Electronic structure perturbations of perovskite material: photovoltaic applications
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Date
2020-12-08
Authors
Kasel, Thomas
Journal Title
Journal ISSN
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Publisher
University of Oregon
Abstract
The necessity of implementing sustainable renewable energy sources to meet energy demands over the next century is rapidly becoming clearer. An overabundance of solar radiation hits the earth every day, a significant portion of which is not utilized by humans or by natural biological processes, and instead goes to waste. Solar energy is a unique form of renewable energy as its conversion efficiency is readily tunable and improvable through augmentation of the light absorbing material. 3rd generation solar materials, or emerging photovoltaic materials, have seen rapid progress towards improving efficiencies over the past half-century. Perovskites, a 3rd generation solar material, have demonstrated a 20 % increase in efficiency in under a decade and are currently a propitious solution to current and future energy demands. Although perovskites boast favorable electronic properties for superior photovoltaic performance (such as light effective masses, long charge carrier diffusion lengths, a resistance to defects, and fabrication using roll-to-roll processing techniques), the best performing devices suffer from several instabilities (heat, moisture, and redox reactivity when illuminated in the presence of O2) as well as the obviously health concern of their lead based components. These instabilities result in decreased photovoltaic performance as the structure degrades. It is generally accepted that the organic motifs in the perovskite organic-inorganic hybrid champion devices are responsible for their instabilities. This thesis uses computational techniques (primarily density function theory) to investigate the electronic properties of perovskites to offer plausible new solutions and implications of current solutions aimed at addressing the moisture instability of these photovoltaic materials. Additionally, this thesis investigates the electronic properties of the degraded lattice, as well as exotic new properties of a novel architecture in the perovskite family.
This dissertation includes previously published and unpublished co-authored material.
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Keywords
Computational Chemistry, Density Functional Theory, Perovskites, Quantum Mechanics, Solar Energy