Multiscale computational understanding and growth of 2D materials: a review
Published 2020 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Multiscale computational understanding and growth of 2D materials: a review
Authors
Keywords
-
Journal
npj Computational Materials
Volume 6, Issue 1, Pages -
Publisher
Springer Science and Business Media LLC
Online
2020-03-19
DOI
10.1038/s41524-020-0280-2
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Origin of ultrafast growth of monolayer WSe2 via chemical vapor deposition
- (2019) Shuai Chen et al. npj Computational Materials
- Kolmogorov-Crespi Potential for Multilayer Transition Metal Dichalcogenides: Capturing Structural Transformations in Moiré Superlattices
- (2019) Mit H. Naik et al. Journal of Physical Chemistry C
- Defect-Controlled Nucleation and Orientation of WSe2 on hBN: A Route to Single-Crystal Epitaxial Monolayers
- (2019) Xiaotian Zhang et al. ACS Nano
- Mechanochemistry of Stable Diamane and Atomically Thin Diamond Films Synthesis From Bi- and Multilayer Graphene: A Computational Study
- (2019) Shiddartha Paul et al. Journal of Physical Chemistry C
- Dynamics of cleaning, passivating and doping monolayer MoS2 by controlled laser irradiation
- (2019) Rahul Rao et al. 2D Materials
- Atomistic Simulations of Graphene Growth: From Kinetics to Mechanism
- (2018) Zongyang Qiu et al. ACCOUNTS OF CHEMICAL RESEARCH
- Interfacial thermal resistance between few-layer MoS 2 and silica substrates: A molecular dynamics study
- (2018) Hamid Farahani et al. COMPUTATIONAL MATERIALS SCIENCE
- Chemical Vapor Deposition Synthesis of MoS2 Layers from the Direct Sulfidation of MoO3 Surfaces Using Reactive Molecular Dynamics Simulations
- (2018) Sungwook Hong et al. Journal of Physical Chemistry C
- Defect Design of Two-Dimensional MoS2 Structures by Using a Graphene Layer and Potato Stamp Concept
- (2018) Dundar E. Yilmaz et al. Journal of Physical Chemistry C
- Accelerating the discovery of hidden two-dimensional magnets using machine learning and first principle calculations
- (2018) Itsuki Miyazato et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Probing the shear modulus of two-dimensional multiplanar nanostructures and heterostructures
- (2018) T. Mukhopadhyay et al. Nanoscale
- Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
- (2018) Nicolas Mounet et al. Nature Nanotechnology
- Two-component structural phase-field crystal models for graphene symmetries
- (2018) K. L. M. Elder et al. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
- Phonon thermal transport in a graphene/MoSe2 van der Waals heterobilayer
- (2018) Yang Hong et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides
- (2018) Xiahan Sang et al. Nature Communications
- Phase transitions of ordered ice in graphene nanocapillaries and carbon nanotubes
- (2018) Muralikrishna Raju et al. Scientific Reports
- Defect Dynamics in 2-D MoS2 Probed by Using Machine Learning, Atomistic Simulations, and High-Resolution Microscopy
- (2018) Tarak K. Patra et al. ACS Nano
- Complexity of Intercalation in MXenes: Destabilization of Urea by Two-Dimensional Titanium Carbide
- (2018) Steven H. Overbury et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Atomistic and continuum scale modeling of functionalized graphyne membranes for water desalination
- (2018) Muralikrishna Raju et al. Nanoscale
- Theory of thin-film-mediated exfoliation of van der Waals bonded layered materials
- (2018) Haoye Sun et al. PHYSICAL REVIEW MATERIALS
- Machine learning with force-field-inspired descriptors for materials: Fast screening and mapping energy landscape
- (2018) Kamal Choudhary et al. PHYSICAL REVIEW MATERIALS
- Manipulating Thermal Conductance of Supported Graphene via Surface Hydroxylation of Substrates
- (2018) Liu Cui et al. Journal of Physical Chemistry C
- Optimized Tersoff empirical potential for germanene
