4.6 Article

Enhanced Photocatalytic Activity of Two-Dimensional Polar Monolayer SiTe for Water-Splitting via Strain Engineering

Related references

Note: Only part of the references are listed.
Article Materials Science, Multidisciplinary

Polarization Electric Field in 2D Polar Monolayer Silicon Monochalcogenides SiX (X = S, Se) as Potential Photocatalysts for Water Splitting

Di Gu et al.

Summary: The structural, electronic, polarization electric field, optical, and photocatalytic properties of 2D polar monolayer silicon monochalcogenide SiX (X = S, Se) are studied using first-principles calculations. The results show that the polarization electric field induced by a noncentrosymmetric structure can effectively separate photogenerated carriers. The 2D polar monolayer SiX (X = S, Se) with high absorption coefficients and suitable band alignment is a potential catalyst for photocatalytic water splitting.

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS (2023)

Article Physics, Applied

A direct Z-scheme MoSi2N4/BlueP vdW heterostructure for photocatalytic overall water splitting

Chen Xuefeng et al.

Summary: Through first-principle calculations, a MoSi2N4/BlueP heterostructure is designed and investigated, which exhibits the characteristics of direct Z-scheme vdW heterostructure, favorable for the spatial separation of photogenerated carriers and retains a strong redox capacity. The heterostructure has a stronger light absorption from the visible to ultraviolet region compared to two monolayer materials. The solar to hydrogen conversion efficiency is over three-fold and four-fold as great as that of pristine MoSi2N4 and BlueP monolayers, respectively.

JOURNAL OF PHYSICS D-APPLIED PHYSICS (2022)

Article Nanoscience & Nanotechnology

First principles study of Janus WSeTe monolayer and its application in photocatalytic water splitting

Pooja Jamdagni et al.

Summary: Using density functional theory, we investigated the photocatalytic properties of Janus WSeTe monolayer for solar water splitting. The monolayer demonstrated thermodynamic stability, suitable bandgap, low excitons binding energy, and high hole mobility. The results showed that the oxygen evolution reaction occurred spontaneously without sacrificial reagents, while the overpotential of the hydrogen evolution reaction could be partially overcome under solar light irradiation. Additionally, the intrinsic electric field induced by the symmetry breaking along the perpendicular direction of the monolayer suppressed electron-hole recombination and contributed to a solar-to-hydrogen efficiency of approximately 19%.

NANOTECHNOLOGY (2022)

Article Chemistry, Physical

An ab initio study of two-dimensional anisotropic monolayers ScXY (X = S and Se; Y = Cl and Br) for photocatalytic water splitting applications with high carrier mobilities

Fei-Yang Xu et al.

Summary: In this study, newly modeled ScXY monolayers were thoroughly investigated using first-principles calculations. The results show that these monolayers exhibit mechanical, dynamic, and thermal stability. The ScSeCl and ScSeBr monolayers are particularly promising as photocatalysts and photoelectronic materials due to their favorable band structures and carrier mobilities.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

Article Chemistry, Physical

Type-II CdS/PtSSe heterostructures used as highly efficient water-splitting photocatalysts

Guangzhao Wang et al.

Summary: The design of two-dimensional heterostructures is an effective way to modify the properties of 2D materials. In this study, CdS/PtSSe heterostructures were investigated for their photocatalytic activity using first-principles calculations. The results showed that the small lattice mismatches and negative interface formation energies made the CdS/PtSSe heterostructures feasible, with small bandgaps allowing them to efficiently absorb visible light. The stacking configurations had little effect on the electronic structures, but the contact sides could switch between type-I and type-II heterostructures. The type-II CdS/PtSSe heterostructures promoted the separation of photogenerated carriers, while the band edges fulfilled the thermodynamic requirements for photocatalytic water-splitting, achieving solar-to-hydrogen efficiencies of up to 37.5%.

APPLIED SURFACE SCIENCE (2022)

Article Chemistry, Physical

Janus Aluminum Oxysulfide Al2OS: A promising 2D direct semiconductor photocatalyst with strong visible light harvesting

Zakaryae Haman et al.

Summary: This study proposes the potential application of two-dimensional Janus aluminum oxysulfide (Al2OS) as an efficient photocatalyst material for solar light-driven water dissociation. The Janus Al2OS exhibits desirable bandgap and strong visible light absorption, making it suitable for hydrogen production. The calculated Gibbs free-energy and reaction coordinate indicate that Janus Al2OS fulfills the fundamental requirements for an efficient photocatalyst under visible light, providing new guidance for hydrogen production via water splitting.

