☆ 4.5 Article

1T'-RuO2 monolayer: First-principles study of excitonic, optoelectronic, vibrational, and thermodynamic properties

JOURNAL OF MATERIALS RESEARCH (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Computer Science, Interdisciplinary Applications

WanTiBEXOS: A Wannier based Tight Binding code for electronic band structure, excitonic and optoelectronic properties of solids

Alexandre C. Dias et al.

Summary: The Bethe-Salpeter equation (BSE) approach is commonly used for simulating excitonic and optical properties in computer materials sciences. However, direct first principles-based BSE approach is computationally expensive, especially for larger systems. To address this challenge, a parallel computational FORTRAN code called WanTiBEXOS has been developed, which combines a maximally localized Wannier functions based tight-binding (MLWF-TB) model with the BSE framework. WanTiBEXOS significantly reduces the computational time compared to BSE ab initio implementations, making it reliable, flexible, efficient and versatile for simulating electronic and optical properties of various materials.

COMPUTER PHYSICS COMMUNICATIONS (2023)

添加到收藏夹

Article Chemistry, Multidisciplinary

Salt-Assisted 2H-to-1T′ Phase Transformation of Transition Metal Dichalcogenides

Zhuangchai Lai et al.

Summary: Phase engineering of nanomaterials has significant potential in various fields. Recent research has successfully developed a simple and controlled method for preparing large-scale and high-purity unconventional-phase transition metal dichalcogenides (TMDs). This opens up new possibilities for further study and practical applications.

ADVANCED MATERIALS (2022)

添加到收藏夹

Article Chemistry, Physical

Tailoring Excitonic and Optoelectronic Properties of Transition Metal Dichalcogenide Bilayers

Julian F. R. Silveira et al.

Summary: Transition-metal dichalcogenides have attracted attention as potential frameworks for various applications. This theoretical study investigates the properties of different bilayer systems, including the influence of Janus monolayers and vertical heterostructures. The findings provide insights into the limitations of ultrathin systems in solar energy harvesting, and highlight the significance of power conversion efficiency in these materials.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

添加到收藏夹

Article Chemistry, Physical

Theoretical Investigation of the Role of Anion and Trivalent Cation Substitution in the Physical Properties of Lead-Free Zero-Dimensional Perovskites

Mailde S. Ozorio et al.

Summary: Density functional theory calculations were performed to investigate the effects of halide anion and trivalent cation substitution on the structural, energetic stability, optoelectronic, and excitonic properties of lead-free zero-dimensional perovskites. It was found that the replacement of halide species had a significant impact on the physical properties, with most properties changing linearly from Cl to Br to I. Smaller halide species led to higher energetic stability and smaller band gap energy. The electronic band structures were flat due to the zero-dimensional nature of the crystal structures. Quantum confinement resulted in significantly higher exciton binding energies compared to conventional three-dimensional counterparts.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

添加到收藏夹

Review Engineering, Electrical & Electronic

Progress in additive manufacturing of MoS2-based structures for energy storage applications - A review

Navid Alinejadian et al.

Summary: Investigating next-generation manufacturing methods for functional materials and improved products has always been a challenge, but additive manufacturing offers new opportunities for testing new concepts and designing complex structures. MoS2 is considered a potential candidate for energy storage electrodes due to its outstanding properties, and the authors believe that novel additive manufacturing processes can provide complex structures for different electrochemical applications, especially for energy conversion/storage systems.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2022)

添加到收藏夹

Article Materials Science, Multidisciplinary

First-principles investigation of the role of Cr in the electronic properties of the two-dimensional MoxCr1-xSe2 and WxCr1-xSe2 alloys

A. C. Dias et al.

Summary: This study investigates the band gap engineering and energetic stability of MoxCr1-xSe2 and WxCr1-xSe2 compounds by combining spin-polarized density functional theory calculations and alloying structures generated by the special quasirandom structure method. It is found that even a small amount of Cr can significantly influence the electronic properties of the materials, flattening the low-energy electronic bands and decreasing the fundamental band gap. The study also reveals that the band gap of these monolayers can be reduced by alloying with Cr, approaching the maximum performance band gap.

PHYSICAL REVIEW MATERIALS (2022)

添加到收藏夹

Article Chemistry, Physical

Intrinsic Valley Splitting and Direct-to-Indirect Band Gap Transition in Monolayer HfZrSiCO2

Jiajun Lu et al.

