Layered 3D structures (set B) 3257 1180 1182 5619 DFT calculations Layered 3D, relaxed (set C) 2165 175 870 3210 Binding
energies (set D)1795 126 741 2662 2D easily
exfoliable (EE)663 79 294 1036 2D potentially exfoliable (PE) 524 34 231 789 Total 1187 113 525 1825 
下载: 导出CSV
Ferromagnetic Antiferromagnetic Metals Co(OH)2, CoO2, ErHCl, ErSeI, EuOBr, EuOI, FeBr2, FeI2,
FeTe, LaCl, NdOBr, PrOBr, ScCl, SmOBr, SmSI, TbBr,
TmI2, TmOI, VS2, VSe2, VTe2, YCl, YbOBr, YbOClCoI2, CrSe2, FeO2, FeOCl, FeSe, PrOI, VOBr Semiconductors CdOCl, CoBr2, CoCl2, CrOBr, CrOCl, CrSBr, CuCl2,
ErSCl, HoSI, LaBr2, NiBr2, NiCl2, NiI2CrBr2, CrI2, LaBr, Mn(OH)2, MnBr2, MnCl2,
MnI2, VBr2, VCl2, VI2, VOBr2, VOCl2
下载: 导出CSV
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[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
Google Scholar
[2] Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V, Firsov A A 2005 Nature 438 197
Google Scholar
[3] Shim J, Bae S H, Kong W, et al. 2018 Science 362 665
Google Scholar
[4] Xu M S, Liang T, Shi M M, Chen H Z 2013 Chem. Rev. 113 3766
Google Scholar
[5] Cahangirov S, Topsakal M, Akturk E, Sahin H, Ciraci S 2009 Phys. Rev. Lett. 102 236804
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[6] Coy-Diaz H, Bertran F O, Avila C C, Rault J, Le F V 2000 Phys. Status Solidi RRL 9 701
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Google Scholar
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