☆ 4.7 Article

First principles calculations investigation of optoelectronic properties and photocatalytic CO2 reduction of (MoSi2N4)5-n/(MoSiGeN4)n in-plane heterostructures

RESULTS IN PHYSICS (2022)

Related references

Note: Only part of the references are listed.

Review Physics, Applied

2D materials and heterostructures for photocatalytic water-splitting: a theoretical perspective

Guangzhao Wang et al.

Summary: This review summarizes the recent developments of 2D materials and heterostructures for photocatalytic water-splitting applications from a theoretical perspective. The design strategies of 2D materials and heterostructures for water-splitting, as well as the methods to evaluate hydrogen and oxygen evolution reactions and solar-to-hydrogen efficiency, are discussed.

JOURNAL OF PHYSICS D-APPLIED PHYSICS (2022)

Add to Collection

Article Chemistry, Physical

Ab-initio-driven prediction of puckered penta-like PdPSeX (X=O, S, Te) Janus monolayers: Study on the electronic, optical, mechanical and photocatalytic properties

A. Bafekry et al.

Summary: A systematic investigation of puckered penta-like PdPSeX Janus monolayers reveals their stable structure and good performance in light absorption and photocatalytic water splitting, providing valuable insights for further experimental and theoretical studies.

APPLIED SURFACE SCIENCE (2022)

Add to Collection

Article Chemistry, Physical

Experiment and DFT study on the photocatalytic properties of La-doped Bi2WO6 nanoplate-like materials

Jing Ning et al.

Summary: The La3+-doped Bi2WO6 nanoplate-like photocatalyst showed significantly higher degradation rate constant for RhB and wider band gap compared to pure Bi2WO6. Density functional theory (DFT) was used to study the band structure, density of states, and differential charge density, while DFT and experimental investigations were used to explore the photocatalytic mechanism of La3+-doped Bi2WO6.

APPLIED SURFACE SCIENCE (2022)

Add to Collection

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)

Add to Collection

Article Chemistry, Physical

Gas (CO and NO) adsorption and sensing based on transition metals functionalized Janus MoSSe

Pengfei Wu et al.

Summary: The study showed that transition metals functionalized MoSSe can be used for CO and NO gas sensing, with different metals affecting the magnetic properties of the system. Adsorption of CO and NO can regulate the band structures of the systems.

APPLIED SURFACE SCIENCE (2021)

Add to Collection

Article Physics, Applied

MoSi2N4 single-layer: a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties

A. Bafekry et al.

Summary: The MoSi2N4 monolayer exhibits stability, similar work function to phosphorene and MoS2, an indirect semiconductor structure, and slightly larger-than-unity figure of merit for thermoelectric performance at high temperatures. Optically, the first absorption peak is in the visible range, making it promising for advanced optoelectronic nanodevices.

JOURNAL OF PHYSICS D-APPLIED PHYSICS (2021)

Add to Collection

Article Chemistry, Physical

Tunable valley polarization, magnetic anisotropy and dipole moment for layered Janus 2H-VSSe with intrinsic room temperature ferromagnetism

Lixin Wang et al.

Summary: The effects of strain, interlayer coupling, and electric field on the properties of layered Janus 2H-VSSe were systematically investigated, revealing stable ferromagnetic ground states and tunable properties such as valley polarization and magnetocrystalline anisotropy. The material shows intrinsic ferromagnetism and robust valley-contrasting physics, making it promising for applications in spin-valleytronics, optoelectronics, and piezoelectric sensor technology.

JOURNAL OF ALLOYS AND COMPOUNDS (2021)

Add to Collection

Article Chemistry, Multidisciplinary

First-principles calculations to investigate the electronic and optical properties of (MoS2)4-n/(MoSSe)n lateral heterostructure

Nsajigwa Mwankemwa et al.

Summary: By employing first-principles calculations, the electronic properties, work function, and optical properties of the lateral heterostructure formed by combining MoS2 and Janus MoSSe have been investigated. The study reveals that the width of Janus MoSSe affects the band gaps and charge distribution, leading to adjustable work function and built-in electric field, bringing new properties and potential applications.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2021)

Add to Collection

Article Nanoscience & Nanotechnology

Tuning the electronic properties of MoSi2N4 by molecular doping: A first principles investigation

Zhen Cui et al.

