First principles calculation of two-dimensional materials at an atomic scale

Liu Zi-Yuan; Pan Jin-Bo; Zhang Yu-Yang; Du Shi-Xuan

doi:10.7498/aps.70.20201636

Abstract

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.

Keywords:

Authors and contacts

1.
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
2.
University of Chinese Academy of Sciences, Beijing 100049, China
3.
CAS Center for Excellence in Topological Quantum Computation, Beijing 100190, China
4.
Songshan Lake Materials Laboratory, Dongguan 523808, China

Corresponding author: Pan Jin-Bo, jbpan@iphy.ac.cn ; Du Shi-Xuan, sxdu@iphy.ac.cn

Funds: Project supported by National Nature Science Foundation of China (Grant No. 61888102), the National Key R&D Program of China (Grant Nos. 2016YFA0202300, 2018YFA0305800), and the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB30000000)

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References

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Cited By

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

Figure 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”.

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图 2 凸包图, 用于判断材料稳态和亚稳态^[32]

Figure 2. Convex hull diagram is used to estimate the ground state and metastable state of a material^[32].

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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]

Figure 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].

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图 4 C2DB数据库中典型的二维材料^[43]

Figure 4. Example of two dimensional materials prototypes in the C2DB^[43].

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图 5 C2DB数据库的工作流程图^[43]

Figure 5. The workflow of producing data of C2DB^[43].

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图 6 体相砷的　(a) 俯视图和(b) 顶视图; 翘曲单层砷烯的(c) 俯视图和(d) 侧视图^[48]

Figure 6. (a) Side view and (b) top view of the structure of arsenic; (c) top view and (d) side view of a buckled As monolayer (arsenene)^[48].

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图 7 层砷烯和层锑烯的声子谱图^[48]

Figure 7. Phonon dispersions of arsenene and antimonene^[48].

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图 8 Cu(111)上单层CuSe的(a) 高分辨率STM图像, (b) LEED图; Cu(111)上单层CuSe优化原子结构模型的(c) 俯视图, (d) 侧视图^[51]

Figure 8. Monolayer CuSe on Cu(111): (a) High-resolution STM image, (b) LEED pattern; optimized atomic structure of monolayer CuSe on Cu(111): (c) top view, (d) side view^[51].

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图 9 Cu(111)上单层CuSe　(a) 沿K–Γ–K方向测量的ARPES图; (b) 理论计算的能带图^[51]

Figure 9. Monolayer CuSe on Cu(111): (a) ARPES intensity plots measured along the K–Γ–K direction; (b) calculated band structure ^[51]

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图 10 电荷转移示意图　(a), (b) I型异型结; (c), (d) II型异型结^[53]

Figure 10. Schematic of allowed charge transfer: (a), (b) Type-I heterostructures; (c), (d) type-II heterostructures^[53].

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图 11 异质结周期表^[55]

Figure 11. Periodic table of heterostructures^[55].

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图 12 (a) MoS₂, WS₂和MoS₂/WS₂的吸收光谱图; (b) 布里渊区K点附近的电子能带; (c) 异质结的能带排列^[76]

Figure 12. (a) Absorption spectra of MoS₂, WS₂ and MoS₂/WS₂; (b) electron band near the K point in the Brillouin zone; (c) band arrangement of heterostructures^[76].

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图 13 AA, AA', AB型MoSe₂/WSe₂异质结的结构及能带^[77]

Figure 13. Structure and energy band of AA, AA', AB MoSe₂/WSe₂ heterostructures^[77].

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表 1 数据库统计^[42]

Table 1. Database statistics^[42].

	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

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表 2 易剥落的磁性化合物^[42]

Table 2. Easily exfoliable magnetic compounds^[42].

	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, YbOCl	CoI₂, CrSe₂, FeO₂, FeOCl, FeSe, PrOI, VOBr
Semiconductors	CdOCl, CoBr₂, CoCl₂, CrOBr, CrOCl, CrSBr, CuCl₂, ErSCl, HoSI, LaBr₂, NiBr₂, NiCl₂, NiI₂	CrBr₂, CrI₂, LaBr, Mn(OH)₂, MnBr₂, MnCl₂, MnI₂, VBr₂, VCl₂, VI₂, VOBr₂, VOCl₂

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map

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Vol. 70, Issue 2 - 2021-01-20

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