LAUSR

In this paper we present a detailed computational study of the electronic structure and optical properties of triply bonded hydrocarbons with linear and graphyne substructures, with the aim of identifying their potential in optoelectronic device applications. For this reason, we employed a correlated electron methodology based upon the Pariser–Parr–Pople model Hamiltonian, coupled with the configuration interaction (CI) approach, and studied structures containing up to 42 carbon atoms. Our calculations, based upon large-scale CI expansions, reveal that the linear structures have intense optical absorption at the HOMO–LUMO gap, while the graphyne ones have those at higher energies. Thus, the optoelectronic properties depend on the topology of the graphyne substructures, suggesting that they can be tuned by means of structural modifications. Our results are in very good agreement with the available experimental data.