1,720,974 research outputs found
Mechanism of Corrugated Graphene Moir?? Superstructures on Transition-Metal Surfaces
No full textA graphene layer on a transition-metal (TM) surface can be either corrugated or flat, depending on the type of the substrate and its rotation angle with respect to the substrate. It was broadly observed that the degree of corrugation generally decreases with the increase of rotation angle or the decrease of Moir?? pattern size. In contrast to a flat graphene on a TM surface, a corrugated graphene layer has an increased binding energy to the substrate and a concomitant elastic energy. Here, we developed a theoretical model about the competition between the binding energy increase and the elastic energy of corrugated graphene layers on TM surfaces in which all the parameters can be calculated by density functional theory (DFT) calculations. The agreement between the theoretical model and the experimental observations of graphene on various TM surfaces, for example, Ru(0001), Rh(111), Pt(111), and Ir(111), substantiated the applicability of this model for graphene on other TM surfaces. Moreover, the morphology of a graphene layer on an arbitrary TM surface can be theoretically predicted through simple DFT calculations based on the model. Our work thus provides a theoretical framework for the intelligent design of graphene/TM superstructures with the desired structure
The stable interfaces between various edges of hBN and step edges of Cu surface in hBN epitaxial growth: a comprehensive theoretical exploration
No full textHigh-index Cu surfaces were broadly shown to be substrates capable for templating the epitaxial growth of uniformly aligned hexagonal boron nitride (hBN) islands whereas the mechanism of hBN growth on high-index Cu surfaces is still missing. Since hBN nucleation prefers step edges on a high-index Cu surface, the understanding of the interfaces between the hBN edges and the step edges of Cu substrates is critical for revealing the mechanism of hBN epitaxial growth on high-index Cu surfaces. Our extensive theoretical study reveals that both types of zigzag edges and armchair edge tend to retain their pristine structures on a Cu surface due to the effective passivation of the dangling bonds of hBN edges. This study paves a way to explore the growth kinetics of hBN on high-index Cu surfaces and also sheds light on the growth mechanisms of various two-dimensional materials on active metal substrates
Kinetics of Graphene and 2D Materials Growth
No full textDuring the last 10 years, remarkable achievements on the chemical vapor deposition (CVD) growth of 2D materials have been made, but the understanding of the underlying mechanisms is still relatively limited. Here, the current progress on the understanding of the growth kinetics of 2D materials, especially for their CVD synthesis, is reviewed. In order to present a complete picture of 2D materials' growth kinetics, the following factors are discussed: i) two types of growth modes, namely attachment-limited growth and diffusion-limited growth; ii) the etching of 2D materials, which offers an additional degree of freedom for growth control; iii) a number of experimental factors in graphene CVD synthesis, such as structure of the substrate, pressure of hydrogen or oxygen, temperature, etc., which are found to have profound effects on the growth kinetics; iv) double-layer and few-layer 2D materials' growth, which has distinct features different from the growth of single-layer 2D materials; and v) the growth of polycrystalline 2D materials by the coalescence of a few single crystalline domains. Finally, the current challenges and opportunities in future 2D materials' synthesis are summarized
Epitaxial Growth of 2D Materials on High-Index Substrate Surfaces
No full text© 2021 Wiley-VCH GmbHRecently, the successful synthesis of wafer-scale single-crystal graphene, hexagonal boron nitride (hBN), and MoS2 on transition metal surfaces with step edges boosted the research interests in synthesizing wafer-scale 2D single crystals on high-index substrate surfaces. Here, using hBN growth on high-index Cu surfaces as an example, a systematic theoretical study to understand the epitaxial growth of 2D materials on various high-index surfaces is performed. It is revealed that hBN orientation on a high-index surface is highly dependent on the alignment of the step edges of the surface as well as the surface roughness. On an ideal high-index surface, well-aligned hBN islands can be easily achieved, whereas curved step edges on a rough surface can lead to the alignment of hBN along with different directions. This study shows that high-index surfaces with a large step density are robust for templating the epitaxial growth of 2D single crystals due to their large tolerance for surface roughness and provides a general guideline for the epitaxial growth of various 2D single crystals.11Nsciescopu
Strategies, Status, and Challenges in Wafer Scale Single Crystalline Two-Dimensional Materials Synthesis
No full textThe successful exfoliation of graphene has given a tremendous boost to research on various two-dimensional (2D) materials in the last 15 years. Different from traditional thin films, a 2D material is composed of one to a few atomic layers. While atoms within a layer are chemically bonded, interactions between layers are generally weak van der Waals (vdW) interactions. Due to their particular dimensionality, 2D materials exhibit special electronic, magnetic, mechanical, and thermal properties, not found in their 3D counterparts, and therefore they have great potential in various applications, such as 2D materials-based devices. To fully realize their large-scale practical applications, especially in devices, wafer scale single crystalline (WSSC) 2D materials are indispensable. In this review, we present a detailed overview on strategies toward the synthesis of WSSC 2D materials while highlighting the recent progress on WSSC graphene, hexagonal boron nitride (hBN), and transition metal dichalcogenide (TMDC) synthesis. The challenges that need to be addressed in future studies have also been described. In general, there have been two distinct routes to synthesize WSSC 2D materials: (i) allowing only one nucleus on a wafer scale substrate to be formed and developed into a large single crystal and (ii) seamlessly stitching a large number of unidirectionally aligned 2D islands on a wafer scale substrate, which is generally single crystalline. Currently, the synthesis of WSSC graphene has been realized by both routes, and WSSC hBN and MoS2 have been synthesized by route (ii). On the other hand, the growth of other WSSC 2D materials and WSSC multilayer 2D materials still remains a big challenge. In the last section, we wrap up this review by summarizing the future challenges and opportunities in the synthesis of various WSSC 2D materials
Theoretical Study of Chemical Vapor Deposition Synthesis of Graphene and Beyond: Challenges and Perspectives
