Degree Name
MS (Master of Science)
Program
Chemistry
Date of Award
5-2024
Committee Chair or Co-Chairs
Frank Hagelberg, Scott Kirkby
Committee Members
Catherine McCusker, Marina Roginskaya
Abstract
Imposing dimensional restrictions on graphene sheets and adding impurities can give rise to carbon nanostructures with magnetic properties. In this work, zigzag graphene nanoribbons, zGNRs, with nitrogen and fluorine adatoms are investigated for magnetic properties of interest for spin devices. Geometry optimizations were done determining which position along a zGNR electrode that N and F would favorably attach to. Edge positions were determined as the most stable attachment site. M-cell zGNR electrodes (M = 1-3) edge-functionalized by N and F adatoms were investigated with respect to their band structures and spin densities in antiferromagnetic and ferromagnetic, AFM and FM, configurations. Focus was placed on band structures showing spin gaps, indicating potential for magnetoresistive devices. Devices were modeled for 2-cell and 3-cell electrodes with nitrogen adatoms, and the respective transmission spectra were compared. Attaching N adatoms to zGNRs turned out to be a mode of controlled manipulation of their spin configurations. Spin gaps were identified in units based on 3-cell-zGNR electrodes.
Document Type
Thesis - embargo
Recommended Citation
Petit, Justin, "Magnetic Properties of zGNRs with Nitrogen and Fluorine Adsorbates, a Computational Study" (2024). Electronic Theses and Dissertations. Paper 4373. https://dc.etsu.edu/etd/4373
Copyright
Copyright by the authors.
Included in
Condensed Matter Physics Commons, Materials Chemistry Commons, Physical Chemistry Commons