AKINPELU, AKINWUMI and Covenant University, Theses (2020) MONTE CARLO SIMULATIONS FOR SURFACE SPUTTERING ANALYSIS AND FIRST-PRINCIPLES CALCULATION OF STRUCTURAL AND ELECTRONIC PROPERTIES OF SELECTED PEROVSKITES. Masters thesis, COVENANT UNIVERSITY.
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Abstract
Hybrid organic-inorganic perovskites (HOIPs) have become the fastest-growing solar technology due to their power conversion efficiency of about 25.2%, competing with the conventional thin-film technology. Although unique and exceptional, instability and toxic behaviour of the perovskite hamper its commercialization. Therefore, this research was carried out to identify the best and less toxic material that can substitute for lead, by performing ion beam surface sputtering analysis of lead and certain lead-free perovskites and calculations of structural and electronic properties. The ion beam surface sputtering was carried out using both transport of ions in matter (TRIM) module and stoppage and range of ion in matter (SRIM) software package. Quantum opEn-Source Package for Research in Electronic Structure, Simulation and Optimization (ESPRESSO) was used to calculate the structural and electronic properties. The sputtering characteristics results showed similar sputtering pattern. The A-site of these perovskites recorded the highest sputter yields, with a maximum sputter yield around 78° ion incidence. Lattice constants, bulk moduli, density of states, projected and total density of states and band gaps results were compared with the experimental and theoretical values; good agreement was obtained. Tin perovskite (CH 3 NH 3 SnI 3 ) has the highest sputter yields amongst other less toxic perovskites and it has similar electronic structure to lead iodide perovskite (CH 3 NH 3 PbI 3 ).Therefore, this research suggests that optical properties be investigated to further examine the potential of tin to replace lead for photovoltaic applications.
| Item Type: | Thesis (Masters) |
|---|---|
| Uncontrolled Keywords: | Band Structure; Density Functional Theory; Density of State; Lead-free Perovskite; Sputtering; Tin Perovskite |
| Subjects: | Q Science > Q Science (General) Q Science > QC Physics |
| Divisions: | Faculty of Engineering, Science and Mathematics > School of Physics |
| Depositing User: | Mrs Hannah Akinwumi |
| Date Deposited: | 25 May 2022 11:20 |
| Last Modified: | 25 May 2022 11:20 |
| URI: | http://eprints.covenantuniversity.edu.ng/id/eprint/15889 |
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