• Corpus ID: 119267016

A completely cofacial organic semiconductor

@article{Ellman2013ACC,
  title={A completely cofacial organic semiconductor},
  author={Brett D Ellman and Robert J. Twieg},
  journal={arXiv: Materials Science},
  year={2013}
}
  • B. Ellman, R. Twieg
  • Published 3 November 2013
  • Materials Science, Physics
  • arXiv: Materials Science
Crystals of 1,3,5-tripyrrolebenzene (TPB) contain closely packed, perfectly cofacial stacks of benzene rings with large wavefunction overlap, making it an interesting candidate organic semiconductor. We study TPB using a variety of ab-initio and band-structure techniques, and find very large $\pi$ overlap in the benzene stacks, broad bands (especially for electrons), and relatively small binding energies for polarons of both signs, making TPB a promising quasi-one dimensional electron-transport… 

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