PhD Thesis: Computational Modelling and Design of Conjugated Molecular Electronic Materials

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A thesis entitled "<strong>Computational Modelling and Design of Conjugated Molecular Electronic Materials</strong>" by <em>Jarvist Moore Frost</em> Submitted for the degree of Doctor of Philosophy of the University of London Imperial College London, December 2010 <strong>Abstract:</strong> In this thesis we develop methods to design and model conjugated molecular elec- tronic materials. The further development of organic electronics will require new materials to reach the necessary efficiencies and lifetimes for wider application. Within the enormous combinatorial possibility of organic synthetic chemistry, the design of these materials will require a greater understanding of how myriad relevant properties (such as optical, electrcal and morphology) relate to chemical structure. Chapter 3 follows the development of methods to simulate the morphology and charge transport behaviour of fullerene based materials. We start with a simple single point representation of C60 , modelling charge

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