A comparative spin dependent first principle study of monolayer (2D), armchair and zigzag nanoribbon (1D) of chromium disulfide (CrS2)

Devi, Anjna; Kumar, Arun; Singh, Amarjeet; Ahluwalia, P. K.

doi:10.1063/5.0016612

Cited by 13 publications

(4 citation statements)

References 18 publications

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“…Over the past decade, two-dimensional (2D) materials have attracted great research interest due to their novel electronic and mechanical properties − and have been found to be potential candidates for future piezoelectric devices, , flexible electronics, strain sensors and nanoelectro-mechanical devices (NEMD) . The era of 2D materials started with the invention of graphene in 2004. , Graphene has an atomically thin honeycomb structured layer of carbon atoms with sp 2 hybridization, high electron mobility, thermal conductivity, and exceptional mechanical properties. − Motivated by graphene, various other graphene-like 2D nanomaterials, such as the hexagonal-boron nitride, silicene/germanene, , transition-metal dichalcogenides (TMDs), − phosphorene, carbides and nitrides , and many more have been studied extensively.…”

Section: Introductionmentioning

confidence: 99%

“…More than 40 different categories of various TMDs have been explored so far in which CrS 2 , CrSe 2 , MoS 2 , MoSe 2 , WS 2 , and WSe 2 monolayers (MLs) are switched for applications in electronics. 6,24,26,40,41 Also, in past years, researchers have found that onedimensional (1D) nanostructures (i.e nanoribbons, nanotubes, nanoflakes, and nanowires) also show excellent properties due to quantum confinement, low dimensionality, and edge effects. 40,42−44 Hence, confining 2D nanostructures/mono-layers to 1D nanoribbons of MX 2 -layered materials further extends their applications in various fields.…”

Section: ■ Introductionmentioning

confidence: 99%

“…have shown great promise, which leads to development of new technologies. More than 40 different categories of various TMDs have been explored so far in which CrS 2 , CrSe 2 , MoS 2 , MoSe 2 , WS 2 , and WSe 2 monolayers (MLs) are switched for applications in electronics. ,,,, …”

Section: Introductionmentioning

confidence: 99%

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Electronic Band Gap Tuning and Calculations of Mechanical Strength and Deformation Potential by Applying Uniaxial Strain on MX₂ (M = Cr, Mo, W and X = S, Se) Monolayers and Nanoribbons

Devi

Kumar

Thakur³

et al. 2022

ACS Omega

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Two-dimensional (2D) transition-metal dichalcogenides (TMDs) are new crystalline materials with exotic electronic, mechanical, and optical properties. Due to their inherent exceptional mechanical strength, these 2D materials provide us the best platform for strain engineering. In this study, we have performed first-principles calculations to study the effect of uniaxial strains on the electronic, magnetic, and mechanical properties of transition-metal dichalcogenides (TMDs) MX2 (where M = Cr, Mo, W and X = S, Se), monolayers (2D), and armchair and zigzag nanoribbons (1D). For the mechanical strength, we determined the tensile strength (σ) and Young’s modulus (Y) and observed that σ and Y are higher in monolayers (most in WS2ML) as compared to nanoribbons where monolayers resist tension up to 25–28% strain while nanoribbons (armchair and zigzag) can be only up to 5–10%. Deformation potential (Δ p ) in the linear regime near the equilibrium position(ϵ < 2%) has also been calculated, and its effect on monolayers is observed less as compared to nanoribbons. In addition, unstrained nonmagnetic monolayers are direct band gap semiconductors (D) which changed to indirect band gap semiconductors (I) with the application of strain. Ferromagnetic states of metallic zigzag nanoribbons (including up spin channel of 7-CrS2NR and 7-CrSe2NR) are greatly affected by strain and show half-metal-like behavior in different strain range. The magnetic moment (μ) that is predominantly observed in zigzag nanoribbons is 2 times higher than that of other nanoribbons. This magnetism in nanoribbons is mostly caused by transition-metal atoms (M = Cr, Mo, W). Thus, our study suggests that strain engineering is the best approach to modify or control the structural, electronic, magnetic, and mechanical properties of the TMD monolayer and nanoribbons which, therefore, open their potential applications in spintronics, photovoltaic cells, and tunneling field-effect transistors.

