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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
[1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] [22] [23] [24] [25] [26] [27] [28] [29] [30] [31] [32] [33] [34] [35] [36] [37] [38] [39] [40] [41] [42] [43] [44] [45] [46] [47] [48] [49] [50] [51] [52] [53] [54] [55] [56] [57] [58] [59] [60] [61] [62] [63] [64] [65] [66] [67] [68] [69] [70] [71] [72] [73] [74] [75] [76] [77] -
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 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 -
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