Harvesting and applications of solar energy requires an understanding of the dynamical response of novel materials on the nanometer scale. We have developed state-of-the-art non-adiabatic molecular dynamics techniques and implemented them within time-dependent density functional theory in order to model the ultrafast photoinduced processes in th...
Creator:
Prezhdo, Oleg (University of Washington)
Created:
2008-11-01
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
In order to utilize solar power for the production of electricity and fuel on a massive scale, it will be necessary to develop solar photon conversion systems that have an appropriate combination of high efficiency (delivered watts/m2) and low capital cost ($/m2) to produce solar power that is competitive with coal. One potential, long-term appr...
Creator:
Nozik, Arthur J. (Department of Energy)
Created:
2008-11-01
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
Using density functional theory (DFT) and time-dependent DFTquantum-chemical methodologies, we investigate interplay of electronicproperties and conformational dynamics in several optically activematerials. In quantum dots we explore the role of surface ligands on theelectronic structure and observe strong surface-ligand interactions leadingto f...
Creator:
Tretiak, Sergei (Los Alamos National Laboratory)
Created:
2008-11-01
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
Excitons are bound electron-hole pairs, i.e., atomic-H like Bosonic quasiparticles, that determine many optical and optoelectronic properties of solid materials. Exciton formation and dissociation play decisive roles in next generation solar cells. In a conventional p-n junction solar cell, the built-in potential separates the photoexcited elect...
Creator:
Zhu, Xiaoyang (University of Minnesota, Twin Cities)
Created:
2008-11-01
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
Transport phenomena at the nanoscale are of interest due to the presence ofboth quantum and classical behavior. In this work, we demonstrate thatquantum transport efficiency can be enhanced by a dynamical interplay of thesystem Hamiltonian with the pure dephasing dynamics induced by a fluctuatingenvironment. This is in contrast to fully coherent...
Creator:
Aspuru-Guzik, Alà¡n (Harvard University)
Created:
2008-11-01
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
Organic materials are attractive for application in photovoltaic cells due to their compatibility with lightweight, flexible substrates, and high-throughput processing techniques. Optical absorption in these materials leads to the creation of a bound electron-hole pair known as an exciton. The exciton is mobile, and diffuses to a heterojunction ...
Creator:
Holmes, Russell J. (University of Minnesota, Twin Cities)
Created:
2008-11-01
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
This talk will discuss various issues and approaches in the numericalsimulation of carrier transport in solid state materials, relevant tothe modeling of optical generation / recombination. We will discussaspects of deterministic and Monte Carlo methods for the solid stateBoltzmann transport equation as well as the inclusion of quantumeffects in...
Creator:
Ringhofer, Christian (Arizona State University)
Created:
2008-11-01
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
Efficient solar-to-electric energy conversion with inexpensive solar cells and materials is one of the most important challenges we face in the 21st century. Crystalline silicon solar cells based on the conventional p-n junction dominate the solar cell market and are commercially available in modules with 15-20% efficiencies. However, they are s...
Creator:
Aydil, Eray S. (University of Minnesota, Twin Cities)
Created:
2008-11-01
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