- (2017) Sayyed Jalil Mahdizadeh et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Reactivity of Sulfur Molecules on MoO3 (010) Surface
- (2017) Masaaki Misawa et al. Journal of Physical Chemistry Letters
- ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2)
- (2017) Alireza Ostadhossein et al. Journal of Physical Chemistry Letters
- Structural Transformations in Two-Dimensional Transition-Metal Dichalcogenide MoS2 under an Electron Beam: Insights from First-Principles Calculations
- (2017) Silvan Kretschmer et al. Journal of Physical Chemistry Letters
- Computational methods for 2D materials: discovery, property characterization, and application design
- (2017) J T Paul et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces
- (2017) Sungwook Hong et al. NANO LETTERS
- Dynamic Phase Engineering of Bendable Transition Metal Dichalcogenide Monolayers
- (2017) Joel Berry et al. NANO LETTERS
- Data Mining for New Two- and One-Dimensional Weakly Bonded Solids and Lattice-Commensurate Heterostructures
- (2017) Gowoon Cheon et al. NANO LETTERS
- Thermal conductivity of single-layer WSe2 by a Stillinger–Weber potential
- (2017) Payam Norouzzadeh et al. NANOTECHNOLOGY
- Instilling defect tolerance in new compounds
- (2017) Aron Walsh et al. NATURE MATERIALS
- Grain Boundary Structures and Collective Dynamics of Inversion Domains in Binary Two-Dimensional Materials
- (2017) Doaa Taha et al. PHYSICAL REVIEW LETTERS
- Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials
- (2017) Michael Ashton et al. PHYSICAL REVIEW LETTERS
- Machine learning of accurate energy-conserving molecular force fields
- (2017) Stefan Chmiela et al. Science Advances
- Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers
- (2017) Naresh C. Osti et al. PHYSICAL REVIEW MATERIALS
- A kinetic Monte Carlo simulation method of van der Waals epitaxy for atomistic nucleation-growth processes of transition metal dichalcogenides
- (2017) Yifan Nie et al. Scientific Reports
- High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory
- (2017) Kamal Choudhary et al. Scientific Reports
- Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces
- (2016) Naresh C. Osti et al. ACS Applied Materials & Interfaces
- Generalized Mechanistic Model for the Chemical Vapor Deposition of 2D Transition Metal Dichalcogenide Monolayers
- (2016) Ananth Govind Rajan et al. ACS Nano
- Low-Temperature Solution Synthesis of Few-Layer 1T ′-MoTe2 Nanostructures Exhibiting Lattice Compression
- (2016) Yifan Sun et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Molecular beam epitaxy growth of monolayer niobium diselenide flakes
- (2016) Takato Hotta et al. APPLIED PHYSICS LETTERS
- MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems
- (2016) Kiran Mathew et al. COMPUTATIONAL MATERIALS SCIENCE
- Chemical Vapor Deposition of NbS2 from a Chloride Source with H2 Flow: Orientation Control of Ultrathin Crystals Directly Grown on SiO2/Si Substrate and Charge Density Wave Transition
- (2016) Takashi Yanase et al. CRYSTAL GROWTH & DESIGN
- Machine Learning Force Fields: Construction, Validation, and Outlook
- (2016) V. Botu et al. Journal of Physical Chemistry C
- Ab Initio-Based Bond Order Potential to Investigate Low Thermal Conductivity of Stanene Nanostructures
- (2016) Mathew J. Cherukara et al. Journal of Physical Chemistry Letters
- Edge-Controlled Growth and Etching of Two-Dimensional GaSe Monolayers
- (2016) Xufan Li et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Spontaneous Formation of Atomically Thin Stripes in Transition Metal Dichalcogenide Monolayers
- (2016) Amin Azizi et al. NANO LETTERS
- Topochemistry of Bowtie- and Star-Shaped Metal Dichalcogenide Nanoisland Formation
- (2016) Vasilii I. Artyukhov et al. NANO LETTERS
- Impurity-induced formation of bilayered graphene on copper by chemical vapor deposition
- (2016) Jun Li et al. Nano Research
- Thermal transport properties of MoS2and MoSe2monolayers
- (2016) Ali Kandemir et al. NANOTECHNOLOGY
