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First-Principles Study of Nanostructured MX2 Materials with Transition Metal Substitutes
Idaho Conference on Undergraduate Research
  • Nathan Wilson, University of Minnesota - Twin Cities
  • Lan Li, (Mentor), Boise State University
  • Izaak Williamson, (Mentor), Boise State University
Transition metal dichalcogenide(TMDC) monolayers are atomically thin semiconductor materials of MX2 type, where M is the metal and X is the chalcogenide, that have similar honeycomb structure to graphene and exhibit unique electrical, thermal, and optical properties. Through substitution, the material properties can be controlled and optimized. This work offers an extensive investigation into the effects of different metal-site dopants (Mo, Ni, Sc, Ti, V, and W) on 2D-MX2 (M = Mo or W, X = S, Se, or Te). Utilizing computational modeling, the structural, electrical, and thermal properties of these materials were analyzed with a density functional theory based approach. Studying many different types of doped TMDC monolayers allows a better understanding how to control the properties of these promising materials.
Poster #Th68
Citation Information
Nathan Wilson, Lan Li and Izaak Williamson. "First-Principles Study of Nanostructured MX2 Materials with Transition Metal Substitutes"
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