Electronic correlations in oligo-acene and -thiopene organic molecular crystals

Brocks, Geert and Brink van den, Jeroen and Morpurgo, Alberto F. (2004) Electronic correlations in oligo-acene and -thiopene organic molecular crystals. Physical Review Letters, 93 (14). p. 146405. ISSN 0031-9007

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Abstract:	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 electronic polarization of the molecules that surround the charged oligomer reduces the bare Coulomb repulsion between the holes by approximately a factor of 2. The effects of relaxing the molecular geometry in the presence of holes is found to be significantly smaller. In all cases the effective hole-hole repulsion is much larger than the valence bandwidth, which implies that at high doping levels the properties of these organic semiconductors are determined by electron-electron correlations.
Item Type:	Article
Copyright:	© 2004 The American Physical Society
Faculty:	Science and Technology (TNW)
Research Group:	Computational Materials Science (CMS)
Link to this item:	http://purl.utwente.nl/publications/47988
Official URL:	http://dx.doi.org/10.1103/PhysRevLett.93.146405
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