Theory and simulation of organic solar cell model compounds: from atoms to excitons.

@article{Lampe2011TheoryAS,
  title={Theory and simulation of organic solar cell model compounds: from atoms to excitons.},
  author={Benjamin Lampe and Thorsten Koslowski},
  journal={Physical chemistry chemical physics : PCCP},
  year={2011},
  volume={13 36},
  pages={16247-53}
}
We approach the electronic properties of a simple model of organic solar cells, a binary mixture of αα'-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… CONTINUE READING