No full text© 2021 American Chemical Society.Two-dimensional (2D) materials have attracted great attention in recent years because of their unique dimensionality and related properties. Chemical vapor deposition (CVD), a crucial technique for thin-film epitaxial growth, has become the most promising method of synthesizing 2D materials. Different from traditional thin-film growth, where strong chemical bonds are involved in both thin films and substrates, the interaction in 2D materials and substrates involves the van der Waals force and is highly anisotropic, and therefore, traditional thin-film growth theories cannot be applied to 2D material CVD synthesis. During the last 15 years, extensive theoretical studies were devoted to the CVD synthesis of 2D materials. This Perspective attempts to present a theoretical framework for 2D material CVD synthesis as well as the challenges and opportunities in exploring CVD mechanisms. We hope that this Perspective can provide an in-depth understanding of 2D material CVD synthesis and can further stimulate 2D material synthesis.11Nsciescopu
How graphene crosses a grain boundary on the catalyst surface during chemical vapour deposition growth
No full textThe chemical vapour deposition (CVD) growth of graphene is normally an epitaxial process, where the atomic structure of the adlayer should copy the texture of the substrate. However, it has been widely observed that single crystalline graphene grown on metal foil may cross a grain boundary (GB) of the substrate without forming any line defect, a necessary condition to change its crystalline orientation and maintain the structure registry with the substrate on the other side of the GB. Here, we present a comprehensive theoretical study on graphene growth behavior on polycrystalline metal substrates. Our density functional theory (DFT) calculations reveal that for graphene growth on most metal surfaces, the binding energy difference between the epitaxial and non-epitaxial graphene on the substrate is not large enough to compensate for the formation energy of a GB in graphene and therefore, during the CVD process, the growing graphene can pass through a GB on the metal surface without changing its crystalline orientation. Hence, graphene CVD growth cannot be strictly regarded as an epitaxial process; this conclusion is further verified by atomic simulations. The present study shows that the growth of graphene on a metal catalyst surface should be regarded rather as a quasi-epitaxial process, where a graphene domain is aligned only on the single crystalline metal facet on which it nucleates, but this structural registry with the metal substrate may be lost when the graphene crosses a GB on the metal surface
The epitaxy of 2D materials growth
Full text linkTwo dimensional (2D) materials consist of one to a few atomic layers, where the intra-layer atoms are chemically bonded and the atomic layers are weakly bonded. The high bonding anisotropicity in 2D materials make their growth on a substrate substantially different from the conventional thin film growth. Here, we proposed a general theoretical framework for the epitaxial growth of a 2D material on an arbitrary substrate. Our extensive density functional theory (DFT) calculations show that the propagating edge of a 2D material tends to align along a high symmetry direction of the substrate and, as a conclusion, the interplay between the symmetries of the 2D material and the substrate plays a critical role in the epitaxial growth of the 2D material. Based on our results, we have outlined that orientational uniformity of 2D material islands on a substrate can be realized only if the symmetry group of the substrate is a subgroup of that of the 2D material. Our predictions are in perfect agreement with most experimental observations on 2D materials' growth on various substrates known up to now. We believe that this general guideline will lead to the large-scale synthesis of wafer-scale single crystals of various 2D materials in the near future. Advances in our ability to manipulate genetics leads to deeper understanding of biological systems. In this perspective, the authors argue that synthetic genomics facilitates complex modifications that open up new areas of research
The alignment-dependent properties and applications of graphene moire superstructures on the Ru(0001) surface
No full textThe moire superstructure of graphene on a lattice-mismatched metal substrate has profound effects on the electronic properties of graphene and can be used for many applications. Here, we propose to systematically tune the moire superstructure of graphene on the Ru(0001) surface by rotating the graphene layer. Our study reveals two kinds of graphene moire superstructures: (i) the ultra-flat graphene layers with height variations of less than 0.1 angstrom for rotation angles greater than 20 degrees that have the same structural and electronic properties everywhere, and (ii) the highly corrugated graphene moire superstructures with height variations from 0.4 to 1.6 angstrom for rotation angles less than 20 degrees, whose electronic properties are highly modulated by the interaction with the substrate. Moreover, these rotated graphene moire superstructures can serve as templates to produce matrices of size-tunable metal clusters from a few to similar to 100 atoms. This study reveals the causes of the structural fluctuation of moire superstructures of graphene on the transition metal surface and suggests a pathway to tune graphene's electronic properties for various applications
Graphene Growth across the Twin Boundaries of Copper Substrate
No full textTwin crystals, the formation energy of which is much smaller than that of ordinary grain boundaries, widely exist in the annealed copper and are hard to eliminate. The study of the effects of twin boundaries on graphene growth is of great significance to the understanding of graphene epitaxy. However, there are few studies on the effects of twin boundaries on the graphene growth process. Here, this article experimentally demonstrates that graphene islands are subjected to different compressive strains from the opposite copper crystal plane after growing across the twin boundary. Further results reveal that graphene can grow across different twin boundaries, such as atom steps, narrow valleys, and even micron-scale ridges, without forming linear defect. Therefore, strain-induced graphene doping can be manipulated with the type of twin boundaries and the location on the twin crystals. The transition region where the degree of doping changes monotonically across the twin boundary further confirms the different spatial doping phenomena of graphene islands. This work provides a new perspective for understanding the effect of twin boundaries on the graphene epitaxy, which is expected to have a potential impact on growing high-quality graphene on twinned copper substrates
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