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Meeting 2021 TMS Annual Meeting & Exhibition
Symposium 2D Materials – Preparation, Properties & Applications
Presentation Title Computational Synthesis of 2D Materials: A High-throughput Approach to Materials Design
Author(s) Tara Boland, Arunima Singh
On-Site Speaker (Planned) Tara Boland
Abstract Scope The emergence of two-dimensional materials opened up many potential avenues for novel device applications such as nanoelectronics, topological insulators, field-effect transistors, microwave, and terahertz photonics, and many more. To date, there are over 1,000 theoretically predicted 2D materials. However, only 55 2D materials have been experimentally synthesized. Computational methods such as density functional theory can be used to determine the suitable substrates to synthesize as-yet-hypothetical 2D materials. Using various 2D materials databases and van der Waals corrected density functional theory we investigate the suitability of metallic, cubic-structured substrates to stabilize 2D growth. For materials which meet the criteria for suitable substrate-assisted synthesis methods such as chemical vapor deposition, the density of states is computed to characterize the electronic properties of these materials for device applications.
Proceedings Inclusion? Planned:

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Anisotropic Thermal Conductivity and Associated Heat Transport Mechanism in Roll-to-Roll Graphene Reinforced Copper Matrix Composites
Assessment of Gas Sensing Properties of 2D Materials by Comprehensive Density Functional Theory Calculations
Black Phosphorus Ink Formulation for Aerosol Jet Printing of Optoelectronics
Cesium Lead Bromides - Structural, Electronic & Optical Properties
Computational Modeling of Two-Dimensional Materials for Sustainable Energy Storage
Computational Synthesis of 2D Materials: A High-throughput Approach to Materials Design
Controlled Synthesis of Reduced Graphene Oxide-carbon Nanotube Hybrids and Their Applications in The Fabrication of Membranes for Water Purification
Direct Conversion of Carbon into Graphene, Diamond or Q-carbon: A New Frontier in Materials Science and Applications
Elaboration and Characterization of Thin Films of SiP Lamellar Alloys: A First Step towards 2D-SiP
Energetics and Electronic Properties of Dopants and Defect Complexes in 2D Transition Metal Dichalcogenides from First-principles
Formation of h-BN Ultrathin Films and Heterojunction MIS Diodes by Pulsed Laser Annealing
Graphene and Carbon Nanotubes: Key Materials for Electrochemical Energy Materials and Nano Biosensors
hBN for Quantum Information Sciences
High Volume Mechanochemical Synthesis of Black Phosphorus for Optoelectronic Applications
Low Temperature Phonon Anharmonicity in Tungsten Diselenide
Magnetic and Transport Properties of 2D Layered Chiral Magnets
Mechanism of Strain Transfer in Transition Metal Dichalcogenides for Phase Change Transistors
Polymer Composites Reinforced with 3D Foam of 2D Materials
Pressure-induced Formation and Mechanical Properties of 2D Diamond Boron Nitride
Stabilization of a Ferroelectric Phase in Two Dimensional MXene Monolayers
The Growth of NbSe2 by Molecular Beam Epitaxy for Thermomagnetic Energy Conversion
Thermal Laser Assisted Manufacturing of Two-dimensional Atomic Layers Heterostructures
Thermoelectric Properties of 2-D B4C Nanosheets
Tracking Structural Flexibility and Dynamics in 2D Metal-Organic Frameworks and their Effects on Electrical Conductivity and Catalytic Activity

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