Summary: The study demonstrates that the electronic properties of MoSi2N4 can be effectively tuned by organic molecule doping, enhancing its performance in nanoelectronic devices.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2021)

Add to Collection

Article Chemistry, Physical

Pd4S3Se3, Pd4S3Te3, and Pd4Se3Te3: Candidate Two-Dimensional Janus Materials for Photocatalytic Water Splitting

Yi Luo et al.

Summary: The anisotropic Janus materials Pd4S3Se3, Pd4S3Te3, and Pd4Se3Te3 exhibit stability, high carrier mobilities, and efficient photocatalytic water splitting capabilities. Their large intrinsic electric fields facilitate carrier migration, leading to enhanced carrier utilization and solar-to-hydrogen efficiency. These materials also show potential for catalyzing hydrogen and oxygen evolution reactions in various applications including electronics, optoelectronics, and photocatalytic water splitting.

CHEMISTRY OF MATERIALS (2021)

Add to Collection

Article Physics, Condensed Matter

Electronic, magnetism and optical properties of transition metals adsorbed puckered arsenene

Zhen Cui et al.

Summary: The study investigates the optical, magnetic, and electronic properties of 16 transition metal adsorbed puckered arsenene systems, revealing diverse behaviors such as magnetic semiconductors and metals. The adsorption of transition metals results in lower work function and enhanced absorption spectrum in the puckered arsenene systems, indicating potential applications in field emission, spin electronics, and photocatalysis nanodevices.

SUPERLATTICES AND MICROSTRUCTURES (2021)

Add to Collection

Article Nanoscience & Nanotechnology

Novel Two-Dimensional Janus MoSiGeN4 and WSiGeN4 as Highly Efficient Photocatalysts for Spontaneous Overall Water Splitting

Yadong Yu et al.

Summary: This study explores novel Janus structures based on the two-dimensional material MoSi2N4, which exhibit excellent stability and potential in photocatalytic applications. By constructing Janus structures, the separation of photoexcited electrons and holes is enhanced, altering the band alignment and providing driving force for water redox reactions. Surface N vacancy effectively reduces energy demand, allowing for a self-sustained catalytic process under light conditions.

ACS APPLIED MATERIALS & INTERFACES (2021)

Add to Collection

Article Chemistry, Multidisciplinary

First-Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine-Learning Interatomic Potentials

Bohayra Mortazavi et al.

Summary: This study introduces the concept of first-principles multiscale modeling of mechanical properties and demonstrates the crucial role of machine learning interatomic potentials in achieving this goal. By investigating the mechanical/failure response, MLIPs can conveniently evaluate the mechanical properties of graphene/borophene coplanar heterostructures at room temperature.

ADVANCED MATERIALS (2021)

Add to Collection

Article Physics, Applied

Tuning optical and electronic properties of 2D ZnI2/CdS heterostructure by biaxial strains for optical nanodevices: A first-principles study

Mohammed Jassim Abdulameer et al.

Summary: The structural and optoelectronic properties of a ZnI2/CdS vdW heterostructure under biaxial strain were studied using density functional theory. The heterostructure was found to be dynamically and thermally stable, exhibiting type-II band alignment and a transition from indirect to direct bandgap with increasing compressive strain. The optical properties were improved under strain, with absorption coefficient reaching 10(5) cm(-1) and an expansion of absorption capacity observed. This study provides insights for enhancing optical efficiency in photocatalytic and photovoltaic devices.

JOURNAL OF APPLIED PHYSICS (2021)

Add to Collection

Article Chemistry, Physical

Linear Relationship between the Dielectric Constant and Band Gap in Low-Dimensional Mixed-Halide Perovskites

Yujing Dong et al.

Summary: This study systematically investigates the relationship between dielectric constant and band gap of mixed-halide perovskite materials, revealing that dimensions and halide composition have different impacts on their properties. By controlling dimensions, the band bowing of perovskites can be significantly influenced, while a positive linear correlation between dielectric constant and 1/E-g(2) is observed, providing valuable insights into the optoelectronic performance of perovskite materials.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Add to Collection

Article Nanoscience & Nanotechnology

Efficient Ohmic contacts and built-in atomic sublayer protection in MoSi2N4 and WSi2N4 monolayers

Qianqian Wang et al.

