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Computational investigations of copper oxides for solar cell applications

Zivkovic, Aleksandar 2019. Computational investigations of copper oxides for solar cell applications. PhD Thesis, Cardiff University.
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Photovoltaic (PV) technology which makes use of the superabundant and freely available Sun’s energy to generate electricity has obvious economic, environmental and societal benefits. However, to achieve significant market penetration PV devices have to be efficient and composed of cheap and readily available material. Semiconducting copper oxide compounds are formed from comparatively inexpensive and non-toxic elements, emerge in abundant quantities, demonstrate ease of fabrication and are environmentally friendly – which makes them attractive for large-scale PV applications. Using quantum mechanical theoretical calculations based on density functional theory (DFT), distinct copper oxide compounds were investigated to asses, quantify, revise and boost their overall PV potential. First, the search for a set of unique parameters that would describe all three oxides of copper (Cu2O, Cu4O3, and CuO) simultaneously at a desired accuracy was undertaken. On top of that, the usual metric, upon which PV absorbers are addressed as suitable or not, was extended in order to include simulated absorption spectra as well as selection rules besides the commonly employed electronic band gap value. Using a hybrid-DFT approach, first row transition metal extrinsic dopants were introduced substitutionally on the cation site in Cu2O. Furthermore, additional vacancies in the proximity of the dopant site were included in order to match the experimentally observed natural presence of copper vacancies. This has lead to an increase in the overall PV conversion efficiencies of Cu2O, which is one of the key factors when a material is sought for real time applications. The occurrence of intrinsic defects in a material was proven crucial for its longlasting and stable performance. After validating the computational parameters used within DFT against available experimental values for the ground state of CuO and Cu4O3, the energetics of intrinsic defects materializing in both compounds were found and proven to be in good agreement with available experimental data.

Item Type: Thesis (PhD)
Date Type: Completion
Status: Unpublished
Schools: Chemistry
Funders: Cardiff University
Date of First Compliant Deposit: 30 March 2020
Last Modified: 20 Oct 2021 01:17

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