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Meeting Materials Science & Technology 2020
Symposium Advances in Synthesis and Integration Methods for Enhanced Properties, and Applications in Emerging Nanomaterials
Presentation Title Integration of Synthesis and Computation to Investigate Two-dimensional Transition Metal Chalcogenides: Strain, Defect, and Moiré Engineering
Author(s) Yanfu Lu, Fu Zhang, Wenkai Zheng, Daniel Schulman, Lavish Pabbi, Kazunori Fujisawa, Ana Laura Elias, Anna R Binion, Tomotaroh Granzier-Nakajima, Tianyi Zhang, Yu Lei, Zhong Lin, Eric W Hudson, Saptarshi Das, Luis Balicas, Mauricio Terrones, Susan B. Sinnott
On-Site Speaker (Planned) Susan B. Sinnott
Abstract Scope Density functional theory (DFT) calculations predict carbon doping of transition metal dichalcogenides (TMDs) tunes their electronic structure and optical properties. We synthesized these C-doped WS<sub>2</sub> monolayers by a plasma-assisted strategy to “gently” incorporate carbon as a substitutional anion dopant within the TMD lattice. Electrical characterization indicates that carbon may be an acceptor in WS<sub>2</sub>, thus effectively tuning its work function and making it ambipolar. We also investigated the sulfurization of thin (<50 nm) Mo<sub>2</sub>C systems using gaseous H<sub>2</sub>S. The controlled incorporation of sulfur can form metastable ternary solid solutions based on molybdenum-carbon-chalcogen whereas the presence of excessive chalcogen atoms results in phase segregation of stable carbides and sulfides. Lastly, DFT calculations predict that the majority of 2D TMDs can accommodate ±10% strain without breaking their crystal symmetry. ReSe<sub>2</sub> and Au<sub>2</sub>Se<sub>2</sub> at +5% epitaxial strain are predicted to possess extreme d<sub>11</sub> coefficients at -120 pm/V and 326 pm/V, respectively.
Proceedings Inclusion? Undecided

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Critical Elastic Interactions that Govern Effective Mechanical Behavior of Defective hBN and Graphene
Development of High-performance Ion Selective Membranes for Redox Flow Batteries
Efficient Neuromorphic Computing Enabled by Spin-Transfer Torque: Devices, Circuits and Systems
Electrochemical 2D Synapses for Neuromorphic Computing Applications
Ideal Graphene Schottky Junctions: The Building Block for Reconfigurable Logic and 3D Monolithic Integration
Impact of Processing Parameters on Metal Oxide Resistive Random Access Memory (RRAM) Performance and Implications for non-von Neumann Computing Approaches
Influence of Surface Charge on the Photochemical Reactivity of SrTiO3, BaTiO3, and TiO2/BaTiO3 Heterostructured Catalysts
Integration of Synthesis and Computation to Investigate Two-dimensional Transition Metal Chalcogenides: Strain, Defect, and Moiré Engineering
Introduction to Research Capabilities at Center for Functional Nanomaterials, a DOE National User Facility
Investigating the Micro-structure and Transport Mechanisms in Graphene Copper Composites
Iontronic Devices for Energy Efficient Electronics and Neuromorphic Computing
Laser Processing of Soft Magnetic Amorphous and Nanocrystalline Alloys
Low-reflectivity Carbon Nanotube Coatings for Space Applications
Mixed-Dimensional Hetero-structures for Advanced Logic and Memory Devices
Multi-functional Surfaces
Nanoscale Oxide Layers for Halide Perovskite Solar Cells
Polymer Additives for Stable Hybrid Perovskite Solar Cells
Van der Waals and Remote Epitaxy for Quantum Materials Research

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