First-principles defect studies of photovoltaic materials : from understanding to high-throughput screening
(2022)
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- The growing concerns about global warming combined with fossil fuel shortage call for developing green energy technologies. Even though solar light is one of the most promising renewable energy sources, harvesting it efficiently has its own inherent limitations. Two of the most critical components of solar cells in terms of efficiency are the transparent-conducting (TC) and absorber layers. This is particularly true in the case of thin-film cells that represent a potential low-cost path to scalable photovoltaic (PV) technology. Indeed, on the one hand, not all incident light passes through the TC layer and reaches the absorber layer, and, on the other hand, not all the generated electron-hole pairs are extracted and collected from the latter. In this thesis, we describe the impact of point defects on the electronic and optical properties of the materials used in PV applications. We discuss how ab initio calculations using hybrid functionals can help to explain the observed signatures from experimental studies. We demonstrate the importance of including such first-principles point-defect computations in the search for new efficient TC materials and PV absorbers. In addition, we examine the viability of high-throughput approaches for calculating point-defect properties based on semi-local DFT approaches. Finally, we extend the amount of performed computations from a small set of configurations to a dataset of thousands of compounds.
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Dahliah, D. (2022). First-principles defect studies of photovoltaic materials : from understanding to high-throughput screening. https://hdl.handle.net/2078.5/110724