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Full-Text Articles in Physics
Computational Studies On Perovskite-Metallofullerene Interface And Magnetic Properties Of Mn-Based Mixed Olivines, Bethuel Omutiti Khamala
Computational Studies On Perovskite-Metallofullerene Interface And Magnetic Properties Of Mn-Based Mixed Olivines, Bethuel Omutiti Khamala
Open Access Theses & Dissertations
Methyl ammonium lead halide (MAPbX3) perovskite based solar cells have recently emerged as promising class of materials for photovoltaic applications with efficiencies reaching over 22%. Designing interfaces with strong binding is vital to developing efficient, high-performing solar cells. Fullerene-based materials are widely employed as efficient electron acceptors and can serve as electron transporting layer in perovskite based solar cells. We have studied interfaces of methyl ammonium lead iodide MAPbI3 with Sc3N@C80 fullerene and Sc3N@C80PCBM fullerene derivate within the density functional formalism. Different surface terminations and orientations of the methyl ammonium are examined for binding of the fullerene layer. Our calculated …
Applications Of Density Functional Theory In Materials Science And Engineering, Manuel Alvarado
Applications Of Density Functional Theory In Materials Science And Engineering, Manuel Alvarado
Open Access Theses & Dissertations
Density Functional Theory (DFT) is a powerful tool that can be used to model various systems in materials science. Our research applies DFT to two problems of interest. First, an organic/inorganic complex dye system known as a Mayan pigment is modeled to determine chemical binding sites, verifying each model with physical data such as UV/Vis spectra. Preliminary studies on palygorskite-based mayan pigments (mayacrom blue, mayacrom purple) show excellent agreement with experimental studies when using a dimer dye geometry binding with tetrahedrally-coordinated aluminum impurity sites in palygorksite. This approach is applied to a sepiolite-based organic/inorganic dye system using thioindigo attached to …