Date of Award
Master of Science
This analysis includes a literature review analyzing the latest investigations performed on graphene analogous materials, as well as classical molecular dynamics (MD) simulations performed to evaluate defect engineered phosphorene. Extensive studies on thermal transport have been conducted for graphene, both experimental and computational. Recently, other 2D materials have gained popularity as they have been shown to exhibit qualities preferable over graphene. As such, there is an increased utility for conducting a comparatively extensive analysis into the properties of these potential alternatives for graphene. With that in mind, the focus here remains one such material, phosphorene. In particular, the thermal conductivity κ of phosphorene is investigated, with an emphasis on isotope substitution effects. Molecular dynamics (MD) simulations are applied to evaluate the effect of the isotope substitution on thermal transport in phosphorene.
Other desireable properties displayed by phosphorene include observable optical limiting behavior, optical property modification via strain-engineered rippling, and band gap tenability with applied axial strain. The two latter characteristics reveal that inducing strain reveals a notable property modifying behavior in the material that merits further investigations. As such, an investigation was conducted with a focus on property modification via strain application. Previous analysis on pristine phosphorene demonstrated that it exhibits superior structural flexibility in the armchair direction that results in rippling with applied strain. Here we are interested in modulation of this flexibility upon introduction of vacancy defects in the structure. A computational analysis utilizing molecular dynamics (MD) simulations was applied to investigate the effect of applying a uniaxial strain in the armchair and zigzag directions. The vacancies range from mono vacancies (single missing atom) to nano-pores (multiple missing neighboring atoms) of up to seven missing atoms.
Sanchez, Oswaldo, "Characterizing effects of defect induction on thermal transport and structural rippling under uniaxial strain of phosphorene through classical molecular dynamics computations" (2017). Graduate Theses and Dissertations. 16208.