- Structural transformation in monolayer materials: a 2D to 1D transformation
- (2016) Kasra Momeni et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Evolution of domains and grain boundaries in graphene: a kinetic Monte Carlo simulation
- (2016) Jianing Zhuang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Growth of nitrogen-doped graphene on copper: Multiscale simulations
- (2016) P. Gaillard et al. SURFACE SCIENCE
- Spiral Growth of SnSe2Crystals by Chemical Vapor Deposition
- (2016) Jingjie Wu et al. Advanced Materials Interfaces
- Controlling nucleation of monolayer WSe2during metal-organic chemical vapor deposition growth
- (2016) Sarah M Eichfeld et al. 2D Materials
- First principles kinetic Monte Carlo study on the growth patterns of WSe2monolayer
- (2016) Yifan Nie et al. 2D Materials
- Bottom-up synthesis of vertically oriented two-dimensional materials
- (2016) R A Vilá et al. 2D Materials
- Step-Edge-Guided Nucleation and Growth of Aligned WSe2 on Sapphire via a Layer-over-Layer Growth Mode
- (2015) Liang Chen et al. ACS Nano
- Highly Scalable, Atomically Thin WSe2 Grown via Metal–Organic Chemical Vapor Deposition
- (2015) Sarah M. Eichfeld et al. ACS Nano
- Growth and Optical Properties of High-Quality Monolayer WS2 on Graphite
- (2015) Yu Kobayashi et al. ACS Nano
- Molecular dynamics simulation of graphene on Cu (1 0 0) and (1 1 1) surfaces
- (2015) T.P.C. Klaver et al. CARBON
- Direction dependent thermal conductivity of monolayer phosphorene: Parameterization of Stillinger-Weber potential and molecular dynamics study
- (2015) Wen Xu et al. JOURNAL OF APPLIED PHYSICS
- Large-scale epitaxial growth kinetics of graphene: A kinetic Monte Carlo study
- (2015) Huijun Jiang et al. JOURNAL OF CHEMICAL PHYSICS
- A review on the flexural mode of graphene: lattice dynamics, thermal conduction, thermal expansion, elasticity and nanomechanical resonance
- (2015) Jin-Wu Jiang et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Large-Area Synthesis of High-Quality Uniform Few-Layer MoTe2
- (2015) Lin Zhou et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- An Anomalous Formation Pathway for Dislocation-Sulfur Vacancy Complexes in Polycrystalline Monolayer MoS2
- (2015) Zhi Gen Yu et al. NANO LETTERS
- Riemann Surfaces of Carbon as Graphene Nanosolenoids
- (2015) Fangbo Xu et al. NANO LETTERS
- Ripplocations in van der Waals Layers
- (2015) Akihiro Kushima et al. NANO LETTERS
- Manganese Doping of Monolayer MoS2: The Substrate Is Critical
- (2015) Kehao Zhang et al. NANO LETTERS
- A Stillinger–Weber potential for single-layered black phosphorus, and the importance of cross-pucker interactions for a negative Poisson's ratio and edge stress-induced bending
- (2015) Jin-Wu Jiang et al. Nanoscale
- Large-area synthesis of monolayer WSe2 on a SiO2/Si substrate and its device applications
- (2015) Jian Huang et al. Nanoscale
- Fracture mechanics of monolayer molybdenum disulfide
- (2015) Xiaonan Wang et al. NANOTECHNOLOGY
- Parametrization of Stillinger–Weber potential based on valence force field model: application to single-layer MoS2and black phosphorus
- (2015) Jin-Wu Jiang NANOTECHNOLOGY
- Specular interband Andreev reflections at van der Waals interfaces between graphene and NbSe 2
- (2015) D. K. Efetov et al. Nature Physics
- Effect of Reaction Kinetics on Graphene-Edge Morphology and Composition
- (2015) Russell Whitesides et al. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
- Aqueous proton transfer across single-layer graphene
- (2015) Jennifer L. Achtyl et al. Nature Communications
- Two-dimensional van der Waals C60 molecular crystal
- (2015) C. D. Reddy et al. Scientific Reports
- A review on mechanical exfoliation for the scalable production of graphene
- (2015) Min Yi et al. Journal of Materials Chemistry A
- Modelling heat conduction in polycrystalline hexagonal boron-nitride films
- (2015) Bohayra Mortazavi et al. Scientific Reports
