Density Functional Theory Study on the Mechanical Properties and Interlayer Interactions of Multi-layer Graphene: Carbonic, Silicon-Carbide and Silicene Graphene-like Structures

Ahangari, Morteza Ghorbanzadeh; Salmankhani, Azam; Imani, A.; Shahab, Navid; Mashhadzadeh, Amin Hamed

doi:10.1007/s12633-018-9885-1

Cited by 37 publications

(10 citation statements)

References 52 publications

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“…At this stage, first, we optimized the geometrical parameters of pristine graphene based on the DFT calculation. From the observed results, we found that the length of the C-C bond of graphene in the optimized situation is about 1.42 Å, which corresponds best to the previous DFT calculations [ [59][60][61] and is also identical to the well-known length of the C-C bond in the graphite structure [62].…”

Section: Adsorption Of H 2 S On Pristine and Ni-decorated Graphene Nanosheetssupporting

confidence: 86%

New Insights into H2S Adsorption on Graphene and Graphene-Like Structures: A Comparative DFT Study

Salmankhani¹,

Karami

Mashhadzadeh

et al. 2020

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The efficient removal of pollutants from different environments has been one of the great challenges for scientists in recent years. However, the understanding of the mechanisms underlying this phenomenon is still the subject of passionate debates, mainly due to the lack of experimental tools capable of detecting events at the atomic scale. Herein, a comparative theoretical study was carried out to capture the adsorption of H2S on metal oxide surfaces such as zinc oxide (ZnO) and beryllium oxide (BeO), as well as graphene and Ni-decorated graphene. A simulation based on density-functional theory (DFT) was carried out by adopting General Gradient Approximation (GGA) under the Perdew–Burke–Ernzerhof (PBE) function. The calculations quantified H2S adsorption on the considered metal oxide sheets as well as on the non-decorated graphene having a physical nature. In contrast, H2S adsorbed on Ni-decorated graphene sheet gave an adsorption energy of −1.64 eV due to the interaction of S and Ni atoms through the formation of a covalent bond, proof of chemisorption. It seems that the graphene sheet decorated with Ni atoms is a more suitable adsorbent for H2S molecules than BeO, ZnO, or non-decorated graphene, providing a theoretical basis for future studies.

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Section: Adsorption Of H 2 S On Pristine and Ni-decorated Graphene Nanosheetssupporting

confidence: 86%

New Insights into H2S Adsorption on Graphene and Graphene-Like Structures: A Comparative DFT Study

Salmankhani¹,

Karami

Mashhadzadeh

et al. 2020

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“…We use AB stacking order in BG, 47,48 as shown in Figure 1a, because this kind of stacking order is more energy stable. 49 The interlayer distance of BG is 3.40 Å 3 , as shown in Figure 1a. The area of each layer of graphene is 80 Å × 80 Å.…”

Section: ■ Introductionmentioning

confidence: 92%

“…The length of bonds between two carbon atoms (C–C bond) is 1.42 Å, and the bond angle is 120°, as shown in Figure b. We use AB stacking order in BG, , as shown in Figure a, because this kind of stacking order is more energy stable . The interlayer distance of BG is 3.40 Å 3 , as shown in Figure a.…”

Section: Model Potentials and Simulation Parametersmentioning

confidence: 99%

Effect of Oxygen Plasma Treatment on the Structure and Mechanical Properties of Bilayer Graphene Studied by Molecular Dynamics Simulation

2021

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Bilayer graphene (BG) may achieve better optoelectronic and sensing applications after modification due to its direct induced band gap and better plasma processing stability. Defect engineering based on oxygen plasma treatment has been proved to be an effective method to achieve the modification of graphene. Understanding the formation and evolution of graphene defects, which cannot be observed directly by the experiment, can help achieve more precise and controllable modification of graphene. Here, we investigate the effect of oxygen plasma treatment on the structure and mechanical properties of BG by molecular dynamics simulations. We report two mechanisms of BG destruction by oxygen plasma: direct sputtering and cascade sputtering. When the defects are mainly sp3 defects, we report that the elastic modulus is strongly related to oxygen density, and it decreases by only about 16% at low oxygen density (3.92 × 1021 atoms·cm–3). In contrast, the mechanical properties of BG decrease more significantly when vacancy defects are predominant. Based on the formation and evolution of sp3 defects and vacancy defects, we establish the relationship between defect types and the mechanical properties of BG. This study makes it possible to precisely control the graphene structure for optoelectronic and sensing applications.

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“…Multiscale simulations for 2D materials have been studied in different length scales, including atomic, molecular, and device-level modeling. , Mashhadzadeh et al − analyzed the mechanical properties of various nanomaterials based on molecular dynamics (MD) simulations. They also used a multiscale finite element model to study the tensile modulus of graphene-reinforced polypropylene nanocomposites and compare the results with experimental tensile tests.…”

Section: Introductionmentioning

confidence: 99%

Effects of Defect and Temperature on the Mechanical Performance of WS₂: A Multiscale Analysis

Tang

Cui

et al. 2021

J. Phys. Chem. C

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This paper analyzes the mechanical properties of tungsten disulfide (WS 2 ) by means of multiscale simulation, including density functional theory (DFT), molecular dynamic (MD) analysis, and finite element analysis (FEA). We first conducted MD analysis to calculate the mechanical properties (i.e., Young's modulus and critical stress) of WS 2 . The influence of different defect types (i.e., point defects and line defects) on the mechanical properties are discussed. The results reveal that WS 2 has a high Young's modulus and high critical stress. Next, the effects of defect density and temperature on the mechanical properties of the material were analyzed. The results show that a lower defect density results in improved performance and a higher temperature results in better ductility, which indicate that WS 2 can potentially be a strain sensor. Based on this result, FEA was employed to analyze the WS 2 stress sensor and then fabricate and analyze the device for benchmarking. It is found that the FEA model proposed in this work can be used for further optimization of the device. According to the DFT results, a narrower band gap WS 2 is found with the existence of defects and the applied strain. The proposed multiscale simulation method can effectively analyze the mechanical properties of WS 2 and optimize the design. Moreover, this method can be extended to other 2D/nanomaterials, providing a reference for a rapid and effective systematic design from the nanoscale to macroscale.

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Density Functional Theory Study on the Mechanical Properties and Interlayer Interactions of Multi-layer Graphene: Carbonic, Silicon-Carbide and Silicene Graphene-like Structures

Cited by 37 publications

References 52 publications

New Insights into H2S Adsorption on Graphene and Graphene-Like Structures: A Comparative DFT Study

New Insights into H2S Adsorption on Graphene and Graphene-Like Structures: A Comparative DFT Study

Effect of Oxygen Plasma Treatment on the Structure and Mechanical Properties of Bilayer Graphene Studied by Molecular Dynamics Simulation

Effects of Defect and Temperature on the Mechanical Performance of WS₂: A Multiscale Analysis

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Density Functional Theory Study on the Mechanical Properties and Interlayer Interactions of Multi-layer Graphene: Carbonic, Silicon-Carbide and Silicene Graphene-like Structures

Cited by 37 publications

References 52 publications

New Insights into H2S Adsorption on Graphene and Graphene-Like Structures: A Comparative DFT Study

New Insights into H2S Adsorption on Graphene and Graphene-Like Structures: A Comparative DFT Study

Effect of Oxygen Plasma Treatment on the Structure and Mechanical Properties of Bilayer Graphene Studied by Molecular Dynamics Simulation

Effects of Defect and Temperature on the Mechanical Performance of WS2: A Multiscale Analysis

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Effects of Defect and Temperature on the Mechanical Performance of WS₂: A Multiscale Analysis