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Full-Text Articles in Physical Sciences and Mathematics
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 …
Electron Binding Energy Of Polar Molecules Using Fermi Löwdin Orbital Self Interaction Corrected Density Functional Scheme, Peter Obinna Ufondu
Electron Binding Energy Of Polar Molecules Using Fermi Löwdin Orbital Self Interaction Corrected Density Functional Scheme, Peter Obinna Ufondu
Open Access Theses & Dissertations
Density functional theory (DFT) has become a standard method for electronic structure calculations in physics. The standard approximate density functional usually do not bind this class of anions, due to self-interaction error (SIE). We apply the recently developed Fermi Löwdin orbitals based self-interaction correction method (FLOSIC) with long-range diffuse Gaussian functions to study dipole bound anions and negatively charged water clusters. These calculations are carried out using Perdew-Wang (1992) local spin density PW91-LDA, Perdew-Burke-Ernzerhof PBE-GGA, and the recently developed Strongly Constrained and Appropriately Normed SCAN-meta-GGA functional which satisfies all the known constraints for exchange-correlation functional. Plot from FLOSIC density difference …
Study Of D-Electron Systems With Fermi-Lowdin Orbital Self-Interaction Correction, Prakash Mishra
Study Of D-Electron Systems With Fermi-Lowdin Orbital Self-Interaction Correction, Prakash Mishra
Open Access Theses & Dissertations
Density Functional Theory (DFT) is one of the very popular and versatile methods for calculations to study electronic structure, and the accuracy of DFT depends on the approximation used in the exchange-correlation functional. One of the known problems with the approximation is that the widely used density functional approximations (DFA) suffer self-interaction errors. Systems with d-electrons such as transition metal oxides often show deviation of DFT predicted behavior from experimental result. SIE tends to unphysically lower the energies of fractionally occupied state which leads to deviation from piece-wise linear behavior of total energy between two integer occupations. This leads to …