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In this paper we present a detailed computational study of the electronicstructure and optical properties of triply-bonded hydrocarbons with linear, andgraphyne substructures, with the aim of identifying their potential inopto-electronic device applications. For the purpose, we employed a correlatedelectron methodology based upon the Pariser-Parr-Pople model Hamiltonian,coupled with the configuration interaction (CI) approach, and studiedstructures containing up to 42 carbon atoms. Our calculations, based uponlarge-scale CI expansions, reveal that the linear structures have intenseoptical absorption at the HOMO-LUMO gap, while the graphyne ones have those athigher energies. Thus, the opto-electronic properties depend on the topology ofthe {graphyne substructures, suggesting that they can be tuned by means ofstructural modifications. Our results are in very good agreement with theavailable experimental data.

Tunable Optoelectronic Properties of Triply-Bonded Carbon Molecules with Linear and Graphyne Substructures