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Two-dimensional ferromagnetic materials and related van der Waals heterostructures: a first-principle study

Baoxing Zhai1, Juan Du2, Xueping Li3, Congxin Xia1, and Zhongming Wei4,

+ Author Affiliations

 Corresponding author: C X Xia, xiacongxin@htu.edu.cn; Z M Wei, zmwei@semi.ac.cn

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Abstract: Since the successful fabrication of two-dimensional (2D) ferromagnetic (FM) monolayer CrI3 and Cr2Ge2Te6, 2D FM materials are becoming an exciting research topic in condensed matter physics and materials fields, as they provide a good platform to explore the fundamental physical properties of magnetic materials under 2D limit. In this review, we summarize the theoretical research progress of intrinsic 2D FM materials and related van der Waals heterostructures (vdWHs) including their electronic structures, magnetism, Curie temperature, valley polarization, and band alignment. Moreover, we also summarize recent researches on the methods that used to regulate the above properties of 2D FM materials and vdWHs, such as defects, doping, strain, electric field and interlayer coupling. These studies show that 2D FM materials have broad application prospects in spintronics and valleytronics. However, there are still many problems waiting to be solved on the way to practical application.

Key words: 2D FM materialsheterostructureCurie temperature



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Fig. 1.  (Color online) (a) The structure diagram of monolayer CrI3 (left) and monolayer Cr2Ge2Te6 (right). Reprinted with permission from Refs. [8, 9]. Copyright 2017, Springer Nature. The band structures and density of state (DOS) of (b) CrI3 and (c) Cr2Ge2Te6. Reprinted with permission from Ref. [17]. Copyright 2019, AIP Publishing. (d) The distributions of phonon Berry curvature near two inequivalent valleys K and K’, respectively, indicating that a phonon Dirac point is a singularity in momentum space. (e) The LDOS projected on edges of semi-infinite nanoribbons of (top) CrI3 and (down) YGaI along the zigzag direction. The nontrivial edge states terminated at the projection of phonon Dirac cones are clearly visible. Reprinted with permission from Ref. [34]. Copyright 2018, American Chemical Society (f) The band structure with magnetic moment along the out-of-plane c axis (left) and in-plane a axis (right). The red arrows depict the band gap that is direct with M//c and indirect with M//a. The insets show the side view and top view of the crystal structure with spin orientation along the c axis and a axis, respectively. Reprinted with permission from Ref. [33]. Copyright 2018, American Chemical Society.

Fig. 2.  (Color online) (a) The I-vacancies models of monolayer CrI3. Reprinted with permission from Ref. [35]. Copyright 2018, American Chemical Society. (b) The DOS of CrI3 monolayer doped with 0.5 hole or 0.5 electron, and (c) Relationship between ferromagnetic stability and carrier doping concentration. The dashed vertical lines in (b) refer to the shifting Fermi level[36]. (d) The strain engineering of monolayer Cr2Ge2Te6 shows that the bandgaps vary with the increase of biaxial strain for the FM state (the red line), and the black line represents the variety of total energy difference between the AFM and FM configurations with the strain in the monolayer Cr2Ge2Te6. (e) The dependence of PBE and HSE06 bandgaps under a perpendicular electric field with different field strengths. Reprinted with permission from Ref. [17]. Copyright 2019, AIP Publishing. (f) The side view of the bilayer 2H-VSe2, with the electric field applied perpendicularly from layer 2 to layer 1. (g) The schematic spin-polarized current versus the gate voltage, with Vc indicating the critical voltage. The switching of the spin-ɑ current Iɑ and spin-β current Iβ can be manipulated by the gate voltage. Reprinted with permission from Ref. [37]. Copyright 2017, National Academy of Sciences.

Fig. 3.  (Color online) (a) A schematic diagram to illustrate the search procedure for 2D FM materials. Reprinted with permission from Ref. [41]. Copyright 2018, American Physical Society. (b) A schematic diagram to obtain the 2D intrinsic ferromagnet from the van der waals antiferromagnetic bulk. Reprinted with permission from Ref. [42]. Copyright 2018, American Chemical Society. (c) the monolayer VI3 be exfoliated from the bulk VI3. Reprinted with permission from Ref. [22]. Copyright 2019, American Chemical Society.