- Direct Chemical Vapor Deposition Growth of WS2 Atomic Layers on Hexagonal Boron Nitride
- (2014) Mitsuhiro Okada et al. ACS Nano
- Unraveling the Sinuous Grain Boundaries in Graphene
- (2014) Zhuhua Zhang et al. ADVANCED FUNCTIONAL MATERIALS
- Computational study of graphene growth on copper by first-principles and kinetic Monte Carlo calculations
- (2014) Simone Taioli JOURNAL OF MOLECULAR MODELING
- Doping Strategies for Monolayer MoS2 via Surface Adsorption: A Systematic Study
- (2014) Priyank Rastogi et al. Journal of Physical Chemistry C
- The effect of deposition energy of energetic atoms on the growth and structure of ultrathin amorphous carbon films studied by molecular dynamics simulations
- (2014) N Wang et al. JOURNAL OF PHYSICS D-APPLIED PHYSICS
- Thermal conductivity of silicene nanosheets and the effect of isotopic doping
- (2014) Bo Liu et al. JOURNAL OF PHYSICS D-APPLIED PHYSICS
- Two-Dimensional Mono-Elemental Semiconductor with Electronically Inactive Defects: The Case of Phosphorus
- (2014) Yuanyue Liu et al. NANO LETTERS
- Vacancy diffusion and coalescence in graphene directed by defect strain fields
- (2014) Thomas Trevethan et al. Nanoscale
- Propagating phase interface with intermediate interfacial phase: Phase field approach
- (2014) Kasra Momeni et al. PHYSICAL REVIEW B
- Stabilized silicene within bilayer graphene: A proposal based on molecular dynamics and density-functional tight-binding calculations
- (2014) G. R. Berdiyorov et al. PHYSICAL REVIEW B
- Absolute surface energies of polar and nonpolar planes of GaN
- (2014) C. E. Dreyer et al. PHYSICAL REVIEW B
- Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenidesMoS2,MoSe2,WS2, andWSe2
- (2014) Jiangang He et al. PHYSICAL REVIEW B
- First-principles calculations for point defects in solids
- (2014) Christoph Freysoldt et al. REVIEWS OF MODERN PHYSICS
- Structural phase transitions in two-dimensional Mo- and W-dichalcogenide monolayers
- (2014) Karel-Alexander N. Duerloo et al. Nature Communications
- Inverse Pseudo Hall-Petch Relation in Polycrystalline Graphene
- (2014) Z. D. Sha et al. Scientific Reports
- Order-disorder phase transitions in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo1−x W x X2 (X = S, Se, and Te)
- (2014) Li-Yong Gan et al. Scientific Reports
- Thermal Conductivity of Monolayer Molybdenum Disulfide Obtained from Temperature-Dependent Raman Spectroscopy
- (2013) Rusen Yan et al. ACS Nano
- Phase-Field Model for Microstructure Evolution at the Mesoscopic Scale
- (2013) Ingo Steinbach Annual Review of Materials Research
- Reactive Potentials for Advanced Atomistic Simulations
- (2013) Tao Liang et al. Annual Review of Materials Research
- Molecular dynamics simulations of single-layer molybdenum disulphide (MoS2): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity
- (2013) Jin-Wu Jiang et al. JOURNAL OF APPLIED PHYSICS
- Intrinsic Structural Defects in Monolayer Molybdenum Disulfide
- (2013) Wu Zhou et al. NANO LETTERS
- Pseudo Hall–Petch Strength Reduction in Polycrystalline Graphene
- (2013) Zhigong Song et al. NANO LETTERS
- Epitaxial Graphene Growth and Shape Dynamics on Copper: Phase-Field Modeling and Experiments
- (2013) Esteban Meca et al. NANO LETTERS
- Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions
- (2013) Erik C. Neyts et al. Nanoscale
- Elastic bending modulus of single-layer molybdenum disulfide (MoS2): finite thickness effect
- (2013) Jin-Wu Jiang et al. NANOTECHNOLOGY
- Phase-field modeling of two-dimensional crystal growth with anisotropic diffusion
- (2013) Esteban Meca et al. PHYSICAL REVIEW E
- Enhanced chemical reactions of oxygen at grain boundaries in polycrystalline graphene
- (2013) Bin Wang et al. POLYHEDRON
- The Role of Surface Oxygen in the Growth of Large Single-Crystal Graphene on Copper
- (2013) Y. Hao et al. SCIENCE
- Cu cluster deposition on ZnO101¯0: Morphology and growth mode predicted from molecular dynamics simulations
