A study of 2D GeI<sub>2</sub>/InTe van der Waals hetero bilayer as a photocatalyst material

Khengar, S J; Parmar, P R; Modi, Nidhi; Thakor, P B

doi:10.1088/1361-6528/ad143c

Cited by 9 publications

(3 citation statements)

References 51 publications

(44 reference statements)

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“…The InTe monolayer has shown both thermal and kinematic stability. 30,31 After constructing the 3 × 3 supercell of the monolayer, we put one gas molecule of the decomposition remnants of the SF 6 above the monolayer. We considered three possible sites for the initial position of the gas molecule, which are the Te site, the In site, and the hollow site.…”

Section: Resultsmentioning

confidence: 99%

Adsorption Analysis of SF₆ Decomposition Remnants on a 2D Doped InTe Monolayer: A DFT Approach

Khengar,

Mahida,

Patel

et al. 2024

ACS Appl. Nano Mater.

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In SF 6 -submerged gas-insulated switchgear that is one of the major components of power-generating systems, it became necessary that it function properly. As time passes, SF 6 is decomposed to gas like HF, H 2 S, SO 2 , SOF 2 , and SO 2 F 2 . These decomposed remnants and other byproducts CO, CO 2 , and CF 4 need to be detected for the proper function of the power system. The decomposed remnants and other byproducts are sensed via the InTe and doped InTe-F monolayers using density functional theory in this work. The physisorption-type gas sensing is observed by pristine and doped InTe monolayers. The adsorption analysis and electronic properties are calculated. The charge localization and redistribution are calculated by using the electron localization function and charge density difference. The selectivity of the InTe monolayer is understood by the work function. The detection limit of the InTe monolayer is verified by calculating the recovery time. Thus, all of the analyses suggest its potential application in gas-insulated switchgear (GIS).

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Section: Resultsmentioning

confidence: 99%

Adsorption Analysis of SF₆ Decomposition Remnants on a 2D Doped InTe Monolayer: A DFT Approach

Khengar,

Mahida,

Patel

et al. 2024

ACS Appl. Nano Mater.

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“…Furthermore, to explore the segregation and transfer of charges at the GaAlS 2 /HfS 2 interface, an examination of the CDD (charge density difference) is performed. The formula (4) [47,48] has been accounted to define the CDD of GaAlS 2 /HfS 2 vdwHS.…”

Section: Structural and Electronic Parametersmentioning

confidence: 99%

Optoelectronic and photocatalytic behaviour of a type-II GaAlS₂/HfS₂ heterostructure: ab initio study

Mehta,

Naik,

Modi

et al. 2024

Nanotechnology

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Theoretical examination based on first principle computation has been conducted for van der Waals heterostructure (vdwHS) GaAlS2/HfS2 including structural, optoelectronic and photocatalytic characteristics. From the adhesion energy calculation, the AB configuration of GaAlS2/HfS2 vdwHS is the most stable. A type-II GaAlS2/HfS2 vdwHS is a dynamically and thermally stable structure. The band edge position, projected band, and projected charge densities verify the type-II alignment of GaAlS2/HfS2 vdwHS. For GaAlS2/HfS2, GaAlS2 is acting as a donor and HfS2 is acting as an acceptor ensured by the charge density difference plot. The electron localized function validates the weak van der Waals interaction between GaAlS2 and HfS2. The GaAlS2/HfS2 vdwHS possess an indirect bandgap of 1.54 eV with notable absorption in the visible range. The findings assure that the GaAlS2/HfS2 vdwHS is an efficient photocatalyst for pH 4 to 8. The band alignment of GaAlS2/HfS2 is suitable for z-scheme charge transfer. The strain influenced band edge suggests that the GaAlS2/HfS2 vdwHS remains photocatalytic for strain -4% to +6% in both cases of uniaxial and biaxial strains.

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“…very interesting field of study in 2D regime. Recent first principles investigations of PtSe 2 /GaSe, PtS 2 /ZrS 2 , and GeI2/InTe heterostructures conclude them as potential candidate in photocatalytic and solar cell applications [5][6][7]. Apart from this, inorganic 2D group, like Mxene also have shown potential in applications in 2D format.…”

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

Cited by 9 publications

References 51 publications

Adsorption Analysis of SF₆ Decomposition Remnants on a 2D Doped InTe Monolayer: A DFT Approach

Adsorption Analysis of SF₆ Decomposition Remnants on a 2D Doped InTe Monolayer: A DFT Approach

Optoelectronic and photocatalytic behaviour of a type-II GaAlS₂/HfS₂ heterostructure: ab initio study

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

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

Cited by 9 publications

References 51 publications

Adsorption Analysis of SF6 Decomposition Remnants on a 2D Doped InTe Monolayer: A DFT Approach

Adsorption Analysis of SF6 Decomposition Remnants on a 2D Doped InTe Monolayer: A DFT Approach

Optoelectronic and photocatalytic behaviour of a type-II GaAlS2/HfS2 heterostructure: ab initio study

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

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

Adsorption Analysis of SF₆ Decomposition Remnants on a 2D Doped InTe Monolayer: A DFT Approach

Adsorption Analysis of SF₆ Decomposition Remnants on a 2D Doped InTe Monolayer: A DFT Approach

Optoelectronic and photocatalytic behaviour of a type-II GaAlS₂/HfS₂ heterostructure: ab initio study