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Full-Text Articles in Physics
Molecular Dynamics Study On Defect Reduction Strategies Towards The Fabrication Of High Performance Cd1-Xznxte/Cds Solar Cells, Jose Juan Chavez
Molecular Dynamics Study On Defect Reduction Strategies Towards The Fabrication Of High Performance Cd1-Xznxte/Cds Solar Cells, Jose Juan Chavez
Open Access Theses & Dissertations
Cadmium Telluride is a material widely used in terrestrial thin film photovoltaic applications due to its nearly ideal band gap (~1.5 eV) and high absorption coefficient. Due to its low manufacturing cost, this technology has the potential to become a significant energy resource if higher energy conversion efficiencies are achieved. However, the module efficiencies (~14%) are still far from the theoretical maximum (~30%) for this material in a single junction configuration. The reason behind this low performance is attributed to the high number of defects that are present within the device materials. The physics behind the formation mechanisms of these …
Building Predictive Chemistry Models, Christopher Browne, Nicolas Onofrio, Alejandro Strachan
Building Predictive Chemistry Models, Christopher Browne, Nicolas Onofrio, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Density Functional Theory (DFT) simulations allow for sophisticated modeling of chemical interactions, but the extreme computational cost makes it inviable for large scale applications. Molecular dynamics models, specifically ReaxFF, can model much larger simulations with greater speed, but with lesser accuracy. The accuracy of ReaxFF can be improved by comparing predictions of both methods and tuning ReaxFF’s parameters. Molecular capabilities of ReaxFF were gauged by simulating copper complexes in water over a 200 ps range, and comparing energy predictions against ReaxFF. To gauge solid state capabilities, volumetric strain was applied to simulated copper bulk and the strain response functions used …