Real-Time Atomistic Simulation Studies of Light Harvesting and Charge Transport for Hydrogen Production in Solar Cells
EMSL Project ID
13300
Abstract
Fundamental mechanisms of the excitation energy ow in novel materials for hydrogen productionin solar cells will be investigated in a series of theoretical studies with emphasis on the simulation in real time, at the atomistic level, and in direct connection with experiment. The
state-of-the-art computational approaches most recently developed in the group will be applied to
several closely related photovoltaic systems that hold a great promise for light harvesting, charge separation and solar-driven generation of molecular hydrogen. With a wealth of time-resolved experimental data on the electron transfer (ET) dynamics available in these systems, the mechanisms responsible for the charge transport and energy relaxation are not yet established or remain controversial.
Our expertise in nonadiabatic molecular dynamics simulation will allow us to address the fundamental aspects of the photoexcitation dynamics. Underlying the molecular dynamics, electronic structure calculations will be performed using the density functional theory methods. Standard as well as novel exchange-correlation functionals such as the Exact Exchange function-als
recently implemented in the Plane-Wave NWChem suite by E. Bylaska and K. Tsemekhman,will be tested. Preliminary electronic structure calculations of the systems to be studied in this
project have shown the unique ability of these newly implemented functionals to reproduce the experimentally observed band structure. Combination of the DFT and non-adiabatic quantum
molecular dynamics techniques will allow us to contribute to further development of novel methods
and algorithms, adding new capabilities of the NWChem software package. Successfull completion of the proposed project will lead to a broader scope project which we plan to include in the
Grand Challenge Proposal. The proposed simulation studies will result in a predictive framework for the design of novel, efficient and cost-saving hydrogen producing solar cells (SC).
Project Details
Project type
Capability Research
Start Date
2005-04-06
End Date
2006-10-25
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members