Electronic, Mechanical, and Dielectric Properties of Two-Dimensional Atomic Layers of Noble Metals

Kapoor, Pooja; Kumar, Jagdish; Kumar, Arun; Kumar, Ashok; Ahluwalia, P. K.

doi:10.1007/s11664-016-4864-z

Cited by 19 publications

(4 citation statements)

References 53 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…But, unlike the results for pristine MLs in ref. 40, the Pt ML is found to be ferromagnetic. All the systems, except AuAg and AuCu, are metallic.…”

Section: Resultsmentioning

confidence: 94%

“…They found the alloyed MLs to be dynamically stable with no imaginary lattice vibration frequencies at high symmetry points of the first Brillouin zone, and predicted the AuAg and AuCu MLs to be semi-conducting and the Pt containing MLs to be ferromagnetic, unlike the pristine MLs, which were metallic and non-magnetic. 40 Recently, Tian and Tiwari 41 have reported that the spin-thermoelectric performance of Pt thin films can be enhanced by alloying these with copper, with a 3-fold higher spin-Seebeck coefficient over a pristine Pt film for the composition Cu 0.4 Pt 0.6 . Additionally, the spin Hall angle is also improved along with a higher resistivity, which makes CuPt films one step ahead of pure Pt for spin to charge conversion in spin thermoelectric devices.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

First principles study of thermoelectric performance in pristine and binary alloyed monolayers of noble metals

Moudgil

Kumar

2022

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…But, unlike the results for pristine MLs in ref. 40, the Pt ML is found to be ferromagnetic. All the systems, except AuAg and AuCu, are metallic.…”

Section: Resultsmentioning

confidence: 94%

Section: Introductionmentioning

confidence: 99%

First principles study of thermoelectric performance in pristine and binary alloyed monolayers of noble metals

Moudgil

Kumar

2022

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…The region up to which it varies linearly is the elastic region, followed by a plastic region, and ultimately the system deforms. The maximum value of strain up to which plasticity is retained provides us the value of the ultimate tensile strain, and the corresponding stress value gives the ultimate tensile strength (UTS) (or simply tensile strength (σ m )) of the system. , We have applied the strain until UTS is not achieved. The UTS along the x - (σ xx m ) and y -direction (σ yy m ) and the corresponding tensile strain (ϵ xx and ϵ yy ) for MX 2 MLs are listed in Table and also shown in Figure .…”

Section: Resultsmentioning

confidence: 99%

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

Self Cite

View full text Add to dashboard Cite

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.

show abstract

“…Mixing of noble metals with earth-abundant metals has improved their properties [28]. Alloyed noble metals have received special attention as a result of their extensive applications in the field of nanotechnology [29,30]. Noteworthy that the alloyed Cu-Au [31], Au-Ag [32] and Cu-Ag [33] metals with much better properties than pristine metals have been synthesized for applications in several fields like electronics, optoelectronics and bio-sensing.…”

Section: Introductionmentioning

confidence: 99%

Investigation of electronic properties of alloyed double metal ring

Merdas

Al-Badry

Hanoon

2019

University of Thi-Qar Journal

View full text Add to dashboard Cite

The present work is a theoretical study of the electronic properties of alloyed double metal ring (ADMR) threaded by magnetic flux. The system that takes into account in the study is consisting of two rings connected parallel, with two different types of atomic sites. This work having; two parts. The first part a calculation of the energy spectrum, persistent current, Drude weight and low-field magnetic susceptibility of ADMR by the tight-binding method. While the second part is a is a computation of electronic properties of the alloyed double metal ring by density functional theory (DFT). The latter part is considered as a simulation of what was studied in the first part. The results, of our proposed work show that the on-site energies for both types of atoms, interring coupling strength and hopping strengths play an important role in controlling the electronic properties.

show abstract

Electronic, Mechanical, and Dielectric Properties of Two-Dimensional Atomic Layers of Noble Metals

Cited by 19 publications

References 53 publications

First principles study of thermoelectric performance in pristine and binary alloyed monolayers of noble metals

First principles study of thermoelectric performance in pristine and binary alloyed monolayers of noble metals

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

Investigation of electronic properties of alloyed double metal ring

Contact Info

Product

Resources

About

Electronic, Mechanical, and Dielectric Properties of Two-Dimensional Atomic Layers of Noble Metals

Cited by 19 publications

References 53 publications

First principles study of thermoelectric performance in pristine and binary alloyed monolayers of noble metals

First principles study of thermoelectric performance in pristine and binary alloyed monolayers of noble metals

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

Investigation of electronic properties of alloyed double metal ring

Contact Info

Product

Resources

About

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