Bulletin of the American Physical Society
2005 APS March Meeting
Monday–Friday, March 21–25, 2005; Los Angeles, CA
Session R1: Poster Session III
Wednesday, March 23, 2005
LACC Room: Exhibit Hall 1:00-4:00pm
Abstract ID: BAPS.2005.MAR.R1.233
Abstract: R1.00233 : Nonadiabatic electron transfer from conjugated polymer to semicnductor nanocrystal
Preview Abstract Abstract
(University of Washington)
The photoinduced ultrafast electron transfer from the conjugated polymer (Poly-Phenylene-Vinylene) to the semiconductor nanocrystal (Titanium dioxide / Cadmium Selenide) has been analyzed with nonadiabatic molecular dynamics simulation within classical path approximation. An ab-initio molecular dynamics trajectory is launched for 1ps with initial velocities rescaled to match the room temperature. Nonadiabatic couplings between polymer and semiconductor calculated at each time step are used to construct time-dependent Hamiltonian that drives ellectron transfer process. The polymer-nanocrystalline composite appears as cost-efficient alternative for traditional Silicon Photovoltaic Cells.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2005.MAR.R1.233
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