Summary: In this study, we demonstrate that a Janus monolayer HfZrSiCO2 exhibits a giant intrinsic valley splitting (VS) and long-lifetime excitonic quasi-particles. The band structure of this monolayer can be continuously manipulated by an external electric field or strain, resulting in a tunable VS and direct-to-indirect band gap transition. Additionally, the material shows valley-contrasting linear dichroism in exciton absorption. These findings suggest that the Janus monolayer HfZrSiCO2 could be a promising candidate for information applications.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

添加到收藏夹

Article Nanoscience & Nanotechnology

Colloidal Continuous Injection Synthesis of Fluorescent MoX2 (X = S, Se) Nanosheets as a First Step Toward Photonic Applications

Gabriele Pippia et al.

Summary: Transition-metal dichalcogenide nano-sheets have attracted significant attention in the field of 2D nanomaterials due to their direct semiconductor nature and broken inversion symmetry in odd-layer number. Colloidal synthesis has emerged as a cost-efficient and scalable method, but obtaining monolayers remains challenging.

ACS APPLIED NANO MATERIALS (2022)

添加到收藏夹

Article Physics, Condensed Matter

Strain-induced two-dimensional topological insulators in monolayer 1T′-RuO2

Xin Lu et al.

Summary: In this paper, we propose a new 2D transition metal dichalcogenide material 1T'-RuO2 with tunable topological properties. The material exhibits good dynamics, thermodynamic, energetic stability, and anisotropic mechanical properties. It can be transformed from a semiconductor to a topological insulator by applying uniaxial tensile strains. The topological phase transition is attributed to the d-d band inversion at the Gamma point. The material shows promise for future electronic devices with tunable topological properties.

JOURNAL OF PHYSICS-CONDENSED MATTER (2022)

添加到收藏夹

Article Materials Science, Multidisciplinary

Prediction of electronic and optical properties of monoclinic 1T'-phase OsSe2 monolayer using DFT principles

F. M. O. Moucherek et al.

Summary: By using density functional theory, the structural, electronic, vibrational, thermodynamic properties, and optical absorption of osmium selenide monolayer were investigated. The results showed its potential technological applications.

MATERIALS TODAY COMMUNICATIONS (2022)

添加到收藏夹

Article Nanoscience & Nanotechnology

Computational study of transition metal dichalcogenide cold source MOSFETs with sub-60 mV per decade and negative differential resistance effect

Yiheng Yin et al.

Summary: This study investigates the electronic properties and quantum transport performance of CM-FETs based on 'cold' metals and successfully achieves high-performance and low-dissipation goals. The results demonstrate the superiority of CM-FETs in terms of on-state current, subthreshold swing, cut-off frequency, and negative differential resistance (NDR) effect. This research provides a feasible solution for state-of-the-art logic devices in the sub 5 nm node.

NPJ 2D MATERIALS AND APPLICATIONS (2022)

添加到收藏夹

Article Chemistry, Physical

Design Guidelines for Two-Dimensional Transition Metal Dichalcogenide Alloys

Andrea Silva et al.

Summary: This study systematically analyzes the phase behavior and synthesis guidance of substitutional 2D alloys in the TMD family, providing a theoretical basis for the engineering applications of two-dimensional materials.

CHEMISTRY OF MATERIALS (2022)

添加到收藏夹

Review Chemistry, Multidisciplinary

Recent progress in 2D hybrid heterostructures from transition metal dichalcogenides and organic layers: properties and applications in energy and optoelectronics fields

Jaehoon Ji et al.

Summary: Atomically thin transition metal dichalcogenides (TMDs) offer extraordinary properties that can be harnessed for future optoelectronics and energy applications. By integrating TMDs with molecular systems, 2D hybrid heteromaterials can be created, providing unique properties and opportunities. Understanding the interactions between the hybrid components and developing strategies to exploit their advantages are crucial for realizing these applications.

NANOSCALE (2022)

添加到收藏夹

Article Energy & Fuels

WS2and MoS2counter electrode materials for dye-sensitized solar cells

Soheil Rashidi et al.

Summary: This review outlines the applications of two-dimensional graphene-like transition metal dichalcogenides (TMDs) WS(2) and MoS2 as counter electrode materials in dye-sensitized solar cells (DSSCs), presenting their basic properties and progress in DSSCs. There are still many prospects and development opportunities in the field of TMDs in the future.

PROGRESS IN PHOTOVOLTAICS (2021)

添加到收藏夹

Review Chemistry, Multidisciplinary

2D Materials Enabled Next-Generation Integrated Optoelectronics: from Fabrication to Applications

Zhao Cheng et al.

Summary: 2D materials, such as graphene, black phosphorous, and transition metal dichalcogenides, have unique properties for optoelectronics and can greatly enhance the performance of silicon photonic devices. By optimizing the structures of photonic devices based on 2D materials, such as photonic crystal waveguides, slot waveguides, and microring resonators, the light-matter interactions can be further improved, providing a powerful design for silicon photonic integrated circuits.

