Atomistic mechanisms for bilayer growth of graphene on metal substrates

Chen, Wei; Cui, Ping; Zhu, Wenguang; Kaxiras, Efthimios; Gao, Yanfei; Zhang, Zhenyu

doi:10.1103/physrevb.91.045408

Cited by 35 publications

(42 citation statements)

References 54 publications

(48 reference statements)

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“…For graphene/Cu, similar C stacking on H3 and T1 is the most stable, as it is more stable by 0.004 eV than C on T4 and T1. This result is consistent with the previous theoretical report on graphene/Cu(111) [15]. The distance between the graphene sheet and the Cu surface is 3.57 Å.…”

Section: Resultssupporting

confidence: 93%

Theoretical Study on C Adsorbate at Graphene/Cu(111) or h-BN/Cu(111) Interfaces

Kageshima

Wang

Hibino

2020

e-J. Surf. Sci. Nanotechnol.

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To elucidate bottom-up fabrication of heterostructures of two-dimensional materials such as graphene and h-BN, C atom adsorption on Cu(111) surface partially covered with h-BN or graphene is studied by using the first-principles method with van der Waals correction. It is found that the C monomer more difficultly locates under h-BN than under graphene or on bare Cu, while the C monomer also more hardly diffuses under graphene than under h-BN or on bare Cu. In addition, formation of C dimers is more difficult under graphene than under h-BN or on bare Cu. These results suggest that we can control the heterostructure growth by modulating growth condition. It is further found that the shape of h-BN or graphene flake on the Cu surface depends on whether the edge is terminated with hydrogen (H) or not. Because the bond formation energy of edges with H atoms are different between h-BN and graphene, it is indicated that appropriate choice of H condition will lead us to the intentional formation of lateral and vertical heterostructures.

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Section: Resultssupporting

confidence: 93%

Theoretical Study on C Adsorbate at Graphene/Cu(111) or h-BN/Cu(111) Interfaces

Kageshima

Wang

Hibino

2020

e-J. Surf. Sci. Nanotechnol.

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“…More importantly, the central finding of this study, namely, the identification of carbon dimers as the dominant species, also calls for the need to reassess earlier understandings of the atomistic mechanisms of graphene growth both experimentally and theoretically. Taking bilayer graphene growth as a specific example, several recent studies [29][30][31] have reported experimental observations or developed kinetic models primarily based on considerations of carbon monomers as the dominant species. It would be intriguing to see how the identification of carbon dimers as the dominant feeding species will change the kinetic mechanisms.…”

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confidence: 99%

Carbon Dimers as the Dominant Feeding Species in Epitaxial Growth and Morphological Phase Transition of Graphene on Different Cu Substrates

et al. 2015

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Cu substrates are highly preferred for the potential mass production of high-quality graphene, yet many of the important aspects of the atomistic growth mechanisms involved remain to be explored. Using multiscale modeling, we identify C-C dimers as the dominant feeding species in the epitaxial growth of graphene on both Cu(111) and Cu(100) substrates. By contrasting the different activation energies involved in C-C dimer diffusion on terraces and its attachment at graphene island edges, we further reveal why graphene growth is diffusion limited on Cu(111), but attachment limited on Cu(100). We also find even higher potential energy barriers against dimer diffusion along the island edges; consequently, a dendritic-to-compact transition is predicted to take place during graphene enlargement on either substrate, but at different growth temperatures. These findings serve as new insights for better control of epitaxial graphene growth.

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“…The second graphene layer is found to grow beneath the first layer through the atom‐exchange process and the ensuing C penetration onto the Cu surface . A comparative first‐principles study of graphene bilayer growth on Cu(111) and Ni(111) revealed that Cu(111) is a more proper substrate for bilayer growth, because of the weaker interactions at the graphene–Cu interface than those at the graphene–Ni interface: The weaker interactions enhance the lateral diffusion and lead to effective C nucleation underneath the first layer (Figure ). It was also found that there is a critical graphene size beyond which nucleation of the second layer is initiated .…”

Section: Growth Of Graphenementioning

confidence: 99%

“…A comparative first‐principles study of graphene bilayer growth on Cu(111) and Ni(111) revealed that Cu(111) is a more proper substrate for bilayer growth, because of the weaker interactions at the graphene–Cu interface than those at the graphene–Ni interface: The weaker interactions enhance the lateral diffusion and lead to effective C nucleation underneath the first layer (Figure ). It was also found that there is a critical graphene size beyond which nucleation of the second layer is initiated . It should also be cautioned that, the bilayer growth picture developed based on C monomer attachment at the island edges may need to be further developed by considering the relatively easier attachment of C–C dimers revealed recently .…”

Section: Growth Of Graphenementioning

confidence: 99%

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Atomistic mechanisms of van der Waals epitaxy and property optimization of layered materials

Choi

Cui

Wei

et al. 2017

WIREs Comput Mol Sci

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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. /compmolsci 6 7 8 FIGURE 1 | 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 closepacked metal surface. (Reprinted with permission from Ref 42.FIGURE 4 | 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). (

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Atomistic mechanisms for bilayer growth of graphene on metal substrates

Cited by 35 publications

References 54 publications

Theoretical Study on C Adsorbate at Graphene/Cu(111) or h-BN/Cu(111) Interfaces

Theoretical Study on C Adsorbate at Graphene/Cu(111) or h-BN/Cu(111) Interfaces

Carbon Dimers as the Dominant Feeding Species in Epitaxial Growth and Morphological Phase Transition of Graphene on Different Cu Substrates

Atomistic mechanisms of van der Waals epitaxy and property optimization of layered materials

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