Summary: MoSi2N4 and WSi2N4 monolayers show suppressed Fermi level pinning and tunable Schottky barrier height, with exceptional SBH slope parameter and efficient Ohmic contacts, making them promising for high-performance and energy-efficient 2D semiconductor devices.

NPJ 2D MATERIALS AND APPLICATIONS (2021)

Add to Collection

Article Multidisciplinary Sciences

A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene

Yi Luo et al.

Summary: The newly synthesized biphenylene carbon allotrope shows high stability, remarkable mechanical performance, and improved electronic properties, making it a promising material for potential applications in fields such as chemical catalysis.

SCIENTIFIC REPORTS (2021)

Add to Collection

Article Materials Science, Multidisciplinary

Predicted septuple-atomic-layer Janus MSiGeN4 (M = Mo and W) monolayers with Rashba spin splitting and high electron carrier mobilities

San-Dong Guo et al.

Summary: Janus two-dimensional (2D) materials with unique properties have been predicted and experimentally verified in a new 2D MA(2)Z(4) family. The predicted MSiGeN4 (M = Mo and W) monolayers exhibit stability and interesting properties, enriching the field of 2D materials research.

JOURNAL OF MATERIALS CHEMISTRY C (2021)

Add to Collection

Article Energy & Fuels

Mechanism of Electrocatalytically Active Precious Metal (Ni, Pd, Pt, and Ru) Complexes in the Graphene Basal Plane for ORR Applications in Novel Fuel Cells

Weibin Zhang et al.

ENERGY & FUELS (2020)

Add to Collection

Article Chemistry, Physical

Facile synthesis of novel Mn-doped Bi4O5Br2 for enhanced photocatalytic NO removal activity

Wei-Bin Zhang et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2020)

Add to Collection

Article Chemistry, Physical

Beryllene: A Promising Anode Material for Na- and K-Ion Batteries with Ultrafast Charge/Discharge and High Specific Capacity

Minglei Sun et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

Add to Collection

Article Multidisciplinary Sciences

Chemical vapor deposition of layered two-dimensional MoSi2N4 materials

Yi-Lun Hong et al.

SCIENCE (2020)

Add to Collection

Article Physics, Applied

δ-CS: A Direct-Band-Gap Semiconductor Combining Auxeticity, Ferroelasticity, and Potential for High-Efficiency Solar Cells

Minglei Sun et al.

PHYSICAL REVIEW APPLIED (2020)

Add to Collection

Article Physics, Multidisciplinary

Intrinsic piezoelectricity in monolayer MSi2N4 (M = Mo, W, Cr, Ti, Zr and Hf)

San-Dong Guo et al.

EPL (2020)

Add to Collection

Article Nanoscience & Nanotechnology

Strain-Controllable High Curie Temperature, Large Valley Polarization, and Magnetic Crystal Anisotropy in a 2D Ferromagnetic Janus VSeTe Monolayer

Zhaoyong Guan et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

Add to Collection

Article Materials Science, Multidisciplinary

Valley-dependent properties of monolayer MoSi2N4, WSi2N4, and MoSi2As4

Si Li et al.

PHYSICAL REVIEW B (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Predicted 2D ferromagnetic Janus VSeTe monolayer with high Curie temperature, large valley polarization and magnetic crystal anisotropy

Zhaoyong Guan et al.

NANOSCALE (2020)

Add to Collection

Article Physics, Condensed Matter

Janus monolayer PtSSe under external electric field and strain: A first principles study on electronic structure and optical properties

Dat D. Vo et al.

SUPERLATTICES AND MICROSTRUCTURES (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Machine-learning interatomic potentials enable first-principles multiscale modeling of lattice thermal conductivity in graphene/borophene heterostructures

Bohayra Mortazavi et al.

MATERIALS HORIZONS (2020)

Add to Collection

Article Chemistry, Physical

Adsorption of CO, NH3, NO, and NO2 on pristine and defective g-GaN: Improved gas sensing and functionalization

Zhen Cui et al.