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Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

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Electronic Band Gap Tuning and Calculations of Mechanical Strength and Deformation Potential by Applying Uniaxial Strain on MX₂ (M = Cr, Mo, W and X = S, Se) Monolayers and Nanoribbons

Devi

Kumar

Thakur³

et al. 2022

ACS Omega

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“…Similarly, strain engineering has been implemented in the CrS 2 to modify the electronic, mechanical anisotropy, and piezoelectric behavior [20]. Moreover, reducing the dimension from 2D to 1D nanoribbon the electronic and magnetic behavior of CrS 2 changes significantly [21]. In addition, the thermal and mechanical properties of Cr-based TMDs are promising materials when they are engineered in heterostructure form [10].…”

Section: Introductionmentioning

confidence: 99%

Structural deformation and mechanical response of CrS2, CrSe2 and Janus CrSSe

Sharma

Paudel

Adhikari

et al. 2021

Preprint

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In the framework of density functional theory (DFT), we investigate the structural deformation, and mechanical behavior of the Janus CrSSe, which has out-of-plane structural asymmetry, with conventional transition metal dichalcogenides (TMDs) CrS2 and CrSe2 . The Janus CrSSe could be a potential candidate for machinable optoelectronic and piezoelectric applications. We predict that these compounds are chemically, mechanically, and dynamically stable with the covalent bond between the TM(Cr) and chalcogen(X=S, Se) atoms. Due to the influence of tensile strain, the Cr-X bond length of each monolayers increases, and the thickness decreases. Interestingly, the in-plane stiffness, shear and layer moduli, Poisson’s ratio, ultimate bi/uni-axial stress of Janus CrSSe are in between the values of CrS2 and CrSe2 monolayers. Similar to TMDs, the orientation-dependent in-plane stiffness and Poisson’s ratio demonstrate the isotropic behavior in Janus CrSSe. Furthermore, it can sustain a larger value of uni/bi-axial tensile strain with the critical strain equivalent to CrX2 monolayers. By applying higher-order strain, we have also found average elastic-plastic behavior as expected. These findings demonstrate that the Janus CrSSe monolayer is a mechanically stable and ductile compound that maintains the hybrid behavior.

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Strain-induced electronic, optical and thermoelectric properties of SiC-CrX2(X = S, Se) heterostructures

Khan,

Fatima,

Alsalhi

et al. 2024

Appl. Phys. A

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A comparative spin dependent first principle study of monolayer (2D), armchair and zigzag nanoribbon (1D) of chromium disulfide (CrS2)

Cited by 13 publications

References 18 publications

Electronic Band Gap Tuning and Calculations of Mechanical Strength and Deformation Potential by Applying Uniaxial Strain on MX₂ (M = Cr, Mo, W and X = S, Se) Monolayers and Nanoribbons

Electronic Band Gap Tuning and Calculations of Mechanical Strength and Deformation Potential by Applying Uniaxial Strain on MX₂ (M = Cr, Mo, W and X = S, Se) Monolayers and Nanoribbons

Structural deformation and mechanical response of CrS2, CrSe2 and Janus CrSSe

Strain-induced electronic, optical and thermoelectric properties of SiC-CrX2(X = S, Se) heterostructures

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A comparative spin dependent first principle study of monolayer (2D), armchair and zigzag nanoribbon (1D) of chromium disulfide (CrS2)

Cited by 13 publications

References 18 publications

Electronic Band Gap Tuning and Calculations of Mechanical Strength and Deformation Potential by Applying Uniaxial Strain on MX2 (M = Cr, Mo, W and X = S, Se) Monolayers and Nanoribbons

Electronic Band Gap Tuning and Calculations of Mechanical Strength and Deformation Potential by Applying Uniaxial Strain on MX2 (M = Cr, Mo, W and X = S, Se) Monolayers and Nanoribbons

Structural deformation and mechanical response of CrS2, CrSe2 and Janus CrSSe

Strain-induced electronic, optical and thermoelectric properties of SiC-CrX2(X = S, Se) heterostructures

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Electronic Band Gap Tuning and Calculations of Mechanical Strength and Deformation Potential by Applying Uniaxial Strain on MX₂ (M = Cr, Mo, W and X = S, Se) Monolayers and Nanoribbons

Electronic Band Gap Tuning and Calculations of Mechanical Strength and Deformation Potential by Applying Uniaxial Strain on MX₂ (M = Cr, Mo, W and X = S, Se) Monolayers and Nanoribbons