Sökning: "density functional theory"
Visar resultat 21 - 25 av 111 uppsatser innehållade orden density functional theory.
21. Charge transfer states at polymer solar cell interfaces : Insights from atomic-scale modeling
Master-uppsats, Karlstads universitet/Institutionen för ingenjörsvetenskap och fysik (from 2013)Sammanfattning : Organic solar cells (OSCs) based on non-fullerene acceptors (NFAs) have attracted a great deal of attention in recent years due to their rapidly increasing efficiency and enormous potential. In this work, the optical and electronic properties of systems containing the very promising non-fullerene acceptor PYT have been thoroughly studied with the use of the density functional theory (DFT) and the time-dependent density functional theory (TDDFT). LÄS MER
22. Study on the Electronic Band Structure of the Spinel Superconductor LiTi2O4
Master-uppsats, KTH/Tillämpad fysikSammanfattning : This master’s thesis focuses on investigating the electronic properties of the superconducting spinel compound LiTi2O4 by means of computational and experimental effort. The title compound has been extensively studied in the past years, being the only known superconducting spinel oxide with relatively high Tc = 11.5 K. LÄS MER
23. Computations of the Perpendicular Magnetic Anisotropy Energy of Permalloy
Kandidat-uppsats, Uppsala universitet/Institutionen för fysik och astronomiSammanfattning : Magnetic materials have many applications in technology. The magnetic properties of materials are therefore important to catalogue for future use. In this project, the magnetic properties of thin films of permalloy are investigated. LÄS MER
24. Opto-vibrational coupling in molecular solar thermal storage materials: Electronic structure calculations and neural-networkbased analysis Giannis Kostaras Degree project
Master-uppsats, Göteborgs universitet / Institutionen för fysikSammanfattning : Molecular solar thermal storage materials are proposed as a clean, renewable energy solution for a world with ever increasing energy needs. Norbornadiene is an organic compound suitable for molecular solar thermal storage systems. LÄS MER
25. ELECTRONIC STRUCTURE AND THERMODYNAMIC PROPERTIES OF LI-IONINSERTION IN SULFONAMIDES COMPOUNDS AS ORGANIC HIGH-ENERGY DENSITY CATHODES
Master-uppsats, Uppsala universitet/Materialteori; Uppsala universitet/KärnfysikSammanfattning : The world’s ever-growing energy demand has evoked great interest in exploring renewable energy sources along with sustainable energy storage systems. While inorganic physics of rocking chair mechanism used in Li-ion battery have proven to provide high energy density and high performance, there are problems yet to be overcome in terms of sustainability and recyclability. LÄS MER