Theoretical studies on phenyl cored thiophene dendrimers

COMP 53

Muhammet Erkan Kose, Muhammet_Kose@nrel.gov1, Kwiseon Kim1, Sean E. Shaheen, sshaheen@nrel.gov2, Garry Rumbles, garry_rumbles@nrel.gov3, and Nikos Kopidakis3. (1) Scientific Computing Center, National Renewable Energy Laboratory, Golden, CO 80401, (2) National Center for Photovoltaics, National Renewable Energy Laboratory, 1617 Cole Blvd, Golden, CO 80401, (3) Center for Basic Sciences, National Renewable Energy Laboratory, 1617 Cole Blvd, Golden, CO 80401
We present a theoretical investigation of the optical response and of the excited state properties of 3-arm and 4-arm phenyl cored dendrimers. A variety of theoretical methods are used and evaluated to calculate the vertical transition energies, absorption and excitation spectra with vibronic bands, charge transport and excitonic behavior upon photo-excitation and photo-emission processes. Photophysical phenomena in dendrimers are, in general, better explained with ab initio methods rather than with the semiempirical techniques. Reorganization energies in charge transport calculations were found to correlate well with the experimental charge mobility data. The excitons formed after light absorption are estimated to be more delocalized over the dendrimers than the ones responsible for fluorescence formed after vibrational relaxation in the excited state.
 

Quantum Chemistry
1:30 PM-4:15 PM, Sunday, August 19, 2007 BCEC -- 162A, Oral

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007