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arXiv · 1709.02344

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

Deepak Kumar Rai·Himanshu Chakraborty·Alok Shukla
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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.

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Deepak Kumar Rai, Himanshu Chakraborty, Alok Shukla. 2017-09-07. Tunable Optoelectronic Properties of Triply-Bonded Carbon Molecules with Linear and Graphyne Substructures. https://doi.org/10.1021/acs.jpcc.7b08695

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