The temperature effect on mechanical properties of silicon carbide sheet based on density functional treatment

Faghihnasiri, Mahdi; Rezvani, Mahyar; Shabani, Mostafa; Firouzian, Amir Hossein

doi:10.1016/j.ssc.2015.11.014

Cited by 11 publications

(3 citation statements)

References 45 publications

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“…These specications excited the curiosity of scientists to produce nanoelectronic devices, especially graphene-based transistors. 3,4 Carbon-based 2D materials also have other applications including e.g. biosensing, [5][6][7] catalysts in fuel cells, 8,9 solar cells, 10,11 energy generation and storage, 12,13 medicine, 14 metal-ion batteries 15,16 and water treatment.…”

Section: Introductionmentioning

confidence: 99%

Hydrogenated Ψ-graphene as an ultraviolet optomechanical sensor

et al. 2020

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Section: Introductionmentioning

confidence: 99%

Hydrogenated Ψ-graphene as an ultraviolet optomechanical sensor

et al. 2020

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“…However, the mechanical failure issue of the current nanoelectromechanical system (NEMS) is a significant challenge to its practical implementations [5]. Nevertheless, 2D-SiC has been implemented in many applications, such as lithium-ion batteries [6], semiconductor devices [7,8], nanoelectronics [9], gas sensors [10], and energy harvesting systems [11].…”

Section: Introductionmentioning

confidence: 99%

Mechanical Behaviors of the Single Crystal Two-Dimensional Silicon Carbide (SiC): A Molecular Dynamics Insight

Tipu Sultan,

Jahirul Islam,

Md. Mehidi Hassan

2023

MJCSM

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This paper focuses on the two-dimensional silicon carbide (2D-SiC), which has an excellent opportunity to be used as an alternative to graphene in nanotechnologies such as in nanoelectronics, nanoelectromechanical systems (NEMS), nano-sensors, nano-energy harvesting devices, and nano-composites due to its unique structural, mechanical, electronic, and thermal properties. Their mechanical properties characterize the stability of the nanodevices. This study performs molecular dynamics (MD) simulation to examine the mechanical properties based on optimized Tersoff potential of the single crystal 2D-SiC at different temperatures, strain rates, point vacancies, and edge cracks. At room temperature (300 K), the obtained elastic modulus and fracture strength are 423 GPa and 68.89 GPa, respectively, along the armchair direction. As the temperature rises from 100 K to 800 K, the fracture stress falls by 21.96% and the fracture strain by 36.90%. An approximate linear reduction in fracture strength is noticed as the temperature rises from 100 K to 800 K. The elastic modulus also falls as the temperature rises but is not significant. Although the elastic modulus is unchanged, the fracture stress increases by 1.84% while the fracture strain increases by 5.84% for a change in strain rate from 0.0001 ps-1 to 0.005 ps-1. The fracture stress and strain are significantly reduced, primarily due to the edge crack, as the concentration of point vacancy grows from 0.1% to 0.6% and the edge crack size increases from 0.5 nm to 1.5 nm. Moreover, anisotropic behavior is also evaluated at 300 K temperature and 0.001 ps-1 strain rate. These findings would offer a deep understanding of the fracture mechanics of 2D-SiC and also help to address the mechanical instability issue with SiC-based nanodevices.

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“…Due to the danger of toxic gases on the health of living organisms, the production and development of toxic sensors and adsorbents are the investigation priorities of researchers [1,2]. The excessive consumption of fossil fuels leads to the production of carbon oxides, such as CO and CO 2 [3].…”

Section: Introductionmentioning

confidence: 99%

CO/CO2 adsorption and sensing on borophene

2020

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In this paper, the absorption of CO and CO 2 molecules on the two-dimensional structure of borophene has been investigated. Theoretical calculations based on density functional theory shows that the absorption energy of CO and CO 2 molecules on borophene are much higher than that of graphene. Also, by lithium decorated borophene, the absorption energy is increased. So, it can be used as a toxic sensor of CO and CO 2 gases. The monolayer borophene and borophene decorated with lithium is still conductive after absorption of CO and CO 2 molecules. Furthermore, the I-V characteristics based on the non-equilibrium Green's function calculations shows that currently, the limited effect occurs beyond 1.4 V and 2 V for the absorption of CO and CO 2 molecules, respectively. Based on our findings, pure borophene can be used as the detector of CO and CO 2 gas molecules, and decorated borophene with lithium can be used as an absorbent of these toxic gases from the environment.

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The temperature effect on mechanical properties of silicon carbide sheet based on density functional treatment

Cited by 11 publications

References 45 publications

Hydrogenated Ψ-graphene as an ultraviolet optomechanical sensor

Hydrogenated Ψ-graphene as an ultraviolet optomechanical sensor

Mechanical Behaviors of the Single Crystal Two-Dimensional Silicon Carbide (SiC): A Molecular Dynamics Insight

CO/CO2 adsorption and sensing on borophene

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