ADVANCED SCIENCE (2021)

添加到收藏夹

Article Physics, Condensed Matter

Electronic and magnetic properties of RuO2 monolayer: DFT+U investigation

Yusuf Zuntu Abdullahi

Summary: The study found that the T'-RuO2 sheet prefers an antiferromagnetic ground state with a large magnetic anisotropy, and the ferromagnetic state can be switched by charging and discharging. The material exhibits a high Neel temperature of up to 335 K, expanding its potential for antiferromagnetic spintronic devices.

COMPUTATIONAL CONDENSED MATTER (2021)

添加到收藏夹

Article Chemistry, Physical

Excitonic Effects on Two-Dimensional Transition-Metal Dichalcogenide Monolayers: Impact on Solar Cell Efficiency

A. C. Dias et al.

Summary: In this study, 72 2D monolayers from transition-metal dichalcogenides were screened for high-performance photovoltaic devices. Theoretical and experimental analyses were conducted on the electronic, optical, and excitonic properties, revealing nontrivial correlations. The presence of excitons in stable semiconductors affects band alignment and power conversion efficiency in photovoltaic devices.

ACS APPLIED ENERGY MATERIALS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Optoelectronic and thermodynamic properties, infrared and Raman spectra of NbO2 and Nb2O5 from DFT formalism

R.C. Carvalho et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Recent progress of the computational 2D materials database (C2DB)

Morten Niklas Gjerding et al.

Summary: The Computational 2D Materials Database (C2DB) is a curated open database with properties for over 4000 2D materials. New materials and properties have been added, including monolayers, bilayers, defects, and various characteristics. With open access, detailed documentation, and rich data, C2DB is a unique resource for advancing the science of atomically thin materials.

2D MATERIALS (2021)

添加到收藏夹

Review Chemistry, Multidisciplinary

Recent developments in 2D transition metal dichalcogenides: phase transition and applications of the (quasi-)metallic phases

Xinmao Yin et al.

Summary: The emergence of 2D-TMDs has sparked significant interest among scientists and engineers, leading to major breakthroughs in research on the electronic and optical properties of these materials. With their polymorphic nature, 2D-TMDs can exhibit both semiconductor and metallic properties. As a result, there is considerable potential for the application of 2D-TMDs in various high-performance devices.

CHEMICAL SOCIETY REVIEWS (2021)

添加到收藏夹

Article Chemistry, Physical

Synthesis, structural and crystal size effect on the optical properties of sprayed TiO2 thin films: Experiment and DFT TB-mbj

Zakaryaa Zarhri et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2020)

添加到收藏夹

Article Physics, Condensed Matter

Wannier90 as a community code: new features and applications

Giovanni Pizzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2020)

添加到收藏夹

Article Physics, Condensed Matter

2D Hexagonal SnTe monolayer: a quasi direct band gap semiconductor with strain sensitive electronic and optical properties

Negin Fatahi et al.

EUROPEAN PHYSICAL JOURNAL B (2020)

添加到收藏夹

Review Chemistry, Multidisciplinary

Recent progress of TMD nanomaterials: phase transitions and applications

H. H. Huang et al.

NANOSCALE (2020)

添加到收藏夹

Article Materials Science, Multidisciplinary

Stable monolayer of the RuO2 structure by the Peierls distortion

F. Ersan et al.

PHILOSOPHICAL MAGAZINE (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

Van der Waals magnets: Wonder building blocks for two-dimensional spintronics?

Wen Zhang et al.

INFOMAT (2019)

添加到收藏夹

Review Chemistry, Physical

Two-dimensional transition metal dichalcogenides in supercapacitors and secondary batteries

Liangxu Lin et al.

ENERGY STORAGE MATERIALS (2019)

添加到收藏夹

Article Computer Science, Interdisciplinary Applications

The PSEUDODOJO: Training and grading a 85 element optimized norm-conserving pseudopotential table

M. J. van Setten et al.

COMPUTER PHYSICS COMMUNICATIONS (2018)

添加到收藏夹

Article Materials Science, Multidisciplinary

Computational design and property predictions for two-dimensional nanostructures

Runzhang Xu et al.

MATERIALS TODAY (2018)

添加到收藏夹

Article Chemistry, Physical

Revealing the Size Effect of Platinum Cocatalyst for Photocatalytic Hydrogen Evolution on TiO2 Support: A DFT Study

Dong Wang et al.

ACS CATALYSIS (2018)

添加到收藏夹

Review Materials Science, Multidisciplinary

The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals

Sten Haastrup et al.

2D MATERIALS (2018)

添加到收藏夹

Article Chemistry, Physical

Realizing Indirect-to-Direct Band Gap Transition in Few-Layer Two-Dimensional MX2 (M = Mo, W; X = S, Se)

Zhi Gen Yu et al.

