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

Kageshima, Hiroyuki; Wang, Shengnan; Hibino, Hiroki

doi:10.1380/ejssnt.2020.70

Cited by 5 publications

(9 citation statements)

References 29 publications

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“…We are unaware of any theoretical studies of C atom adsorption at the interface of GTL with the Cu–Ni(111) catalyst. However, Kageshima et al have calculated the adsorption energy of the C monomer at the interface of GTL with the Cu(111) catalyst and obtained a minimum adsorption energy of −2.67 eV . This adsorption energy is higher than that of the Cu–Ni(111) catalyst obtained in this study.…”

Section: Resultscontrasting

confidence: 61%

“…However, Kageshima et al have calculated the adsorption energy of the C monomer at the interface of GTL with the Cu(111) catalyst and obtained a minimum adsorption energy of −2.67 eV. 63 This adsorption energy is higher than that of the Cu−Ni(111) catalyst obtained in this study. This result is acceptable because our previous study showed that alloying with Ni atoms can reduce the adsorption energy of the C monomer on the surface of the Cu(111) catalyst.…”

Section: Segregation and Diffusion Into Processes Of C Adatomscontrasting

confidence: 55%

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Ab Initio Molecular Dynamics of the Initial Growth of Few-Layer Graphene on a Cu–Ni(111) Catalyst

Yutomo,

Noor,

Winata

et al. 2023

J. Phys. Chem. C

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A Cu−Ni catalyst is commonly used to grow fewlayer graphene (FLG) with a controlled number of layers by using chemical vapor deposition. However, the mechanism of FLG growth on the Cu−Ni catalyst is still poorly understood. Here, the segregation of C adatoms in the Cu−Ni(111) catalyst is systematically explored using ab initio molecular dynamics. In the Cu−Ni(111) catalyst, the dynamics of C adatoms are controlled by the Ni atoms because Ni−C bonds have a higher stability than Cu−C bonds. By forming oriented channels, the Ni atoms facilitate the segregation of C adatoms into the interface between the graphene top layer (GTL) and the Cu−Ni(111) catalyst. Moreover, diffusion out of the bulk of C adatoms can be activated at a lower energy than diffusion into the bulk. We also find that the C dimer at the interface has a lower adsorption energy than that at the subsurface and vice versa for the C monomer. Therefore, the C adatom must bond with another C adatom when it arrives at the interface region and bonds with GTL, indicating the early stages of add-layer graphene nucleation. This study reveals the crucial mechanism for FLG growth and confirms the segregation growth mechanism on the Cu−Ni(111) catalysts.

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Section: Resultscontrasting

confidence: 61%

Section: Segregation and Diffusion Into Processes Of C Adatomscontrasting

confidence: 55%

Ab Initio Molecular Dynamics of the Initial Growth of Few-Layer Graphene on a Cu–Ni(111) Catalyst

Yutomo,

Noor,

Winata

et al. 2023

J. Phys. Chem. C

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“…Monolayer hBN was first grown on the Cu catalyst at 1040 °C by the decomposition of ammonia borane. The edge of hBN tends to attach to the Cu surface, presenting a metal-passivated state, which blocks the diffusion of active species underneath hBN. − The hBN/Cu was then cooled to 900 °C for hydrogen annealing. In a hydrogen-rich environment, the edge of hBN detaches from the Cu surface and is terminated by H. The detached hBN exhibits a weaker interaction with the Cu catalyst and thereby a lower diffusion barrier.…”