APPLIED SURFACE SCIENCE (2022)

Article Chemistry, Physical

Enhanced water splitting photocatalyst enabled by two-dimensional GaP/GaAs van der Waals heterostructure

Meiqiu Xie et al.

Summary: In this study, a newly designed 2D GaP/GaAs van der Waals heterostructure-based photocatalyst was developed for efficient water splitting. The GaP/GaAs vdW heterostructure exhibited tunable electronic properties, high optical absorption, and intrinsic electric field, enabling spontaneous generation of electron-hole separators. The constructed devices showed high thermodynamic stability and demonstrated potential for achieving high efficiency water-splitting photocatalyst.

APPLIED SURFACE SCIENCE (2022)

Article Chemistry, Physical

Two-dimensional semiconducting Ag2X (X = S, Se) with Janus-induced built-in electric fields and moderate band edges for overall water splitting

Han Liu et al.

Summary: The introduction of two-dimensional photocatalysts for solar water splitting has attracted significant attention recently, due to their larger surface areas and shorter pathways for charge carriers compared to bulk counterparts. In this study, monolayers of Ag2S, Ag2Se, SAg4Se, SAg4Te, SeAg4Te and their heterostructures are proposed as promising overall-water-splitting photocatalysts based on first-principles calculations. These monolayers and their heterostructures possess direct band gaps and moderate band edges for overall water splitting, as well as built-in electric fields that can improve photocatalytic efficiency by suppressing electron-hole recombination.

APPLIED SURFACE SCIENCE (2022)

Article Chemistry, Physical

Two-dimensional CdO/PtSSe heterojunctions used for Z-scheme photocatalytic water-splitting

Guangzhao Wang et al.

Summary: This study investigates the photocatalytic properties of CdO/PtSSe heterojunctions (HJs) and confirms the proper band alignments and built-in electric field, thereby supporting a high-efficiency Z-scheme photocatalytic mechanism. The findings suggest that CdO/SPtSe and CdO/SePtS HJs are promising water-splitting photocatalysts.

APPLIED SURFACE SCIENCE (2022)

Article Chemistry, Multidisciplinary

Two-dimensional blue-phase CX (X = S, Se) monolayers with high carrier mobility and tunable photocatalytic water splitting capability

Shengcai Li et al.

Summary: In this study, blue-phase monolayer carbon monochalcogenides (CX, X = S, Se) were systematically studied as photocatalysts for water splitting. It was found that these materials exhibit good stability, moderate band gaps, high carrier mobility, and large intrinsic dipole, making them promising candidates for efficient photocatalysis.

CHINESE CHEMICAL LETTERS (2021)

Article Materials Science, Multidisciplinary

Structural, electronic, optical, thermoelectric and photocatalytic properties of SiS/MXenes van der Waals heterostructures

Aqsa Abid et al.

Summary: This study focuses on the structural, electronic, optical, thermoelectric, and photocatalytic properties of SiS, Ti2CO2, Zr2CO2, Hf2CO2 monolayers and their corresponding van der Waals heterostructures. The materials and their heterostructures are found to be dynamically stable, with all unstrained heterostructures showing indirect band gap semiconductors except SiS-Ti2CO2. The SiS-Zr2CO2/SiS-Hf2CO2 heterostructures exhibit type-I/type-II band alignment, making them highly suitable for various electronic and optoelectronic devices.

MATERIALS TODAY COMMUNICATIONS (2021)

Article Computer Science, Interdisciplinary Applications

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

Vei Wang et al.

Summary: VASPKIT is a command-line program that provides a robust and user-friendly interface for high-throughput analysis of material properties. It consists of pre-and post-processing modules, can run on different platforms, and offers rich functionalities and a user-friendly interface.

COMPUTER PHYSICS COMMUNICATIONS (2021)

Article Nanoscience & Nanotechnology

Novel 2D B2S3 as a metal-free photocatalyst for water splitting

Xiaoteng Li et al.

Summary: Metal-free semiconductors like B2S3 show promise as photocatalysts for hydrogen production, with tunable bandgaps and excellent electronic properties for efficient water splitting.

NANOTECHNOLOGY (2021)

Article Materials Science, Multidisciplinary

DFT computation of two-dimensional CdO/GaS van der Waals heterostructure: Tunable absorption spectra for water splitting application

Hongyuan Zhao et al.

Summary: The CdO/GaS heterostructure is found to be a semiconductor with a direct band gap under mechanical strain, which is suitable for photocatalysis applications. The photocatalytic performance of the CdO/GaS heterostructure can be significantly improved by applying biaxial strain.

VACUUM (2021)

Article Chemistry, Physical

Photocatalytic activity of co-doped Janus monolayer MoSSe for solar water splitting: A computational investigation

Fei Zhao et al.

