Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 36, Pages 16247-16253Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp21598a
Keywords
-
Ask authors/readers for more resources
We approach the electronic properties of a simple model of organic solar cells, a binary mixture of alpha alpha'-oligothiophenes and buckminsterfullerene, from a theoretical and numerical perspective. Close-packed model geometries are generated using a Monte Carlo method, the electronic structure is described by a reparametrized semiempirical Pariser-Parr-Pople Hamiltonian. All electronic properties, such as optical absorption spectra, tightly-bound charge transfer states and exciton bands, arise from the same atomistic Hamiltonian using a configuration interaction method involving single excitations. The absorption spectra are dominated by intramolecular contributions, whereas in the optical gap low-lying charge transfer states are predicted. The efficiency of the solar cell crucially depends on the structure of the charge-transfer exciton bands and on the relaxation mechanism. We discuss how these findings may help improve the design of organic solar cells from an excitonic view.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available