Solar energy harvesting by a PtS<sub>2</sub>/ZrS<sub>2</sub> van der Waals heterostructure

Parmar, Pramod R.; Khengar, S.J.; Mehta, Disha; Sonvane, Yogesh; Thakor, P. B.

doi:10.1039/d3nj01820b

Cited by 19 publications

(5 citation statements)

References 62 publications

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“…So, in our continued study, we have excluded the consideration of AA configuration. The adhesion energy of the remaining configuration has been obtained from expression (2) [20].…”

Section: Structural and Electronic Parametersmentioning

confidence: 99%

“…Creating a vdwHS is an effective method for enhancing the photocatalytic activity of the material [19]. Furthermore, depending on the alignment of bands, they are categorized into three ways: type-I (symmetric), type-II (staggered), and type-III (broken) [20,21]. In comparison with type-II heterojunction photocatalysts, the Z-scheme heterojunctions do not have the necessity for the minimum of conduction (CBM) band and maximum of valance band (VBM) to surpass the redox potential of H 2 O [22].…”

Section: Introductionmentioning

confidence: 99%

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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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“…So, in our continued study, we have excluded the consideration of AA configuration. The adhesion energy of the remaining configuration has been obtained from expression (2) [20].…”

Section: Structural and Electronic Parametersmentioning

confidence: 99%

Section: Introductionmentioning

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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“…If Q T is positive, then the charge is transferred from the gas molecule to the InTe monolayer, and in the case of negative Q T , it is transferred from the InTe monolayer to the gas molecule. Afterward, we also calculated the CDD between the gas molecule and the InTe monolayer using the following expression: normalΔ ρ = ρ InTe / gas − ρ InTe − ρ gas where Δρ, ρ InTe/gas , ρ InTe , andρ gas represent the CDD, the charge density of the gas-absorbed system, the InTe monolayer, and the gas molecule, respectively.…”

Section: Computational Detailsmentioning

confidence: 99%

“…29 Figure 1. Side view of SF 6 decomposition remnants (a−e) HF, H 2 S, SO 2 , SOF 2 , SO 2 F 2 , and other byproducts (f−h) CO, CO 2 , and CF 4 on the InTe monolayer.…”

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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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“…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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Solar energy harvesting by a PtS₂/ZrS₂ van der Waals heterostructure

Abstract: In this study, the photovoltaic performance of van der Waals heterostructure (v-HS) PtS2/ZrS2 has been examined using the density functional theory based on first-principal calculations. Out of six possible configurations...

Cited by 19 publications

References 62 publications

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

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

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

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

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Solar energy harvesting by a PtS2/ZrS2 van der Waals heterostructure

Abstract: In this study, the photovoltaic performance of van der Waals heterostructure (v-HS) PtS2/ZrS2 has been examined using the density functional theory based on first-principal calculations. Out of six possible configurations...

Cited by 19 publications

References 62 publications

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

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

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

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

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Solar energy harvesting by a PtS₂/ZrS₂ van der Waals heterostructure

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

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

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