Comparative study on the nonlinear properties of bilayer graphene and silicene under tension

Xu, Peng; Yu, Zhongyuan; Yang, Chuanghua; Lu, Pengfei; Liu, Yumin; Ye, Han; Gao, Tao

doi:10.1016/j.spmi.2014.08.022

Cited by 21 publications

(5 citation statements)

References 33 publications

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“…Silicene is comparatively much softer than graphene. 44,45 43 6.0 5.9 6.2 0.17 0.21 0.17 Zhao (DFT 0 K) 47 7.07 5.66 -0.18 0.14 -Yang (DFT 0 K) 48 7.59 5.26 6.76 0.17 0.136 0.16 Peri (MEAM 300 K) 49 3.85 a) 3.94 a) -0.18 0.21 -Roman (ReaxFF 10 K) 50 4.78 5.85 -0.089 0.18 a) in plane strength calculated assuming a thickness of 0.313 nm of silicene sheet.…”

Section: Propertiesmentioning

confidence: 99%

Review—Silicene: From Material to Device Applications

Kharadi

Malik

Khanday

et al. 2020

ECS J. Solid State Sci. Technol.

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During the last decade, there has been considerable interest of researchers towards the use of two-dimensional (2D) materials for the electronic device implementations. The main driving force is the improved performance offered by these 2D materials for electronic device operation in nano-scale regime. Among these 2D material, silicene (the 2D of silicon) has emerged as preferred choice because of its expected integration with silicon based technology. This expected integration of silicene with silicon technology is one of the primary advantages of silicene as a material for future electronic devices with the availability of infrastructure of bulk silicon for its processing. Silicene in its basic form is a conductor due to the zero bandgap formation and therefore several techniques have been given in the open literature for forming the band gap in silicene. Besides, silicene has been used to design several electronic devices ranging from transistors to photodetectors. In this paper, a review of silicene is presented considering a) the features/properties offered by it, b) the methods employed for the generation of its bandgap, c) different types of field effect transistors (FETs) reported on silicene, and d) spintronic applications of silicene.

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Section: Propertiesmentioning

confidence: 99%

Review—Silicene: From Material to Device Applications

Kharadi

Malik

Khanday

et al. 2020

ECS J. Solid State Sci. Technol.

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“…This value is comparable to values reported in existing research. 15 , 41 , 42 The commensurateness of L l and L r determines whether realistic GBs exist for such a combination. As mentioned in the work done by Zhang et al, 35 the mismatch between L l and L r increases formation energy by introducing strain energy.…”

Section: Methodsmentioning

confidence: 99%

Evolutionary Search and Theoretical Study of Silicene Grain Boundaries’ Mechanical Properties

Zhang,

Koneru,

Sankaranarayanan

et al. 2024

J. Phys. Chem. C

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Defects such as grain boundaries (GBs) are almost inevitable during the synthesis process of 2D materials. To take advantage of the fascinating properties of 2D materials, understanding the nature and impact of various GB structures on pristine 2D sheets is crucial. In this work, using an evolutionary algorithm search, we predict a wide variety of silicene GB structures with very different atomic structures compared with those found in graphene or hexagonal boron-nitride. Twenty-one GBs with the lowest energy were validated by density functional theory (DFT), a majority of which were previously unreported to our best knowledge. Based on the diversity of the GB predictions, we found that the formation energy and mechanical properties can be dramatically altered by adatom positions within a GB and certain types of atomic structures, such as four-atom rings. To study the mechanical behavior of these GBs, we apply strain to the GB structures stepwise and use DFT calculations to investigate the mechanical properties of 9 representative structures. It is observed that GB structures based on pentagon-heptagon pairs are likely to have similar or higher in-plane stiffness and strength compared to the zigzag orientation of pristine silicene. However, an adatom located at the hollow site of a heptagon ring can significantly deteriorate the mechanical strength. For all of the structures, the in-plane stiffness and strength were found to decrease with increasing formation energy. For the failure behavior of GB structures, it was found that GB structures based on pentagon-heptagon pairs have failure behavior similar to that of graphene. We also found that the GB structures with atoms positioned outside of the 2D plane tend to experience phase transitions before failure. Utilizing the evolutionary algorithm, we locate diverse silicene GBs and obtain useful information about their mechanical properties.

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“…From a continuum perspective, the elastic properties of a material are determined from the elastic strain energy density, Φ, which is defined as below [14].…”

Section: Mechanical Properties Of Monolayer Sheetsmentioning

confidence: 99%

“…[11][12][13] Silicene is a zero-gap semimetallic material, and the electronic structure of silicene is quite similar to that of graphene. 14,15 Unlike graphene, silicene is not stable as a perfectly planar sheet and has chair-like distortions in the rings that lead to ordered surface ripples and enhance the reactivity with the surfaces of other materials. In silicene, sp 3 hybridization is energetically more favorable, whereas sp 2 hybridization is more stable in graphene due to the smaller ionic radius of carbon.…”

Section: Introductionmentioning

confidence: 99%

Modeling of the interaction between polypropylene and monolayer sheets: a quantum mechanical study

Ahangari

2015

RSC Adv.

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In this paper, we performed quantum mechanical calculations to determine the best monolayer sheet for preparing polypropylene nanocomposites. For this purpose, six types of monolayer sheets were selected (graphene, silicon-carbide monolayers (SiC-m), boron-nitride monolayers (BN-m), aluminum-nitride monolayers (AlN-m), galliumnitride monolayers (GaN-m) and silicene). First, the mechanical properties of the different monolayers were studied; the results indicated that the Young's modulus of graphene is six times greater than that of silicene. Next, the interaction energies between the propylene monomer and monolayer sheets were calculated. The results indicated that among the different monolayer sheets, the Young's modulus of graphene is higher than that of the other materials but that silicene has an eightfold stronger interaction with the propylene monomer. Then, we 2 calculated the interaction energy and equilibrium distance between polypropylene and silicene in nanocomposites with increasing propylene monomer contents on the silicene. Finally, Lennard-Jones parameters (σ and ε) were calculated to model the interaction between polypropylene and silicene with a linear spring.

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Comparative study on the nonlinear properties of bilayer graphene and silicene under tension

Cited by 21 publications

References 33 publications

Review—Silicene: From Material to Device Applications

Review—Silicene: From Material to Device Applications

Evolutionary Search and Theoretical Study of Silicene Grain Boundaries’ Mechanical Properties

Modeling of the interaction between polypropylene and monolayer sheets: a quantum mechanical study

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