Summary: This study explores the potential of enhancing the catalytic activity of MoSSe monolayer through co-doping (N+F), with calculated results showing improved thermodynamic stability and reduced band gaps, highlighting potential applications in water splitting.

APPLIED SURFACE SCIENCE (2021)

Article Nanoscience & Nanotechnology

Constructing van der Waals Heterogeneous Photocatalysts Based on Atomically Thin Carbon Nitride Sheets and Graphdiyne for Highly Efficient Photocatalytic Conversion of CO2 into CO

Yong Wang et al.

Summary: The introduction of metal-free graphdiyne (GDY) in carbon nitride sheets (CNs) to form atomically thin 2D/2D van der Waals heterostructures significantly improves the efficiency of photocatalytic CO2 reduction.

ACS APPLIED MATERIALS & INTERFACES (2021)

Article Chemistry, Physical

High solar-to-hydrogen efficiency in Arsenene/GaX (X = S, Se) van der Waals heterostructure for photocatalytic water splitting

Jianping Li et al.

Summary: Using two-dimensional materials as photocatalysts for water splitting has shown great potential for green energy. The study on the Arsenene/GaX heterostructure demonstrates stable type-II band structure for efficient water splitting reaction at pH 0, with promising charge separation capabilities.

JOURNAL OF ALLOYS AND COMPOUNDS (2021)

Article Physics, Applied

Optical and electronic properties of SiTex (x=1, 2) from first-principles

Romakanta Bhattarai et al.

Summary: The optical and electronic properties of alpha-SiTe, beta-SiTe, and RX-SiTe2 were investigated using density functional theory and perturbation theory methods. The compounds showed high static dielectric constants and large dielectric functions in the optical regime, making them potential candidates for light absorbents.

JOURNAL OF APPLIED PHYSICS (2021)

Article Chemistry, Physical

Strained MoSi2N4 Monolayers with Excellent Solar Energy Absorption and Carrier Transport Properties

Chao-chao Jian et al.

Summary: The 2D MoSi2N4 material shows high optical absorption efficiency, especially in the visible region. Tensile strain significantly increases the lifetime and mean free path of photogenerated carriers, leading to excellent optoelectronic properties.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Multidisciplinary Sciences

Photocatalytic solar hydrogen production from water on a 100-m2 scale

Hiroshi Nishiyama et al.

Summary: Hydrogen, as an energy carrier, can be obtained through photocatalysis and electrolysis, making it a carbon-neutral energy source. While photocatalytic water splitting efficiency is low, large-scale safe production and collection of hydrogen is feasible. The essential next steps for economic viability and practical use are reactor and process optimization to reduce costs and improve efficiency and stability.

NATURE (2021)

Article Chemistry, Physical

Mechanical, electronic and optical properties of a novel B2P6 monolayer: ultrahigh carrier mobility and strong optical absorption

Kai Ren et al.

Summary: In this study, the mechanical, electronic, and optical properties of a B2P6 monolayer were systematically investigated using first-principles calculations. The anisotropic nature and ultra-high electron mobility of B2P6 were highlighted, along with its potential for transforming from an indirect to direct band gap under biaxial tensile strain. Additionally, the decreased band gap and enhanced visible light absorption make B2P6 promising for applications in photocatalytic and photovoltaic devices.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Chemistry, Multidisciplinary

Two-dimensional polarized MoTe2/GeS heterojunction with an intrinsic electric field for photocatalytic water-splitting

Di Gu et al.

Summary: The 2D polarized MoTe2/GeS van der Waals heterostructure, with dipole-induced and interface-induced electric fields, exhibits excellent photocatalytic performance parameters, making it a potential high-efficient photocatalyst for water-splitting.

RSC ADVANCES (2021)

Article Chemistry, Physical

Janus PtXO (X = S, Se) monolayers: the visible light driven water splitting photocatalysts with high carrier mobilities

Haonan Shen et al.

Summary: Using first-principles calculations, two new Janus photocatalysts PtXO (X = S, Se) were predicted, which exhibit stable structures, suitable band edge positions, and efficient separation of photogenerated electrons/holes, making them promising candidates for photocatalytic water splitting.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Design of a noble-metal-free direct Z-scheme photocatalyst for overall water splitting based on a SnC/SnSSe van der Waals heterostructure

Xinxin Jiang et al.

Summary: The study introduces a direct Z-scheme photocatalyst based on Janus vdWH, which improves the solar-to-hydrogen conversion efficiency and is environmentally friendly and cost-effective.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Chemistry, Multidisciplinary

First-principles study of the electronic structures and optical and photocatalytic performances of van der Waals heterostructures of SiS, P and SiC monolayers

Qaisar Alam et al.

