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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


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Integration of Synthesis and Computation to Investigate Two-dimensional Transition Metal Chalcogenides: Strain, Defect, and Moiré Engineering
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