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

TL;DR

This study computationally investigates triply-bonded hydrocarbons with linear and graphyne structures, revealing how their topology influences optical properties, which can be tuned for optoelectronic applications.

Contribution

It provides a detailed computational analysis of electronic and optical properties of triply-bonded hydrocarbons with novel structures using advanced CI methods.

Findings

Linear structures show intense absorption at HOMO-LUMO gap

Graphyne structures absorb at higher energies

Opto-electronic properties are tunable via structural modifications

Abstract

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 opto-electronic device applications. For the purpose, 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 opto-electronic 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.