APPLIED SURFACE SCIENCE (2020)

Add to Collection

Review Chemistry, Physical

Recent advances in emerging Janus two-dimensional materials: from fundamental physics to device applications

Lei Zhang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

Add to Collection

Article Chemistry, Physical

Tunable electronic and optical properties of new two-dimensional GaN/BAs van der Waals heterostructures with the potential for photovoltaic applications

Ali A. Attia et al.

CHEMICAL PHYSICS LETTERS (2019)

Add to Collection

Article Chemistry, Physical

Characterization and Stability of Janus TiXY (X/Y = S, Se, and Te) Monolayers

A. Mogulkoc et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

Add to Collection

Article Chemistry, Multidisciplinary

First-Principles Prediction of a Room-Temperature Ferromagnetic Janus VSSe Monolayer with Piezoelectricity, Ferroelasticity, and Large Valley Polarization

Chunmei Zhang et al.

NANO LETTERS (2019)

Add to Collection

Article Physics, Condensed Matter

Tunable optical and electronic properties of Janus monolayers Ga2SSe, Ga2STe, and Ga2SeTe as promising candidates for ultraviolet photodetectors applications

Hoi D. Bui et al.

SUPERLATTICES AND MICROSTRUCTURES (2019)

Add to Collection

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)

Add to Collection

Article Chemistry, Physical

Predicted Janus SnSSe monolayer: a comprehensive first-principles study

San-Dong Guo et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

Add to Collection

Article Physics, Applied

First-Principle Calculations of Structural, Elastic, and Electronic Properties of Intermetallic Rare Earth R2Ni2Pb (R = Ho, Lu, and Sm) Compounds

Y. Benkaddour et al.

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM (2018)

Add to Collection

Article Physics, Multidisciplinary

Electronic, optical and thermoelectric investigations of Zintl phase AE3AlAs3 (AE = Sr, Ba): First-principles calculations

A. Bekhti-Siad et al.

CHINESE JOURNAL OF PHYSICS (2018)

Add to Collection

Article Physics, Multidisciplinary

Structural, electronic, optical and thermodynamic investigations of NaXF3 (X = Ca and Sr): First-principles calculations

M. H. Benkabou et al.

CHINESE JOURNAL OF PHYSICS (2018)

Add to Collection

Article Chemistry, Physical

Electronic and thermoelectric properties of the layered BaFAgCh (Ch = S, Se and Te): First-principles study

K. Boudiaf et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2018)

Add to Collection

Article Multidisciplinary Sciences

21st-century modeled permafrost carbon emissions accelerated by abrupt thaw beneath lakes

Katey Walter Anthony et al.

NATURE COMMUNICATIONS (2018)

Add to Collection

Article Engineering, Electrical & Electronic

Structural, Elastic, Electronic and Optical Properties of LaOAgS-Type Silver Fluoride Chalcogenides: First-Principles Study

K. Boudiaf et al.

JOURNAL OF ELECTRONIC MATERIALS (2017)

Add to Collection

Article Physics, Applied

First-principles Calculations of Structural, Magnetic Electronic and Optical Properties of Rare-earth Metals TbX (X=N, O, S, Se)

Leila Hasni et al.

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM (2017)

Add to Collection

Article Nanoscience & Nanotechnology

Janus monolayers of transition metal dichalcogenides

Ang-Yu Lu et al.

NATURE NANOTECHNOLOGY (2017)

Add to Collection

Article Physics, Condensed Matter

Structural, elastic and lattice dynamical properties of the alkali metal tellurides: First-principles study

Z. Souadia et al.

PHYSICA B-CONDENSED MATTER (2017)

Add to Collection

Article Chemistry, Physical

Weak C-H ••• F-C hydrogen bonds make a big difference in graphane/fluorographane and fluorographene/fluorographane bilayers

Minglei Sun et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

Add to Collection

Article Physics, Multidisciplinary

First-principles calculations of pressure and temperature dependence of thermodynamic properties of anti-perovskite BiNBa3 compound

Kada Bidai et al.

CHINESE JOURNAL OF PHYSICS (2017)

Add to Collection

Article Physics, Multidisciplinary

Pressure and temperature dependence of the structural, elastic and thermodynamic properties of potassium telluride: First-principles calculations

Nadjia Tayebi et al.

