Polymorphic Phases of Metal Chlorides in the Confined 2D Space of Bilayer Graphene

Lin, Yung Chang; Motoyama, Amane; Kretschmer, Silvan; Ghaderzadeh, Sadegh; Ghorbani‐Asl, Mahdi; Araki, Yuji; Krasheninnikov, Arkady V.; Ago, Hiroki; Suenaga, Kazu

doi:10.1002/adma.202105898

Cited by 15 publications

(19 citation statements)

References 61 publications

(69 reference statements)

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“…We expect that these systems may be stabilized by using monolayer and/or bilayer graphene: For example, oneforth of the lattice constant of the optimized Cu 9 Au 7 (≃ 2.58 Å) is close to the lattice constant of graphene (2.46 Å), so that the Cu 9 Au 7 can be realized on the graphene substrate, as in the experimental synthesis of buckled honeycomb CuAu (2.68 Å [17]). Another possibility is the use of the 2D nanospace realized by the gap of the bilayer graphene [39,40], where the effect of the van der Waals interaction forces between the 2D systems and the graphene may be important to stabilize the out-of-plane vibrations.…”

Section: Discussionmentioning

confidence: 99%

Finding the stable structures of 2D hexagonal materials with Bayesian optimization: Beyond the structural relationship with 3D crystals in weakly-bonded binary systems

Ono¹

2022

Preprint

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The graphene-graphite relationship in structural geometry is a basic principle to predict novel two-dimensional (2D) materials. Here, we demonstrate that this is not the case in binary metallic systems. We use the Bayesian optimization framework combined with the density-functional theory approach to determine the stable configuration of atomic species on a hexagonal plane. We show that the optimized structure of 2D Cu-Au exhibits the hexagonal lattice of a hexagonal ring of Cu atoms containing one Au atom, where the number of the Cu atoms is larger than that of the Au atoms in the unit cell, which is difficult to speculate from the atomic distribution of CuAu in the L10 structure. We also show that 2D Cu-X with X = Be, Zn, and Pd have hexagonal or elongated rings containing different atoms in the unit cell. Based on the binary Lennard-Jones model, we propose that such structures can appear for weakly-bonded systems located in between the phase-separated and strongly-bonded systems with the interatomic interaction energy between different species.

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Section: Discussionmentioning

confidence: 99%

Finding the stable structures of 2D hexagonal materials with Bayesian optimization: Beyond the structural relationship with 3D crystals in weakly-bonded binary systems

Ono¹

2022

Preprint

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“…(h) New AlCl 3 structures observed inside the interlayer space of CVD-grown BLG. Reproduced with permission from Wiley-VCH [ 11 ]. (i) Intercalation of magnetic Co ions in the interlayer of TaS 2 with the assistant of TBAC molecules.…”

Section: Synthesis and Chemistry Of 25d Materialsmentioning

confidence: 99%

“…It is noted that 2D nanospace can offer a unique stage to explore materials science. One example can be found in the work by Y.-C. Lin et al [ 11 ]. They intercalated AlCl 3 molecules into CVD-BLG and observed their atomic structures using a scanning transmission electron microscope (STEM).…”

Section: Synthesis and Chemistry Of 25d Materialsmentioning

confidence: 99%

“…The interlayer 2D nanospace, which is sandwiched by π-electrons of graphene, also provides an interesting platform for new materials science. We recently found that unique 2D superstructures of AlCl 3 molecules, which are completely different from the structure of a bulk AlCl 3 crystal, appear in the BLG interlayer space [ 11 ]. Exotic physical properties, such as interlayer excitons, interlayer p -n junction, interlayer tunnelling, and moiré excitons, have been demonstrated using stacks of 2D materials [ 12–15 ].…”

Section: Introductionmentioning

confidence: 99%

“…(e) in the interlayer 2D nanospace of the BLG, new structures or new materials can be obtained. Reproduced with permission from Wiley-VCH 11 .…”

Section: Introductionmentioning

confidence: 99%

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Science of 2.5 dimensional materials: paradigm shift of materials science toward future social innovation

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Okada

Miyata

et al. 2022

Science and Technology of Advanced Materials

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The past decades of materials science discoveries are the basis of our present society – from the foundation of semiconductor devices to the recent development of internet of things (IoT) technologies. These materials science developments have depended mainly on control of rigid chemical bonds, such as covalent and ionic bonds, in organic molecules and polymers, inorganic crystals and thin films. The recent discovery of graphene and other two-dimensional (2D) materials offers a novel approach to synthesizing materials by controlling their weak out-of-plane van der Waals (vdW) interactions. Artificial stacks of different types of 2D materials are a novel concept in materials synthesis, with the stacks not limited by rigid chemical bonds nor by lattice constants. This offers plenty of opportunities to explore new physics, chemistry, and engineering. An often-overlooked characteristic of vdW stacks is the well-defined 2D nanospace between the layers, which provides unique physical phenomena and a rich field for synthesis of novel materials. Applying the science of intercalation compounds to 2D materials provides new insights and expectations about the use of the vdW nanospace. We call this nascent field of science ‘2.5 dimensional (2.5D) materials,’ to acknowledge the important extra degree of freedom beyond 2D materials. 2.5D materials not only offer a new field of scientific research, but also contribute to the development of practical applications, and will lead to future social innovation. In this paper, we introduce the new scientific concept of this science of ‘2.5D materials’ and review recent research developments based on this new scientific concept.

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Screening 0D Materials for 2D Nanoelectronics Applications

Bagheri

Komsa

2022

Adv Elect Materials

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As nanoelectronic devices based on two-dimensional (2D) materials are moving towards maturity, optimization of the properties of the active 2D material must be accompanied by equal attention to optimizing the properties of and the interfaces to the other materials around it, such as electrodes, gate dielectrics, and the substrate. While these are usually either 2D or 3D materials, recently K. Liu et al.[Nat. Electron. 4, 906 (2021)] reported on the use of zero-dimensional (0D) material, consisting of vdW-bonded Sb2O3 clusters, as a highly promising insulating substrate and gate dielectric. Here, we report on computational screening study to find promising 0D materials for use in nanoelectronics applications, in conjunction with 2D materials in particular. By combining a database and literature searches, we found 16 materials belonging to 6 structural prototypes with high melting points and high band gaps, and a range of static dielectric constants. We carried out additional first-principles calculations to evaluate selected technologically relevant material properties, and confirmed that all these materials are van der Waals-bonded, thus allowing for facile separation of 0D clusters from the 3D host and also weakly perturbing the electronic properties of the 2D material after deposition.

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Polymorphic Phases of Metal Chlorides in the Confined 2D Space of Bilayer Graphene

Cited by 15 publications

References 61 publications

Finding the stable structures of 2D hexagonal materials with Bayesian optimization: Beyond the structural relationship with 3D crystals in weakly-bonded binary systems

Finding the stable structures of 2D hexagonal materials with Bayesian optimization: Beyond the structural relationship with 3D crystals in weakly-bonded binary systems

Science of 2.5 dimensional materials: paradigm shift of materials science toward future social innovation

Screening 0D Materials for 2D Nanoelectronics Applications

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