Impact of Strain on Electronic and Optical Properties of MgClBr Monolayer: First-principle Calculation

Naik, Yashasvi; Mehta, Disha; Parmar, P.R.; Thakor, P.B.

doi:10.1016/j.comptc.2023.114278

Cited by 11 publications

(4 citation statements)

References 49 publications

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“…Further study demonstrates that the band gap reduction can be achieved by forming Janus structure MgFCl to widen the working energy region when this 2D material is integrated in optoelectronic devices [34]. Similarly, Janus MgClBr monolayer has been predicted by Naik et al [35], whose electronic and optical properties exhibit a strong dependence on the external strain. Previously, Cansu et al [36] have investigated ultra-thin crystal structure SrCl 2 , which is suggested as promising 2D candidate for CO 2 and H 2 O sensing.…”

Section: Introductionmentioning

confidence: 57%

Inducing d ⁰ magnetism in new SrCl₂ monolayer towards spintronic applications

On,

Ponce-Pérez,

et al. 2024

Phys. Scr.

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Magnetism engineering in two-dimensional (2D) materials has been widely explored to make new spintronic materials. In this work, the doping (with alkali metals at Sr sublattice and with chalcogen atoms at Cl sublattice) method are proposed to induce signiﬁcant d0 magnetism in the non-magnetic SrCl2 monolayer. This 2D material is an indirect gap insulator with large band gap of 4.97(6.25) eV as obtained by PBE(HSE06) functional, exhibiting ionic character that is generated by the charge transfer from Sr atom to Cl atoms. The monolayer is signiﬁcantly magnetized by doping with alkali metals, where a total magnetic moments between 0.90 and 1.00 µB are obtained. Herein, Cl atoms closest to the doping site make main contribution to the system magnetism. Interestingly, the doped systems exhibit half-metallic behavior that is generated by semiconductor spin-up state and metallic spin-down state. On the other hand, the diluted magnetic semiconductor nature emerges in SrCl2 monolayer as a result of doping with chalcogen atoms. In these cases, total magnetic moment of 1.00 µBis obtained, where magnetic properties are produced mainly by chalcogen impurities and Cl atoms below them. The electronic and magnetic properties of the doped systems are regulated mainly by the outermost p orbital of Cl and chalcogen atoms, and Sr-4d orbital that form mainly the conduction band. Upon further increasing the doping level of K and O atoms, the half-metallic or magnetic semiconductor natures are preserved. Results presented in this work may introduce new prospective 2D spintronic candidates for spintronic applications, which are derived from a non-magnetic SrCl2 monolayer via doping with d0 atoms.

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Section: Introductionmentioning

confidence: 57%

Inducing d ⁰ magnetism in new SrCl₂ monolayer towards spintronic applications

On,

Ponce-Pérez,

et al. 2024

Phys. Scr.

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“…We have also performed ab initio molecular dynamics (AIMD) [40] calculation to check the thermal stability of the monolayers and vdW hetero bilayer at room temperature (T = 300 K). Here in figure 3 (figure SD3), the AIMD calculations of monolayer GeI 2 , InTe and stackings AA-II, AB-I, AB-II have been shown.…”

Section: Structure and Stabilitymentioning

confidence: 99%

A study of 2D GeI₂/InTe van der Waals hetero bilayer as a photocatalyst material

Khengar,

Parmar,

Modi

et al. 2023

Nanotechnology

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The computational study of the van der Waals hetero (vdW) bilayer GeI2/InTe has been carried out in present study. The isolated monolayer GeI2 and InTe have been studied first and the results were compared to the previous studies. The possible stackings are considered after the vdW interaction correction is applied in the structure relaxation. The vdW hetero bilayer stability has been checked from the phonon dispersion and ab initio Molecular Dynamics calculations. The charge transfer from InTe to GeI2 monolayer. Type-II indirect band gap (1.98, 2.01 eV) is verified by the projected band structure and band alignment calculations. The vdW hetero bilayer is a superior photocatalyst for the pH value up to pH = 0 to 11. The optical properties are calculated from the complex dielectric constant. The absorption coefficient shows the enhance absorption of light in the visible and ultraviolet regions. The vdW hetero bilayer has shown low reflectivity (37%) and a high refractive index (2.80) in the visible region. The enhanced optical properties have shown its possible applications in optoelectronic devices.

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“…Since then, two dimensional (2D) materials are under increasing interest from material scientists due to their exceptional properties. They are showcasing novel properties for their applications in the field of strain engineering and photovoltaic applications [2][3][4]. Combining one type of 2D with the other under different schema gives rise to the van der Waal hetrostructures, which are another * Author to whom any correspondence should be addressed.…”

Section: Introductionmentioning

confidence: 99%

Superconductivity in monolayer Janus titanium-sulfur hydride (TiSH) at ambient pressure

Munib ul Hassan Noor ul Taqi,

Pinsook

2024

J. Phys.: Condens. Matter

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Janus two dimensional (2D) materials are new and novel materials. As they break out-of-plane symmetry, they possess several fascinating properties which can be applied in catalytic reactions and opto-electronics. Recent synthesis of MoSH and the prediction of phonon-mediated superconductivity have opened a new way to investigate the properties of hydrogenated Janus materials [1-3]. In this work, we performed the density functional theory (DFT) calculations to demonstrate that titanium sulfur hydride (TiSH) is dynamically stable and becomes phonon-mediated superconductor with the superconducting critical temperature, Tc = 9.24 K with the corresponding value of electron-phonon coupling constant, λ = 0.71, in the weak interaction limits, under ambient conditions. Eliashberg spectral function α^2 F(ω) was well converged for dense grid of q1×q2×q3 = 12×12×1 and nk1×nk2×nk3 = 140×140×1. The effect of smearing broadening was also considered for determining well converged value of Tc and λ. Fig. 5 (b) shows that after smearing broadening of 0.02 Ry, λ shows convergent values, and subsequent changes are as low as less that 5% of the peak value. Overall, our findings predicted a new member in the 2D Janus hydride family with possible applications in 2D nanomaterials and superconducting devices applications.

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Impact of Strain on Electronic and Optical Properties of MgClBr Monolayer: First-principle Calculation

Cited by 11 publications

References 49 publications

Inducing d ⁰ magnetism in new SrCl₂ monolayer towards spintronic applications

Inducing d ⁰ magnetism in new SrCl₂ monolayer towards spintronic applications

A study of 2D GeI₂/InTe van der Waals hetero bilayer as a photocatalyst material

Superconductivity in monolayer Janus titanium-sulfur hydride (TiSH) at ambient pressure

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Impact of Strain on Electronic and Optical Properties of MgClBr Monolayer: First-principle Calculation

Cited by 11 publications

References 49 publications

Inducing d 0 magnetism in new SrCl2 monolayer towards spintronic applications

Inducing d 0 magnetism in new SrCl2 monolayer towards spintronic applications

A study of 2D GeI2/InTe van der Waals hetero bilayer as a photocatalyst material

Superconductivity in monolayer Janus titanium-sulfur hydride (TiSH) at ambient pressure

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Product

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Inducing d ⁰ magnetism in new SrCl₂ monolayer towards spintronic applications

Inducing d ⁰ magnetism in new SrCl₂ monolayer towards spintronic applications

A study of 2D GeI₂/InTe van der Waals hetero bilayer as a photocatalyst material