- (2013) Yu-Ting Cheng et al. SURFACE SCIENCE
- Visualization and quantification of transition metal atomic mixing in Mo1−xW x S2 single layers
- (2013) Dumitru O Dumcenco et al. Nature Communications
- Influence of vacancy defects on the thermal stability of silicene: a reactive molecular dynamics study
- (2013) G. R. Berdiyorov et al. RSC Advances
- Experimentally determined model of atmospheric pressure CVD of graphene on Cu
- (2013) Nathaniel S. Safron et al. Journal of Materials Chemistry C
- Kinetics of Low-Pressure, Low-Temperature Graphene Growth: Toward Single-Layer, Single-Crystalline Structure
- (2012) Hamid Mehdipour et al. ACS Nano
- Phase-field-crystal models for condensed matter dynamics on atomic length and diffusive time scales: an overview
- (2012) Heike Emmerich et al. ADVANCES IN PHYSICS
- Variable Charge Reactive Potential for Hydrocarbons to Simulate Organic-Copper Interactions
- (2012) Tao Liang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Two-Dimensional Transition Metal Dichalcogenide Alloys: Stability and Electronic Properties
- (2012) Hannu-Pekka Komsa et al. Journal of Physical Chemistry Letters
- Model and simulations of the epitaxial growth of graphene on non-planar 6H–SiC surfaces
- (2012) Fan Ming et al. JOURNAL OF PHYSICS D-APPLIED PHYSICS
- Lattice Mismatch Induced Nonlinear Growth of Graphene
- (2012) Ping Wu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Predicting Dislocations and Grain Boundaries in Two-Dimensional Metal-Disulfides from the First Principles
- (2012) Xiaolong Zou et al. NANO LETTERS
- Graphene to fluorographene and fluorographane: a theoretical study
- (2012) R Paupitz et al. NANOTECHNOLOGY
- Topology evolution of graphene in chemical vapor deposition, a combined theoretical/experimental approach toward shape control of graphene domains
- (2012) Lili Fan et al. NANOTECHNOLOGY
- Chemomechanics control of tearing paths in graphene
- (2012) Xu Huang et al. PHYSICAL REVIEW B
- Equilibrium at the edge and atomistic mechanisms of graphene growth
- (2012) V. I. Artyukhov et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Manipulation of heat current by the interface between graphene and white graphene
- (2011) Jin-Wu Jiang et al. EPL
- BN White Graphene with “Colorful” Edges: The Energies and Morphology
- (2011) Yuanyue Liu et al. NANO LETTERS
- Phase-field modeling of epitaxial growth: Applications to step trains and island dynamics
- (2011) Zhengzheng Hu et al. PHYSICA D-NONLINEAR PHENOMENA
- Theoretical study of thermal conductivity in single-walled boron nitride nanotubes
- (2011) Jin-Wu Jiang et al. PHYSICAL REVIEW B
- Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials
- (2011) J. N. Coleman et al. SCIENCE
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Anomalous Strength Characteristics of Tilt Grain Boundaries in Graphene
- (2010) R. Grantab et al. SCIENCE
- Crystallography Open Database – an open-access collection of crystal structures
- (2009) Saulius Gražulis et al. JOURNAL OF APPLIED CRYSTALLOGRAPHY
- Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
- (2009) Alexandre Tkatchenko et al. PHYSICAL REVIEW LETTERS
- In situ observation of graphene sublimation and multi-layer edge reconstructions
- (2009) J. Y. Huang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- The Kinetic Monte Carlo method: Foundation, implementation, and application
- (2008) Corbett C. Battaile COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
- Optimization methods for finding minimum energy paths
- (2008) Daniel Sheppard et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initiocalculations of free-energy reaction barriers
- (2008) T Bucko JOURNAL OF PHYSICS-CONDENSED MATTER
- Insights into Current Limitations of Density Functional Theory
- (2008) A. J. Cohen et al. SCIENCE
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationPublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More