Electronic Correlations in Oligo-acene and -thiophene Organic Molecular Crystals

Details Electronic Correlations in Oligo-acene and -thiophene Organic Molecular Crystals Electronic Correlations in Oligo-acene and -thiophene Organic Molecular Crystals

2003-05-05

arxiv.org/abs/cond-mat/0305084v2

Phys. Rev. Lett. 93, 146405 (2004)

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.93.146405

From first principles calculations we determine the Coulomb interaction between two holes on oligo-acene and -thiophene molecules in a crystal, as a function of the oligomer length. The relaxation of the molecular geometry in the presence of holes is found to be small. In contrast, the electronic polarization of the molecules that surround the charged oligomer, reduces the bare Coulomb repulsion between the holes by approximately a factor of two. In all cases the effective hole-hole repulsion is much larger than the calculated valence bandwidth, which implies that at high doping levels the properties of these organic semiconductors are determined by electron-electron correlations.

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