Strain dependent structural and electronic properties of two-dimensional janus In2SeTe monolayer

Khengar, S.J.; Parmar, Preeti; Thakor, P. B.

doi:10.1016/j.matpr.2022.07.121

Cited by 15 publications

(7 citation statements)

References 18 publications

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“…The ε 2 ( ω ) signifies the interband transition and absorption. 69–71 In all three configurations, vdwHS-AA, vdwHS-AB, and vdwHS-AB1, the peaks observed at 1.35 eV, 1.90 eV, and 2.70 eV in E || X of the imaginary part of the dielectric constant are due to the interband transition between VB and CB. The ML PtSe 2 shows absorption in the visible region only and ML GaSe shows absorption in only the UV region.…”

Section: Resultsmentioning

confidence: 95%

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Enhanced photocatalytic performance of a stable type–II PtSe₂/GaSe van der Waals heterostructure

Parmar,

Khengar,

Sonvane

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 95%

“…The e 2 (o) signifies the interband transition and absorption. [69][70][71] In all three configurations, vdwHS-AA, vdwHS-AB, and vdwHS-AB1, the peaks observed at 1. 35 visible and UV regions of the EM spectrum, which is desirable for the design of optoelectronic devices.…”

Section: Optical Propertiesmentioning

confidence: 96%

Enhanced photocatalytic performance of a stable type–II PtSe₂/GaSe van der Waals heterostructure

Parmar,

Khengar,

Sonvane

et al. 2023

Phys. Chem. Chem. Phys.

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“…Here 8×8×1 and 17×17×1 Monkhorst-Pack k-meshes were used in the self-consistent field and non-self-consistent field calculation. To avoid interaction between the layer of Janus material 20 Å vacuum was applied in the z-direction [17]. For the calculation of optical properties, norm-conserving pseudo-potentials [18] were used.…”

Section: Computational Detailmentioning

confidence: 99%

An ab initio Study of Structural, Electronic and Optical Properties of Janus AlInS₂ homo-bilayer

Khengar

Parmar

Thakor

2023

J. Phys.: Conf. Ser.

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By using the first principle calculations, the structural, electronic and optical properties of Janus AlInS2 Bilayer have been calculated. The Janus AlInS2 shows a honey-comb stable structure with semiconducting behaviour having indirect bandgap. The bilayer is found to be energetically favourable. The density of states (DOS) is calculated for Janus AlInS2 Bilayer. It shows absorptions in the visible and ultraviolet regions where prominent peaks of absorption coefficient is found in ultraviolet region of order 105 cm−1. The Janus AlInS2 Bilayer has a high static refractive Index. From the results, it is concluded that Janus AlInS2 Bilayer has a potential application in optoelectronic devices such as coating material to increase reflectivity.

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“…MInTe 2 has a hexagonal crystal structure with a space group of P6m2. Here the pristine structure of monolayers was thoroughly studied then one M (In) atom was replaced with other group-III members Ga, Al respectively [31]. Therefore, a total of five systems in which three pristine and two ternary compound structures were studied in this presented work.…”

Section: Structure and Stabilitymentioning

confidence: 99%

A computational study of 2D group-III ternary chalcogenide monolayer compounds MNTe₂ (M, N = In, Ga, Al)

Khengar

Parmar

Modi

et al. 2023

J. Phys.: Condens. Matter

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First principle calculations of novel 2D group-III ternary chalcogenide monolayer (G3TCM) compounds have been carried out using density functional theory. The 2D hexagonal structure has a honeycomb-like appearance from both the top and bottom views. Both pristine and G3TCM compounds are energetically favourable and have been found to be dynamically stable via phonon calculations. The ab-initio molecular dynamics (AIMD) calculations show the thermodynamical stability of the G3TCM compounds. The G3TCM compounds exhibit semiconductor behaviour with a decreased indirect bandgap compared to the pristine monolayers. Chalcogen atoms contribute mainly to the valence bands, while Group-III atoms have a major contribution to the conduction band. A red shift has been observed in the absorption of light, mainly in the visible and ultraviolet regions, and the refractive index is increased compared to the pristine material. Both pristine and G3TCM compounds have been found to be more active in the ultraviolet region, and low reflection has been observed. In the 6-8 eV range of the ultraviolet region, zero reflection and the highest absorption are observed. The monolayer has shown potential applications in optoelectronics devices as an ultraviolet and visible light detector, absorber, coating material, and more. The band alignment of the 2D G3TCM monolayer is calculated to observe its photo-catalyst behaviour.

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Strain dependent structural and electronic properties of two-dimensional janus In2SeTe monolayer

Cited by 15 publications

References 18 publications

Enhanced photocatalytic performance of a stable type–II PtSe₂/GaSe van der Waals heterostructure

Enhanced photocatalytic performance of a stable type–II PtSe₂/GaSe van der Waals heterostructure

An ab initio Study of Structural, Electronic and Optical Properties of Janus AlInS₂ homo-bilayer

A computational study of 2D group-III ternary chalcogenide monolayer compounds MNTe₂ (M, N = In, Ga, Al)

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Strain dependent structural and electronic properties of two-dimensional janus In2SeTe monolayer

Cited by 15 publications

References 18 publications

Enhanced photocatalytic performance of a stable type–II PtSe2/GaSe van der Waals heterostructure

Enhanced photocatalytic performance of a stable type–II PtSe2/GaSe van der Waals heterostructure

An ab initio Study of Structural, Electronic and Optical Properties of Janus AlInS2 homo-bilayer

A computational study of 2D group-III ternary chalcogenide monolayer compounds MNTe2 (M, N = In, Ga, Al)

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Product

Resources

About

Enhanced photocatalytic performance of a stable type–II PtSe₂/GaSe van der Waals heterostructure

Enhanced photocatalytic performance of a stable type–II PtSe₂/GaSe van der Waals heterostructure

An ab initio Study of Structural, Electronic and Optical Properties of Janus AlInS₂ homo-bilayer

A computational study of 2D group-III ternary chalcogenide monolayer compounds MNTe₂ (M, N = In, Ga, Al)