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Title: Computational modelling and design of conjugated molecular electronic materials
Author: Frost, Jarvist Moore
ISNI:       0000 0004 2718 8031
Awarding Body: Imperial College London
Current Institution: Imperial College London
Date of Award: 2010
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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 transport in field effect transistors. A fully atomistic forcefield a fullerene adduct then allows us to investigate the role of anistropy. Finally methods are developed to carry out a full atomistic simulation of the components of a bulk heterojunction organic solar cell. In Chapter 4 we discuss the development of a computational method to pre- dict the acceptor strength of fullerene adducts. This parameter is directly related to the voltage produced by an organic solar cell. Motivated by the recent devel- opment of multiple side chain adducts, we develop automated methods of isomer enumeration and describe observed increases in energetic disorder as an implicit aspect of isomerism. Differential Pulse Voltammetry with an internal ferrocene standard is demonstrated as a useful technique to measure reduction strength and disorder of fullerene adducts. Chapter 5 describes the development of an atomistic force field to model the morphology of films of polyfluorene copolymers. With this we try and explain experimental data indicating orders of magnitude mobility variation upon a small change to the polyfluorene sidechain. Values of mobility are simulated, with no free parameters, that are in good agreement with the polyfluorene experimental data.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available