Atomistic insights into the anisotropic mechanical properties and role of ripples on the thermal expansion of h-BCN monolayers

Thomas, Siby; Lee, Sang Uck

doi:10.1039/c8ra08076c

Cited by 43 publications

(64 citation statements)

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“…35 The higher stability of configuration (a) was also previously reported on the basis of the computed electronic energy and relative cohesive energy. 34,38 Our cohesive energy calculations yielded a value of À8.38 eV per atom for the BCN unit cell of configuration (a), which is comparable to our calculated value of graphene (À8.9 eV). The reported value for graphene is around À8.1 eV.…”

Section: Computational Detailssupporting

confidence: 82%

“…34 Apart from these features, BCN shows higher directional anisotropy than graphene, suggesting a lower barrier for ion diffusion. 38 Moreover, BCN has a smaller Young's modulus value and higher flexibility than graphene, which justifies its mechanical stability. 38 All of these properties suggest that the BCN monolayer may be a potential electrode material candidate.…”

Section: Introductionmentioning

confidence: 99%

“…38 Moreover, BCN has a smaller Young's modulus value and higher flexibility than graphene, which justifies its mechanical stability. 38 All of these properties suggest that the BCN monolayer may be a potential electrode material candidate.…”

Section: Introductionmentioning

confidence: 99%

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BCN monolayer for high capacity Al-based dual-ion batteries

2020

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Section: Computational Detailssupporting

confidence: 82%

Section: Introductionmentioning

confidence: 99%

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BCN monolayer for high capacity Al-based dual-ion batteries

2020

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“…To analyze the mechanical features, we calculated the linear elastic constants using the energy‐strain method. [ 51–54 ] The computed elastic constants of both pristine and vacancy defect filled Ti 2 C and Ti 2 CT 2 (T = O − , F − ) MXenes are satisfying the relation:

C_{11} C_{12} - C_{12}^{2} > 0

C_{66} > 0

, confirming that the structures are mechanically stable according to the Born–Huang criteria. [ 55,56 ] We also derived the in‐plane Young's moduli along the (100) and (010) directions (YM A and YM B ) using the relation: YM A = ( C 11 2 − C 12 2 )/ C 11 and YM B = ( C 22 2 − C 12 2 )/ C 22 .…”

Section: Resultsmentioning

confidence: 87%

Phosgene Gas Sensing of Ti₂CT₂ (T = F⁻, O⁻, OH⁻) MXenes

Thomas

Zaeem

2021

Advcd Theory and Sims

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The phosgene gas sensing properties of experimentally produced 2D titanium carbide MXenes with surface terminations (Ti2CT2: T = F−, O−, OH−) are studied by first‐principles calculations. The effect of Ti and C vacancy defects, which are frequently created in synthesizing MXenes, on the structural, mechanical, electronic, and gas adsorption properties are studied to analyze the phosgene gas sensing performance of Ti2CT2 MXenes. Pristine and defective Ti2C, Ti2CF2, and Ti2C(OH)2 show metallicity, making them ideal for gas sensing. Ti (C) vacancy defects in Ti2CO2, Ti2CF2, and Ti2C(OH)2 cause an increase (decrease) in work function, resulting in enhanced interaction between the MXene surface and a gas molecule. When a phosgene gas molecule is exposed on the surface of MXenes, only Ti2C(OH)2 shows stable adsorption and charge transfer. An ultra‐low recovery time, the time between adsorption and desorption of a phosgene gas molecule, is achieved for both pristine and defective Ti2C(OH)2 with Ti vacancy. The results elucidate that a Ti2C(OH)2 based sensor has a high potential for efficient reversible phosgene detection.

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“…These considerable anisotropic mechanical behaviors along the two different chiral orientations are very similar to other 2D systems. 22 , 42 , 43 The relative variation of computed stress along the armchair and zigzag directions can be explained using Figure 2 b,c. In the armchair orientation, six stress-conveying bonds are contained in every unit cell, among which four bonds have a comparative angle of 60° with the armchair orientation and the other two are parallel to the armchair orientation (shown in Figure 2 b).…”

Section: Resultsmentioning

confidence: 99%

Temperature- and Defect-Induced Uniaxial Tensile Mechanical Behaviors and the Fracture Mechanism of Two-Dimensional Silicon Germanide

et al. 2021

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Recently, monolayer silicon germanide (SiGe), a newly explored buckled honeycomb configuration of silicon and germanium, is predicted to be a promising nanomaterial for next-generation nanoelectromechanical systems (NEMS) due to its intriguing electronic, optical, and piezoelectric properties. In the NEMS applications, the structure is subjected to uniaxial tensile mechanical loading, and the investigation of the mechanical behaviors is of fundamental importance to ensure structural stability. Here, we systematically explored the uniaxial tensile mechanical properties of 2D-SiGe through molecular dynamics simulations. The effects of temperature ranges from 300 to 1000 K and vacancy defects, for instance, point and bi vacancy, for both armchair and zigzag orientations of 2D-SiGe were investigated. In addition, the influence of system areas and strain rates on the stress–strain performance of 2D-SiGe has also been studied. With the increase in temperature and vacancy concentration, the mechanical properties of 2D-SiGe show decreasing behavior for both orientations and the armchair chirality shows superior mechanical strength to the zigzag direction due to its bonding characteristics. A phase transformation-induced second linearly elastic region was observed at large deformation strain, leading to an anomalous stress–strain behavior in the zigzag direction. At 300 K temperature, we obtained a fracture stress of ∼94.83 GPa and an elastic modulus of ∼388.7 GPa along the armchair direction, which are about ∼3.17 and ∼2.83% higher than the zigzag-oriented fracture strength and elastic modulus. Moreover, because of the strong regularity interruption effect, the point vacancy shows the largest decrease in fracture strength, elastic modulus, and fracture strain compared to the bi vacancy defects for both armchair and zigzag orientations. Area and strain rate investigations reveal that 2D-SiGe is less susceptible to the system area and strain rate. These findings provide a deep insight into controlling the tensile mechanical behavior of 2D-SiGe for its applications in next-generation NEMS and nanodevices.

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Atomistic insights into the anisotropic mechanical properties and role of ripples on the thermal expansion of h-BCN monolayers

Abstract: 2D h-BCN is a novel planar semi-conducting material akin to graphene and h-BN with high thermal mechanical stability suitable for the design of h-BCN-based composite materials.

Cited by 43 publications

References 50 publications

BCN monolayer for high capacity Al-based dual-ion batteries

BCN monolayer for high capacity Al-based dual-ion batteries

Phosgene Gas Sensing of Ti₂CT₂ (T = F⁻, O⁻, OH⁻) MXenes

Temperature- and Defect-Induced Uniaxial Tensile Mechanical Behaviors and the Fracture Mechanism of Two-Dimensional Silicon Germanide

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Atomistic insights into the anisotropic mechanical properties and role of ripples on the thermal expansion of h-BCN monolayers

Abstract: 2D h-BCN is a novel planar semi-conducting material akin to graphene and h-BN with high thermal mechanical stability suitable for the design of h-BCN-based composite materials.

Cited by 43 publications

References 50 publications

BCN monolayer for high capacity Al-based dual-ion batteries

BCN monolayer for high capacity Al-based dual-ion batteries

Phosgene Gas Sensing of Ti2CT2 (T = F−, O−, OH−) MXenes

Temperature- and Defect-Induced Uniaxial Tensile Mechanical Behaviors and the Fracture Mechanism of Two-Dimensional Silicon Germanide

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Phosgene Gas Sensing of Ti₂CT₂ (T = F⁻, O⁻, OH⁻) MXenes