ACS APPLIED ENERGY MATERIALS (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

3R and 2H polytypes of MoS2: DFT and DFPT calculations of structural, optoelectronic, vibrational and thermodynamic properties

S. S. Coutinho et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Universal Mechanism of Band-Gap Engineering in Transition-Metal Dichalcogenides

Mingu Kang et al.

NANO LETTERS (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

Prospects of spintronics based on 2D materials

Yuan Ping Feng et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2017)

添加到收藏夹

Review Engineering, Mechanical

A review on mechanics and mechanical properties of 2D materials-Graphene and beyond

Deji Akinwande et al.

EXTREME MECHANICS LETTERS (2017)

添加到收藏夹

Article Chemistry, Physical

Ab initio vibrational and thermodynamic properties of adamantane, sila-adamantane (Si10H16), and C9Si1H16 isomers

W. D. S. A. Miranda et al.

JOURNAL OF MOLECULAR STRUCTURE (2016)

添加到收藏夹

Review Nanoscience & Nanotechnology

Photonics and optoelectronics of two-dimensional materials beyond graphene

Joice Sophia Ponraj et al.

NANOTECHNOLOGY (2016)

添加到收藏夹

Review Nanoscience & Nanotechnology

Valleytronics in 2D materials

John R. Schaibley et al.

NATURE REVIEWS MATERIALS (2016)

添加到收藏夹

Review Chemistry, Multidisciplinary

Semiconducting black phosphorus: synthesis, transport properties and electronic applications

Han Liu et al.

CHEMICAL SOCIETY REVIEWS (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2

J. M. Henriques et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFI and DFPT calculations

E. Moreira et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2015)

添加到收藏夹

Article Materials Science, Multidisciplinary

Exciton band structure of monolayer MoS2

Fengcheng Wu et al.

PHYSICAL REVIEW B (2015)

添加到收藏夹

Article Materials Science, Multidisciplinary

Two-dimensional materials for electronic applications

Max C. Lemme et al.

MRS BULLETIN (2014)

添加到收藏夹

Article Nanoscience & Nanotechnology

Electrically tunable excitonic light-emitting diodes based on monolayer WSe2 p-n junctions

Jason S. Ross et al.

NATURE NANOTECHNOLOGY (2014)

添加到收藏夹

Article Physics, Condensed Matter

Electronic structure of transition metal dichalcogenides monolayers 1H-MX2 (M = Mo, W; X = S, Se, Te) from ab-initio theory: new direct band gap semiconductors

A. Kumar et al.

EUROPEAN PHYSICAL JOURNAL B (2012)

添加到收藏夹

Article Physics, Applied

Structural and optoelectronic properties, and infrared spectrum of cubic BaSnO3 from first principles calculations

E. Moreira et al.

JOURNAL OF APPLIED PHYSICS (2012)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Structural and electronic properties of SrxBa1-xSnO3 from first principles calculations

E. Moreira et al.

JOURNAL OF SOLID STATE CHEMISTRY (2012)

添加到收藏夹

Article Chemistry, Physical

Electronic structure of MoO2. DFT periodic and cluster model studies

Renata Tokarz-Sobieraj et al.

APPLIED CATALYSIS A-GENERAL (2011)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Structural, optoelectronic, infrared and Raman spectra of orthorhombic SrSnO3 from DFT calculations

E. Moreira et al.

JOURNAL OF SOLID STATE CHEMISTRY (2011)

添加到收藏夹

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

添加到收藏夹

Article Multidisciplinary Sciences

Room-temperature quantum hall effect in graphene

K. S. Novoselov et al.

SCIENCE (2007)

添加到收藏夹

Article Chemistry, Physical

Influence of the exchange screening parameter on the performance of screened hybrid functionals

Aliaksandr V. Krukau et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Multidisciplinary Sciences

Two-dimensional gas of massless Dirac fermions in graphene

KS Novoselov et al.

NATURE (2005)

添加到收藏夹

Article Crystallography

First principles methods using CASTEP

SJ Clark et al.

ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)

添加到收藏夹

Article Multidisciplinary Sciences

Electric field effect in atomically thin carbon films

KS Novoselov et al.

SCIENCE (2004)

添加到收藏夹

Article Chemistry, Physical

Hybrid functionals based on a screened Coulomb potential

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Review Physics, Multidisciplinary

Phonons and related crystal properties from density-functional perturbation theory

S Baroni et al.

REVIEWS OF MODERN PHYSICS (2001)

添加到收藏夹

Article Multidisciplinary Sciences

Optical gain and stimulated emission in nanocrystal quantum dots

VI Klimov et al.

SCIENCE (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.