Modeling a High-Spin Ground State in a Donor-Acceptor Conjugated Polymer
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Eames, Keyes M.
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The work models DA CPs in order to aid experimental study of a DA CP with alternating dithiophene donor sites and benzo[1,2-c;4,5-c']bis[1,2,5]thiadiazole acceptor sites hereafter referred to as SBBT and the DA CP poly[4-octyl-4H-dithieno[3,2-b:2',3'-d]pyrrole-alt-6,7-bis(5-hexadecylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline] hereafter referred to as N-Bridgehead. 1D tight binding will be used to calculate the electronic structure of a DA CP and model the emergence of topological end states. The 1D tight binding model will be extended to include electron-electron Coulomb interactions to calculate the stability of a high-spin ground state. The work will aid forthcoming STM investigations of DA CPs drop-cast onto highly oriented pyrolytic graphite (HOPG) and cooled to liquid nitrogen temperatures in ultra-high vacuum (UHV) conditions.
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Undergraduate Research Option Thesis