Summary: By using (hybrid) first-principles calculations, the stability and semiconductor properties of SiS, P, and SiC van der Waals (vdW) heterostructures have been investigated. These structures exhibit high stability, indirect type-II bandgap semiconducting behavior, and promising potential for applications in optical absorption behavior.

RSC ADVANCES (2021)

Article Chemistry, Multidisciplinary

Surface Polarity-Induced Spatial Charge Separation Boosts Photocatalytic Overall Water Splitting on GaN Nanorod Arrays

Zheng Li et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

Article Materials Science, Multidisciplinary

Highly Efficient Polarized GeS/MoSe2 van der Waals Heterostructure for Water Splitting from Ultraviolet to Near-Infrared Light

Di Gu et al.

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS (2020)

Article Chemistry, Multidisciplinary

Tunable Photocatalytic Water Splitting by the Ferroelectric Switch in a 2D AgBiP2Se6 Monolayer

Lin Ju et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Review Chemistry, Multidisciplinary

The Role of Polarization in Photocatalysis

Fang Chen et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

Article Materials Science, Multidisciplinary

Strain Enhanced Visible-Ultraviolet Absorption of Blue Phosphorene/MoX2 (X=S,Se) Heterolayers

Di Gu et al.

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS (2019)

Article Materials Science, Multidisciplinary

Two-dimensional silicon chalcogenides with high carrier mobility for photocatalytic water splitting

Yun-Lai Zhu et al.

JOURNAL OF MATERIALS SCIENCE (2019)

Article Materials Science, Multidisciplinary

Role of intrinsic dipole on photocatalytic water splitting for Janus MoSSe/nitrides heterostructure: A first-principles study

Wenjin Yin et al.

PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL (2019)

Article Chemistry, Physical

Two- dimensional Janus PtSSe for photocatalytic water splitting under the visible or infrared light

Rui Peng et al.

JOURNAL OF MATERIALS CHEMISTRY A (2019)

Review Chemistry, Multidisciplinary

Recent developments in heterogeneous photocatalysts for solar-driven overall water splitting

Zheng Wang et al.

CHEMICAL SOCIETY REVIEWS (2019)

Article Chemistry, Physical

Photoexcitation Dynamics in Janus-MoSSe/WSe2 Heterobilayers: Ab Initio Time-Domain Study

Yan Liang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Chemistry, Physical

Single-layer ZnMN2 (M = Si, Ge, Sn) zinc nitrides as promising photocatalysts

Yujie Bai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Article Physics, Multidisciplinary

Intrinsic Two-Dimensional Ferroelectricity with Dipole Locking

Jun Xiao et al.

PHYSICAL REVIEW LETTERS (2018)

Article Chemistry, Multidisciplinary

Out-of-Plane Piezoelectricity and Ferroelectricity in Layered α-In2Se3 Nanoflakes

Yu Zhou et al.

NANO LETTERS (2017)

Article Multidisciplinary Sciences

Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials

Wenjun Ding et al.

NATURE COMMUNICATIONS (2017)

Review Chemistry, Physical

Review of two-dimensional materials for photocatalytic water splitting from a theoretical perspective

Yunguo Li et al.

CATALYSIS SCIENCE & TECHNOLOGY (2017)

Article Chemistry, Physical

MXene: a promising photocatalyst for water splitting

Zhonglu Guo et al.

JOURNAL OF MATERIALS CHEMISTRY A (2016)

Article Materials Science, Multidisciplinary

Direct band gaps in group IV-VI monolayer materials: Binary counterparts of phosphorene

C. Kamal et al.

PHYSICAL REVIEW B (2016)

Review Chemistry, Multidisciplinary

Earth-abundant cocatalysts for semiconductor-based photocatalytic water splitting

Jingrun Ran et al.

CHEMICAL SOCIETY REVIEWS (2014)

Article Chemistry, Physical

Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting

Houlong L. Zhuang et al.

CHEMISTRY OF MATERIALS (2013)

Article Materials Science, Multidisciplinary

Van der Waals density functionals applied to solids

Jiri Klimes et al.

PHYSICAL REVIEW B (2011)

Review Chemistry, Multidisciplinary

Hydrogen production by molecular photocatalysis

Arthur J. Esswein et al.

CHEMICAL REVIEWS (2007)

Article Chemistry, Multidisciplinary

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

Article Chemistry, Physical

Screened hybrid density functionals applied to solids -: art. no. 154709

J Paier et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Origin of the overpotential for oxygen reduction at a fuel-cell cathode

JK Norskov et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)