Enhanced photocatalytic performance of a stable type–II PtSe<sub>2</sub>/GaSe van der Waals heterostructure

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

doi:10.1039/d3cp01338c

Cited by 14 publications

(4 citation statements)

References 72 publications

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“…The monolayers GaAlS 2 and HfS 2 are hexagonal and exhibit lattice parameters of 3.60 Å and 3.63 Å respectively. The expression (1) is utilized to derive lattice mismatch [21].…”

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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“…The monolayers GaAlS 2 and HfS 2 are hexagonal and exhibit lattice parameters of 3.60 Å and 3.63 Å respectively. The expression (1) is utilized to derive lattice mismatch [21].…”

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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“…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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“…[45] Interestingly, with the transition of PtSe 2 from bulk to monomolecular layer, the strong interlayer coupling makes PtSe 2 transition from semi-metal to semiconductor. PtSe 2 monomer has strong photoresponse, good stability and high electron mobility, and its excellent properties after constructing reasonable heterostructures with GaSe, [46] CdO, [47] SnC, [48] hBN, [49] etc., have been widely studied.…”

Section: Introductionmentioning

confidence: 99%

Two‐Dimensional Sc₂CCl₂/XSe₂(X=Mo, Pt) van der Waals Heterojunctions: Promising Photocatalytic Hydrogen Evolution Materials

Zeng,

Xu,

Xiong

et al. 2024

ChemPhysChem

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This paper presents a study on two newly constructed two‐dimensional van der Waals heterojunctions, Sc2CCl2/MoSe2 and Sc2CCl2/PtSe2, using density‐functional theory. The study includes a systematic investigation of their geometrical structure, electronic properties, and optical properties. The results indicate that both heterojunctions are thermodynamically, kinetically, and mechanically stable. Additionally, Bader charge analysis reveals that both heterojunctions exhibit typical type II band properties. However, the band gap of the Sc2CCl2/MoSe2 heterojunction is only 1.18 eV, which is insufficient to completely cross the reduction and oxidation (REDOX) potential of 1.23 eV, whereas the band gap of Sc2CCl2/PtSe2 heterojunction is 1.49 eV, which is theoretically capable for water decomposition. The subsequent calculation of the Sc2CCl2/PtSe2 heterojunction demonstrate excellent hole carrier mobility and high efficiency light absorption in the visible light range, facilitating the separation of photogenerated electrons and holes. More importantly, Sc2CCl2/PtSe2 vdW type II heterojunction can achieve full water decomposition from pH 1 to pH 4, and its thermodynamic feasibility is confirmed by Gibbs free energy results. The aim of this study is to develop materials and analyses that will result in optoelectronic devices that are more efficient, stable, and sustainable.

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

Abstract: In this investigation, the structural, electronic, and optical properties of two-dimensional van der waals heterostructure (vdwHS) PtSe2/GaSe with three different configurations have been studied using the density functional theory with...

Cited by 14 publications

References 72 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

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

Two‐Dimensional Sc₂CCl₂/XSe₂(X=Mo, Pt) van der Waals Heterojunctions: Promising Photocatalytic Hydrogen Evolution Materials

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

Abstract: In this investigation, the structural, electronic, and optical properties of two-dimensional van der waals heterostructure (vdwHS) PtSe2/GaSe with three different configurations have been studied using the density functional theory with...

Cited by 14 publications

References 72 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

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

Two‐Dimensional Sc2CCl2/XSe2(X=Mo, Pt) van der Waals Heterojunctions: Promising Photocatalytic Hydrogen Evolution Materials

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Enhanced photocatalytic performance of a stable type–II PtSe₂/GaSe 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

Two‐Dimensional Sc₂CCl₂/XSe₂(X=Mo, Pt) van der Waals Heterojunctions: Promising Photocatalytic Hydrogen Evolution Materials