Section: Resultsmentioning

confidence: 99%

Epitaxial Intercalation Growth of Scalable Hexagonal Boron Nitride/Graphene Bilayer Moiré Materials with Highly Convergent Interlayer Angles

et al. 2021

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Vertically stacked two-dimensional van der Waals (vdW) heterostructures with specific interlayer angles exhibit peculiar physical properties. Nowadays, most of the stacked layers are fabricated by mechanical exfoliation followed by precise transfer and alignment with micrometer spatial accuracy. This stringent ingredient of sample preparation limits the productivity of device fabrication and the reproducibility of device performance. Here, we demonstrate the one-pot chemical vapor deposition growth of hexagonal boron nitride (hBN)/graphene bilayers with a high-purity moiré phase. The epitaxial intercalation of graphene under a hydrogen-terminated hBN template leads to convergent interlayer angles of less than 0.5°. The near 0° stacking angle shows almost 2 orders of magnitude higher likelihood of occurrence compared with angles larger than 0.5°. The bilayers show a substantial enhancement of carrier mobility compared with monolayer graphene owing to protection from the top hBN layer. Our work proposes a large-scale fabrication method of hBN/graphene bilayers with a high uniformity and controlled interlayer rotation and will promote the production development for high-quality vdW heterostructures.

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“…The combination of graphene and hexagonal boron nitride Cu(111). We also put a H atom on the H3 site, which is the 154 most stable site according to our previous study [21]. Among the methods, there are DF1 [27] and DF2 [28] depending on the version of vdW-DF, while DF2 is the revised version.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study on Origin of CVD Growth Direction Difference in Graphene/hBN Heterostructures

Kageshima

Wang

Hibino

2023

e-J. Surf. Sci. Nanotechnol.

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The origin of chemical vapor deposition (CVD) growth direction difference in graphene/hexagonal boron nitride (hBN) heterostructures is theoretically studied. The study is focused on the advance in energy gain by H termination of the bare hBN N edge on the Cu(111) surface comparing with that of the bare graphene edge. It is found that the difference in the van der Waals correction method affects largely the advance. However, when the most reliable van der Waals correction of the vdw-DF2-B86R method is used, the results consist with our speculation stating that the edge termination of the existing island rather automatically changes depending on whether the island is graphene or hBN. Thus, it is proposed that the graphene island edge is automatically bare and the hBN island edge is automatically terminated by H during the CVD growth. Keywords Graphene; h-BN; Cu surface; First-principles calculation; Crystal growth directly by the surface Cu atoms. On the other hand, when 65 we put a hBNNR with the H-terminated edges on the sur-66 face, the NR remains flat and floats on the surface. The edge 67 termination, thus, dramatically changes the edge shape on 68 the surface. This also affect on the interaction of the edge 69 with precursors on the surface. When we put a C−C dimer 70 near the bare N edge of hBNNR, the dimer prefers attaching 71 to the edge and directly forming chemical bonds to the edge 72 atoms. However, when we put a C−C dimer near the 73 H-terminated N edge of hBNNR, the dimer prefers pene-74 trating under the NR and avoiding the chemical bond for-75 mation to the edge atoms. We have also performed a similar 76 study on the graphene NR (GNR) edge and/or a B−N dimer, 77 and obtained similar results, while the details are compli-78 cated a little bit in some cases. 79 Our experimental and theoretical results thus naively 80 suggest that, since the graphene island edge is bare, laterally 81 401 4.0). You are free to copy and redistribute articles in any medium 402 or format and also free to remix, transform, and build upon articles 403 for any purpose (including a commercial use) as long as you give 404 appropriate credit to the original source and provide a link to the 405 Creative Commons (CC) license. If you modify the material, you 406 must indicate changes in a proper way.

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

Cited by 5 publications

References 29 publications

Ab Initio Molecular Dynamics of the Initial Growth of Few-Layer Graphene on a Cu–Ni(111) Catalyst

Ab Initio Molecular Dynamics of the Initial Growth of Few-Layer Graphene on a Cu–Ni(111) Catalyst

Epitaxial Intercalation Growth of Scalable Hexagonal Boron Nitride/Graphene Bilayer Moiré Materials with Highly Convergent Interlayer Angles

Theoretical Study on Origin of CVD Growth Direction Difference in Graphene/hBN Heterostructures

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