CHINESE JOURNAL OF PHYSICS (2017)

Add to Collection

Article Physics, Multidisciplinary

Optical properties of (Pb1-xMnxS)1-yFey materials from first-principles calculations

H. Belhadj et al.

CHINESE JOURNAL OF PHYSICS (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Janus Monolayer Transition-Metal Dichalcogenides

Jing Zhang et al.

ACS NANO (2017)

Add to Collection

Article Physics, Applied

Enhanced piezoelectric effect in Janus group-III chalcogenide monolayers

Yu Guo et al.

APPLIED PHYSICS LETTERS (2017)

Add to Collection

Article Physics, Multidisciplinary

Structural, elastic, electronic and thermodynamic investigations of neptunium chalcogenides: First-principles calculations

A. Benkabou et al.

CHINESE JOURNAL OF PHYSICS (2016)

Add to Collection

Article Physics, Applied

Electronic properties of Janus silicene: new direct band gap semiconductors

Minglei Sun et al.

JOURNAL OF PHYSICS D-APPLIED PHYSICS (2016)

Add to Collection

Review Chemistry, Multidisciplinary

Advances and challenges in chemistry of two-dimensional nanosheets

Wenlong Yang et al.

NANO TODAY (2016)

Add to Collection

Article Materials Science, Multidisciplinary

Tuning the work function in transition metal oxides and their heterostructures

Z. Zhong et al.

PHYSICAL REVIEW B (2016)

Add to Collection

News Item Multidisciplinary Sciences

HOW TO MAKE THE MOST OF CARBON DIOXIDE

Xiaozhi Lim

NATURE (2015)

Add to Collection

Article Chemistry, Applied

A critical review of CO2 photoconversion: Catalysts and reactors

Kimfung Li et al.

CATALYSIS TODAY (2014)

Add to Collection

Article Chemistry, Multidisciplinary

Two-dimensional layered composite photocatalysts

Jingxiang Low et al.

CHEMICAL COMMUNICATIONS (2014)

Add to Collection

Review Chemistry, Multidisciplinary

Recent advances in semiconductors for photocatalytic and photoelectrochemical water splitting

Takashi Hisatomi et al.

CHEMICAL SOCIETY REVIEWS (2014)

Add to Collection

Review Chemistry, Multidisciplinary

Semiconductor heterojunction photocatalysts: design, construction, and photocatalytic performances

Huanli Wang et al.

CHEMICAL SOCIETY REVIEWS (2014)

Add to Collection

Article Chemistry, Multidisciplinary

Polarity-Reversed Robust Carrier Mobility in Monolayer MoS2 Nanoribbons

Yongqing Cai et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Add to Collection

Article Physics, Multidisciplinary

Spin-orbit-induced spin splittings in polar transition metal dichalcogenide monolayers

Y. C. Cheng et al.

EPL (2013)

Add to Collection

Article Chemistry, Physical

Photocatalytic reduction of CO2 for fuel production: Possibilities and challenges

Avelino Corma et al.

JOURNAL OF CATALYSIS (2013)

Add to Collection

Editorial Material Environmental Sciences

COMMENTARY: Measuring the carbon emissions of megacities

Riley M. Duren et al.

NATURE CLIMATE CHANGE (2012)

Add to Collection

Article Materials Science, Multidisciplinary

First-principles study of the electronic, optical and bonding properties in dolomite

F. M. Hossain et al.

COMPUTATIONAL MATERIALS SCIENCE (2011)

Add to Collection

Article Materials Science, Multidisciplinary

Hydrofluorinated graphene: Two-dimensional analog of polyvinylidene fluoride

Ranber Singh et al.

PHYSICAL REVIEW B (2011)

Add to Collection

Review Chemistry, Multidisciplinary

Solar Water Splitting Cells

Michael G. Walter et al.

CHEMICAL REVIEWS (2010)

Add to Collection

Article Physics, Condensed Matter

Hybrid functionals applied to extended systems

M. Marsman et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2008)

Add to Collection

Article Chemistry, Multidisciplinary

Accurate description of van der Waals complexes by density functional theory including empirical corrections

S Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Add to Collection

Article Materials Science, Multidisciplinary

Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO3

S Saha et al.

PHYSICAL REVIEW B (2000)

Add to Collection

© Peeref 2019-2024. All rights reserved.