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COMPUTATIONAL STUDIES OF THE PROPERTIES OF MOLECULAR ORGANIC SEMICONDUCTORS
[Thesis]. Manchester, UK: The University of Manchester; 2015.
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Abstract
Organic semiconductors are most widely researched for their application as organic light emitting diodes (OLEDs), field effect transistors (OFETs) and photovoltaic cells (OPVs). It is the relative ease of fine tuning their chemical properties which makes them ideally suited to these applications. This area represents huge scope for computational prediction of the properties of organic semiconducting materials, from their absorption spectra to their charge transporting properties and morphologies. Chapter 3 of this thesis presents an investigation into the performance of MP2 and a number of MP2 variants for the calculation of intermolecular binding energies of small molecules, with particular emphasis on the weak dispersion interactions that govern the geometries of molecular organic crystal structures. In Chapter 4, UV vis spectra of a number of chrysene derivatives are calculated in order to predict in which range of the spectrum the materials are likely to absorb and thus judge their compatibility for application in OPVs, for instance. In Chapter 5, a model is derived in order to try and better describe the morphology of thin films and hence achieve more accurate results for prediction of the hole mobilities of thin film devices. Finally, Chapter 6 describes a study in which only the molecular structures of a number of target materials are provided. Therefore, in order to determine which candidate exhibits the best potential as an organic semiconductor, the 3D crystal structures of the molecules are predicted and their hole mobilities calculated and compared.