Theory of Electroactive Carbon Nanothreads

Nanothreads are one-dimensional rigid sp3 carbon frameworks synthesized by pressure-induced polymerization of aromatic precursors such as benzene or furan. Here we present a family of nanothreads that exhibit potential ferroelectricity, high dielectric constant, and memory effect. For instance, one type of pyrrole-based nanothreads has a one-dimensional stack of –NH functional groups that are anchored by the rigid nanothread backbone. The orientations of the chain of lone pairs can be modeled by electric-dipole-based one-dimensional Ising model. To help realize the stacking geometry, a synthesis strategy is used to identify a family of pyrrole-based monomers such as 3-trifluoroumethyl-pyrrole that are energetically favored to polymerize into the threads of interest over other isomers.