2013/11/03 by Brett Ellman, Ellman, Brett, Robert J. Twieg +2
Engineering · Materials Science · Physics and Astronomy · #Conducting polymers and applications #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Organic and Molecular Conductors Research #Surface Chemistry and Catalysis #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1311.0519
arxiv created 2013/11/03 · openalex publication_date 2013/11/03 · arxiv updated 2013/11/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 π 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 agent. We then explore the sources of the unusual packing in TPB, finding that calculations of intermolecular interactions using dispersion-corrected density functional theory provide valuable insights into why the crystals contain perfectly cofacial π-networks.