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WIREs Comput Mol Sci
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Atomistic mechanisms of van der Waals epitaxy and property optimization of layered materials

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Since the first isolation of graphene from graphite in 2004, atomically thin or layered materials have been occupying the central stage of today's condensed matter physics and materials sciences because of their rich and exotic properties in two dimensions (2D). Many members of the ever‐expanding 2D materials family, such as graphene, silicene, phosphorene, borophene, hexagonal boron nitride, transition metal dichalcogenides, and even the strong topological insulators, share the distinct commonality of possessing relatively weak van der Waals (vdW) interlayer coupling, whereas each member may invoke its own fabrication approaches, and is characterized by its unique properties. In this review article, we first discuss the major atomistic processes and related morphological evolution in the epitaxial growth of vdW layered materials, including nucleation, diffusion, feedstock dissociation, and grain boundaries. Representative systems covered include the vdW epitaxy of both monolayered 2D systems and their lateral or vdW‐stacked heterostructures, emphasizing the vital importance of the vdW interactions in these systems. We also briefly highlight on some of the recent advances in the property optimization and functionalization of the 2D materials, especially in the fields of optics, electronics, and spintronics. WIREs Comput Mol Sci 2017, 7:e1300. doi: 10.1002/wcms.1300

Binding energies of C–C dimers on flat metal (111) surfaces with respect to the C–C distance (a) and the preference of C–C dimer formation on close‐packed transition metal surfaces (b). The inset in (a) shows the top view of a C–C dimer on a close‐packed metal surface. (Reprinted with permission from Ref . Copyright 2010 APS Publishing Group)
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Lateral heterojunctions of zigzag graphene and hexagonal boron nitride ( h BN) nanoribbons with (a) orientational alignment and (b) orientational misalignment.
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Schematic spin configurations of different zigzag graphene nanoribbons (ZGNRs) (a) without and (b) with a C tetragon as a definitive spin switch. (Reprinted with permission from Ref . Copyright 2016 APS Publishing Group)
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Atomic geometries (a) of the SnTe crystal (upper panel) and the SnTe/graphen/6H‐SiC system (lower panel), and temperature dependence of the distortion angle for the 1‐ to 4‐unit cell SnTe films (b). (Reprinted with permission from Ref . Copyright 2016 Science Publishing Group)
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The exciton binding energy ( E b) versus the quasiparticle (QP) band gap ( E g) for various representative 2D materials. The dashed line represents the fitted linear relation in the form of E b = α E g + β, with α = 0.21 and β = 0.40. (Reprinted with permission from Ref . Copyright 2015 APS Publishing Group)
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Lateral graphene‐MoS2 heterostructure (a): (left panel) TEM image and (right panel) schematic illustration, and Illustration of state‐of‐the‐art van der Waals (vdW) heterostructures and devices (b), highlighting a graphene‐hexagonal boron nitride (h‐BN) superlattice consisting of six stacked bilayers. (a: Reprinted with permission from Ref 129. Copyright 2016 WILEY Publishing Group; b: Reprinted with permission from Ref 22. Copyright 2016 Nature Publishing Group)
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High‐resolution transmission electron microscopy (TEM) images of (a) a MoS2 film grown on a sapphire substrate and (b) a hexagonal boron nitride (hBN) film on a Cu substrate. The scale bars are 0.5 and 2 nm in (a) and (b), respectively. (Reprinted with permission from Ref and Ref . Copyright 2015 and 2010 ACS Publishing Group)
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Perspective side view (a) of few‐layer phosphorene, side (b) and top (c) views of single‐layer phosphorene. Atomic force microscopy image (d) of a single‐layer phosphorene crystal is also given. (Reprinted with permission from Ref . Copyright 2014 ACS Publishing Group)
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Scanning tunneling microscopy (STM) image of (a) silicene grown on Ag(111) and (b) silicene nanowires on Ag(110). (a: Reprinted with permission from Ref . Copyright 2012 APS Publishing Group; b: Reprinted with permission from Ref . Copyright 2005 Elsevier Publishing Group). (c) Top (left panel) and side (right panel) views of borophene/Ag(111) structure. (d) Simulated (left panel) and experimental (right panel) STM images of borophene on Ag(111). (Reprinted with permission from Ref . Copyright 2015 Science Publishing Group)
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Minimum energy paths of C diffusion within and between the different regions on (a) Cu(111) and (b) Ni(111). Here, Sub(1) and Sub(2) represent the first and second subsurface sites, respectively. The numbers in the horizontal axes correspond to the routes shown in the inset of (a). (Reprinted with permission from Ref . Copyright 2015 APS Publishing Group)
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Calculated energetics and kinetics for the adsorption and dehydrogenation of CH4, C6H6, and C18H14 on Cu(111) (a) and scanning electron microscopy (SEM) image of the graphene films derived from the p‐Terphenyl source (b). The Raman spectrum is also given in the inset of (b). (Reprinted with permission from Ref . Copyright 2013 Nature Publishing Group)
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Minimum energy paths for attachment of a C monomer (a) and of a C–C dimer (b) to a zigzag edge on Cu(111). (Reprinted with permission from Ref . Copyright 2015 APS Publishing Group)
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Structure and Mechanism > Computational Materials Science
Electronic Structure Theory > Ab Initio Electronic Structure Methods
Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics

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