Tunable thermal transport and mechanical properties of graphyne heterojunctions

Wang, Shuaiwei; Si, Yubing; Yuan, Jinyun; Yang, Baocheng; Chen, Houyang

doi:10.1039/c6cp02927b

Cited by 51 publications

(26 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…An experimental verification of what is being reported here is not expected to be a trivial process as the systems discussed have never yet been synthesised and characterised. However, it is encouraging that in recent years, there has been considerable work which has looked at some of these systems and it is hence hoped that the present work will provide further impetus for experimentalists and theoreticians to further study these systems and characterise them. Also the discussion has focused on the in‐plane behaviour of these systems, despite the fact that these crystalline systems are of a three‐dimensional nature.…”

Section: Resultsmentioning

confidence: 91%

“…In the last decades, there has been a growing interest on hyper‐conjugated carbon‐based molecular networks in view of their very interesting topologies and the properties they afford . In particular, the literature describing materials with a negative Poisson's ratio (NPR, auxetic) is rich with studies on the structure and mechanical properties of poly(phenylacetylene) crystalline networks of various forms and connectivity which compliments the ever‐growing body of knowledge in this field .…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

On the Compressibility Properties of the Wine‐Rack‐Like Carbon Allotropes and Related Poly(phenylacetylene) Systems

Degabriele

Attard

Grima‐Cornish

et al. 2018

Physica Status Solidi (b)

View full text Add to dashboard Cite

Poly(phenylacetylene) sheets that mimic the geometry of a wine-rack-like structure have been predicted to exhibit negative Poisson's ratios off-axis. However, their potential to exhibit negative linear compressibility (NLC) has remained largely unexplored. In this work, the compressibility and other mechanical properties of wine-rack-like poly(phenylacetylene) networks with 1,2,4,5 tetra-substituted phenyls as well as their equivalent with allene or cyclobutadiene centres are simulated to assess their ability to exhibit negative linear compressibility on-axis and off-axis. It is shown that some of these systems can indeed exhibit negative linear compressibility whilst others exhibit a near-zero compressibility. The results are compared to the compressibility properties of other poly(phenylacetylene) networks reported in literature as well as with those predicted from the analytical model for an idealised wine-rack structure deforming through hinging. Results suggest that these mechanical properties are arising from a wine-rack-like mechanism, and there is a good agreement with the theoretical model, especially for systems with longer acetylene chains whose geometry is closer to that of the idealised wine-rack.

show abstract

Section: Resultsmentioning

confidence: 91%

Section: Introductionmentioning

confidence: 99%

On the Compressibility Properties of the Wine‐Rack‐Like Carbon Allotropes and Related Poly(phenylacetylene) Systems

Degabriele

Attard

Grima‐Cornish

et al. 2018

Physica Status Solidi (b)

View full text Add to dashboard Cite

show abstract

“…Figure 7 and Table 4 show the bond lengths calculated from different MD potentials of AIREBO and ReaxFF CHO for various kinds of graphyne. [110] The bond lengths of aromatic rings in graphene are 1.40 and 1.44 Å for AIREBO and ReaxFF, respectively. The lengths of single and triple bonds are accurately captured with ReaxFF, being around 1.45 Å and 1.2 Å, respectively.…”

Section: Bond Lengthsmentioning

confidence: 99%

Multiscale Design of Graphyne‐Based Materials for High‐Performance Separation Membranes

et al. 2019

View full text Add to dashboard Cite

By varying the number of acetylenic linkages connecting aromatic rings, a new family of atomically thin graph-n-yne materials can be designed and synthesized. Generating immense scientific interest This article is protected by copyright. All rights reserved. 2 due to its structural diversity and excellent physical properties, graph-n-yne has opened new avenues toward numerous promising engineering applications, especially for separation membranes with precise pore sizes. Having these tunable pore sizes in combination with their excellent mechanical strength to withstand high pressures, free-standing graph-n-yne is theoretically posited to be an outstanding membrane material for separating or purifying mixtures of either gases or liquids, rivaling or even dramatically exceeding the capabilities of current, state-of-art separation membranes. Computational modeling and simulations play an integral role in the bottom-up design and characterization of these graph-n-yne materials. Thus, here, the state of the art in modeling α-, β-, γ-, δ-, and 6,6,12-graphyne nanosheets for synthesizing graph-2-yne materials and 3D architectures thereof is discussed. Different synthesis methods are described and a broad overview of computational characterizations of graph-n-yne's electrical, chemical, and thermal properties is provided. Furthermore, a series of in-depth computational studies that delve into the specifics of graph-n-yne's mechanical strength and porosity, which confer superior performance for separation and desalination membranes, are reviewed.

show abstract

“…Two-dimensional (2D) materials such as graphene have been extensively studied for various electronic and opto-electronic applications. [1][2][3][4][5] Several methods have been proposed for wafer-scale production of graphene monolayer, among which catalytic chemical vapor deposition (CVD) of graphene is a technologically viable method. 6,7 To release the graphene layer, a sacricial polymeric layer, typically poly(methylmethacrylate) (PMMA) is spincoated on top of an as grown graphene layer, followed by etching of the copper template.…”

mentioning

confidence: 99%