title: π-Electron conjugation in two dimensions.
abstract: Organic oligomers and polymers with extended π-conjugation are the fundamental building blocks of organic electronic devices. Novel routes are being explored to create tailor-made organic materials, and recent progress in organic chemistry and surface chemistry has led to the synthesis of planar 2D polymers. Here we show how extending π-conjugation in the second dimension leads to novel materials with HOMO-LUMO gaps smaller than in 1D polymers built from the same parent molecular repeat unit. Density functional theory calculations on experimentally realized 2D polymers grant insight into HOMO-LUMO gap contraction with increasing oligomer size and show fundamental differences between 1D and 2D "band gap engineering". We discuss how the effects of cross-conjugation and dihedral twists affect the electronic gaps.
authors.affiliation: Max Planck Institute for Solid State Research , Heisenbergstrasse 1, 70569 Stuttgart, Germany.
authors.forename: Rico
authors.initials: R
authors.lastname: Gutzler
authors.forename: Dmitrii F
authors.initials: DF
authors.lastname: Perepichka
mesh_terms: D004583:Electrons; D015394:Molecular Structure; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D011108:Polymers