Fig. 4.  (Color online) (a) The diagram of Tc and structural models of several high temperature FM materials. Reprinted with permission from Ref. [44]. Copyright 2018, American Chemical Society. (b) the mechanism of superexchange in two semiconducting alloy compounds CrWI6 and CrWGe2Te6 monolayers. The insert is the enhanced Tc of CrWI6 and CrWGe2Te6 compared to 2D CrI3 and CrGeTe3. Reprinted with permission from Ref. [45]. Copyright 2018, American Chemical Society. (c) The structural model of metal organic framework. (d) Spin density of ferrimagnetic (top) and FM (bottom) coupling for 2D Cr-pentalene with an isovalue of 0.05 e/Å3. Red and blue indicate spin up and spin down, respectively. (e) Variation of magnetic moment (M) per unit cell (black) and specific heat (CV) (red) with respect to temperature from classic Heisenberg model Monte Carlo simulation. Reprinted with permission from Ref. [46]. Copyright 2018, American Chemical Society.

Fig. 5.  (Color online) (a) The spin-polarized band structure of Mg(OH)2/VS2 heterostructure. (b) The band alignment and work function of the heterostructure, referring to the vacuum level (Evacuum). (c) Band alignments of Mg(OH)2/VS2 heterostructure at various electric field values: –0.3, 0, 0.6, and 0.7 V/Å, respectively, referring to the Evacuum. Reprinted with permission from Ref. [47]. Copyright 2017, American Physical Society.

Fig. 6.  (Color online) (a) The energy diagram of the monolayer WSe2 at the K, K’ valleys. E(σ+) and E(σ–) represent the interband optical transition energies of right-hand (σ+) and left-hand (σ–) circularly polarized photons, respectively. The spin-up and spin-down valley-spin states are denoted with orange up- and green down-arrows, respectively. (b) Energy diagram depicting the K and K’ valley degeneracy lifting. The VB and CB stand for the valence and conduction band valley splittings, respectively. The black-up arrow denotes the Cr spin is aligned vertically upward, i.e., the magnetization axis of the CrI3. Reprinted with permission from Ref. [49]. Copyright 2019, American Physical Society. (c) projection bands of graphene around ±K with SOC under the electric field. (d) schematics illustration of change of valley splitting at ±K under the electric field. Reprinted with permission from Ref. [51]. Copyright 2019, Springer Nature. (e) The calculated edge density of states of the semi-infinite armchair-edged graphene system. (f) A schematic diagram depicting the observation of the QAH effect in graphene/CrI3 heterobilayer. The vertical red arrow denotes the external compression. The small horizontal yellow arrows indicate the two dissipationless edge current channels owned in the heterostructure. Reprinted with permission from Ref. [51]. Copyright 2018, American Physical Society.

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    Received: 02 June 2019 Revised: 08 July 2019 Online: Accepted Manuscript: 11 July 2019Uncorrected proof: 15 July 2019Published: 09 August 2019

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      Baoxing Zhai, Juan Du, Xueping Li, Congxin Xia, Zhongming Wei. Two-dimensional ferromagnetic materials and related van der Waals heterostructures: a first-principle study[J]. Journal of Semiconductors, 2019, 40(8): 081509. doi: 10.1088/1674-4926/40/8/081509 B X Zhai, J Du, X P Li, C X Xia, Z M Wei, Two-dimensional ferromagnetic materials and related van der Waals heterostructures: a first-principle study[J]. J. Semicond., 2019, 40(8): 081509. doi: 10.1088/1674-4926/40/8/081509.Export: BibTex EndNote
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      Baoxing Zhai, Juan Du, Xueping Li, Congxin Xia, Zhongming Wei. Two-dimensional ferromagnetic materials and related van der Waals heterostructures: a first-principle study[J]. Journal of Semiconductors, 2019, 40(8): 081509. doi: 10.1088/1674-4926/40/8/081509

      B X Zhai, J Du, X P Li, C X Xia, Z M Wei, Two-dimensional ferromagnetic materials and related van der Waals heterostructures: a first-principle study[J]. J. Semicond., 2019, 40(8): 081509. doi: 10.1088/1674-4926/40/8/081509.
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      Two-dimensional ferromagnetic materials and related van der Waals heterostructures: a first-principle study

      doi: 10.1088/1674-4926/40/8/081509
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