An explicit-solvent dynamic-dielectric screening model of electron-hole interactions in conjugated polymers

1998 ◽  
Vol 109 (14) ◽  
pp. 6147-6156 ◽  
Author(s):  
Eric E. Moore ◽  
David Yaron
Keyword(s):  
Conjugated Polymers ◽  
Electron Hole ◽  
Screening Model ◽  
Explicit Solvent ◽  
Dielectric Screening

scholarly journals Absence of photoinduced electron transfer from the excitonic electron-hole bound state in polydiacetylene conjugated polymers

1994 ◽  
Vol 50 (16) ◽  
pp. 12044-12051 ◽  
Author(s):  
N. S. Sariciftci ◽  
B. Kraabel ◽  
C. H. Lee ◽  
K. Pakbaz ◽  
A. J. Heeger ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Conjugated Polymers ◽  
Photoinduced Electron Transfer ◽  
Bound State ◽  
Electron Hole

Models of Electron-Hole Screening and Exciton Binding in Conjugated Polymers

1995 ◽  
Vol 413 ◽  
Author(s):  
David Yaron ◽  
Eric Moore ◽  
Benjamin Gherman
Keyword(s):  
Binding Energy ◽  
Conjugated Polymers ◽  
Point Charge ◽  
Solvation Energy ◽  
Exciton Binding Energy ◽  
Electron Interaction ◽  
Electron Hole ◽  
Relative Time ◽  
Hartree Fock ◽  
Semi Empirical

ABSTRACTThe use of semi-empirical quantum chemistry to calculate the exciton binding energy of conjugated polymers is discussed. Both the Pariser-Parr-Pople (PPP) model with Ohno parameterization and the models present in the MOPAC program overestimate the exciton binding energy relative to that observed in solid-state materials. Inclusion of Coulomb screening from adjacent chains may correct this overestimation. The solvation energy of a point charge in polyacetylene is calculated as 0.9eV, using Hartree-Fock theory to describe the polarization induced in the solvent chains. It is argued that including screening by modifying the electron-electron interaction energy of the PPP model introduces physically unreasonable side effects and is not consistent with the 0.9eV solvation energy of a point charge. Electron-hole screening models are then discussed along with the need to consider the relative time scales of the electron-hole motion and the dielectric response.

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