Z-Scheme photocatalytic solar-energy-to-hydrogen conversion driven by the HfS<sub>2</sub>/SiSe heterostructure

Zhang, Chunfang; Yang, Chuan‐Lu; Wang, Meishan; Ma, Xiano-Guang

doi:10.1039/d1tc05781b

Cited by 38 publications

(15 citation statements)

References 61 publications

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“…Te energy comparison indicates that case A is the most stable layout for the heterostructure. To further examine the energy stability, the formation energy (E f ) was calculated by using the following formula [37][38][39]:…”

Section: Te Geometric Structure and Stability Of Ctf/as Vdwhsmentioning

confidence: 99%

Theoretical Study on the Electronic Properties of Two-Dimensional Covalent Triazine Frameworks/As van der Waals Heterostructures

Zhu¹,

Hao²,

Pan³

et al. 2023

Advances in Condensed Matter Physics

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The manuscript substantiates the structural and electronic properties of covalent triazine frameworks (CTF)/As van der Waals heterostructures (vdWh) employing the standard first-principles calculation method. The numerical results designate that the CTF/As vdWh has robust crystal structures, a type-II band alignment (BA), and an indirect bandgap of 1.44 eV. The calculated results demonstrate that the strain could lead to interesting indirect-direct semiconductor transitions, while the external electric field could give rise to type-II to type-I BA and semiconductor-metal transitions. The underlined outcomes present the workability of CTF/As vdWhs in unprecedented high-performance optoelectronic equipment.

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Section: Te Geometric Structure and Stability Of Ctf/as Vdwhsmentioning

confidence: 99%

Theoretical Study on the Electronic Properties of Two-Dimensional Covalent Triazine Frameworks/As van der Waals Heterostructures

Zhu¹,

Hao²,

Pan³

et al. 2023

Advances in Condensed Matter Physics

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“…As shown in Table 1, η STH can attain ∼24% under −2% strain and slightly drops as strain increases to −4% but is nonetheless superior to those measured for HfS 2 /SiSe (9.6%), MoSe 2 /SnSe 2 (10.5%), and WSe 2 /SnSe 2 (9.5%). 54,55 Note that the STH efficiency of the heterostructure surpasses the 10% commercially viable threshold value and the traditional theoretical efficiency cap of 18%, rendering it commercially viable and fairly prospective for photocatalytic water splitting on a global scale. Since the CBM of strained SiP/PtS 2 just straddles the reduction potential slightly, further calculations on the variation of Gibbs free energy (ΔG) for the better performing −2% strained system were carried out to verify the thermodynamic viability of HER in the heterostructure.…”

Section: Optical Response and Photocatalytic Studymentioning

confidence: 99%

Strain-Induced SiP–PtS₂ Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion

et al. 2023

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Earth-abundant silicon-, phosphorus-, and sulfur-related compounds are crucial for optoelectronic application. Specifically, experimentally proven monolayer SiP has attracted a great deal of attention in above listed field owing to its unique properties but is plagued with challenges such as photocorrosion and poor charge separation. Moreover, theoretical understanding on the relationship of the interface and photocatalytic activity in SiP-based chemicals is not well understood. In this work, hybrid functional first-principles calculations were used to explore the photocatalytic hydrogen evolution activity of SiP–PtS2 heterostructure. Further examination of phonon, ab initio molecular dynamics (AIMD), and elastic property simulations confirms its dynamical stability. Its computed band gap of 1.59 eV is suitable for maximizing solar energy conversion efficiency, with noticeable strong absorption coefficients of 105 cm–1 order across visible–ultraviolet domains, asymmetric decent carrier mobility (∼103 cm2 V–1 s–1), and low exciton binding energy (0.56 eV). Differences in charge density and Bader and Mulliken population analyses reveal that charge flows from the SiP to the PtS2 layers, performing the dual functions of segregating photoinduced charge carriers and increasing their lifetimes. The relative band alignment of the monolayers promotes a spatial separation of the charges. An important feature of this heterostructure is that the band edges cross the water redox potential at pH of 0 upon −2% of compressive biaxial straining, with ΔG for hydrogen evolution reaction (HER) barrier lower than −0.2 eV. The quadratic relationship between biaxial strain and atomic energy indicates that both the system and strains are elastic. Redox thermodynamic analysis predicts facile hydrogen production on the heterostructure. In particular, the calculated maximum solar power conversion efficiency (PCE) and solar-to-hydrogen (STH) efficiency can reach 22.9 and 23.8%, respectively.

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“…In recent years, the international community has exhibited an increased focus on clean energy, particularly hydrogen energy [20][21][22][23][24]. However, the production and storage of hydrogen energy represent significant technical bottlenecks that hinder its large-scale application.…”

Section: Introductionmentioning

confidence: 99%

Reaction mechanism between Ge_n (n = 2–5) clusters and single water molecule based on density functional theory

Tang

Shi

Song

et al. 2023

Int J of Quantum Chemistry

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The ground state structures of Gen (n = 2–5) clusters and their adsorption energy values with single water molecule were calculated using density functional theory. We also investigated the reaction pathways between Gen (n = 2–5) clusters and single water molecule. Based on molecular orbital and natural population analysis (NPA) figures, it was found that the O atom in H2O binds to the Gen (n = 2–5) clusters to form GenO (n = 2–5) and releases hydrogen. Notably, the Ge2 cluster exhibited the most efficient interaction with single water molecule based on the comparison of the energy values during the reaction of hydrogen generation. Furthermore, NPA and density of states analyses indicate that the Ge atoms in the products did not reach their highest oxidation state, suggesting that GenO (n = 2–5) may continue to react with more water molecules to generate hydrogen. Our results provide a deeper understanding of the chemical reaction properties.

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Z-Scheme photocatalytic solar-energy-to-hydrogen conversion driven by the HfS₂/SiSe heterostructure

Abstract: The feasibility and conversion efficiency of the photocatalytic solar-energy-to-hydrogen with direct Z-scheme driven by the HfS2/SiSe heterostructure are investigated by employing the first-principles hybrid functional theory. Nine configurations consisting of...

Cited by 38 publications

References 61 publications

Theoretical Study on the Electronic Properties of Two-Dimensional Covalent Triazine Frameworks/As van der Waals Heterostructures

Theoretical Study on the Electronic Properties of Two-Dimensional Covalent Triazine Frameworks/As van der Waals Heterostructures

Strain-Induced SiP–PtS₂ Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion

Reaction mechanism between Ge_n (n = 2–5) clusters and single water molecule based on density functional theory

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Z-Scheme photocatalytic solar-energy-to-hydrogen conversion driven by the HfS2/SiSe heterostructure

Abstract: The feasibility and conversion efficiency of the photocatalytic solar-energy-to-hydrogen with direct Z-scheme driven by the HfS2/SiSe heterostructure are investigated by employing the first-principles hybrid functional theory. Nine configurations consisting of...

Cited by 38 publications

References 61 publications

Theoretical Study on the Electronic Properties of Two-Dimensional Covalent Triazine Frameworks/As van der Waals Heterostructures

Theoretical Study on the Electronic Properties of Two-Dimensional Covalent Triazine Frameworks/As van der Waals Heterostructures

Strain-Induced SiP–PtS2 Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion

Reaction mechanism between Gen (n = 2–5) clusters and single water molecule based on density functional theory

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Product

Resources

About

Z-Scheme photocatalytic solar-energy-to-hydrogen conversion driven by the HfS₂/SiSe heterostructure

Strain-Induced SiP–PtS₂ Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion

Reaction mechanism between Ge_n (n = 2–5) clusters and single water molecule based on density functional theory