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Quadratic nonlinear optical properties (NLO) of Borazino (B3N3) doped nanographenes.


Borazino-doped nanographenes belong to a special class of flat heteroaromatic networks comprising one or more fully formed borazino (B3N3) units in their framework. Such systems carry the same number of electrons and feature similar structural forms as pristine nanographenes but they are characterized by different optoelectronic properties. As their full carbon analogues, borazino-doped graphene molecules could serve as excellent candidate molecules for flexible organic electronic and optical devices. In this work, we provide the results of a systematic study dealing with the effect of borazino units on the quadratic microscopic nonlinear optical (NLO) properties of finite graphene sections. These symmetry dependent quantities describe the nonlinear polarization (hyperpolarization) of the electron cloud of molecules in the presence of external electric fields and they are associated to fundamental processes of extreme technological interest in the realm of nonlinear optics. More precisely, we investigate the evolution of the first dipole hyperpolarizability in several, purposely chosen, borazino-doped graphene flakes and ribbons, relying on long-range corrected density functional methods. Our results point out that the presence of “inorganic benzene” in the honeycomb structure of graphene finite sections gives rise to some impressive structure-property variations driven by local electron delocalization effects. The take home message of this work suggests that borazino doping could deliver a vast assortment of nanographene molecules bearing amplified octupolar and/or dipolar NLO responses that could be fine-tuned by applying minor modifications in the structure and morphology of their edges.

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Publication details

The article was received on 05 May 2017, accepted on 17 Jun 2017 and first published on 17 Jun 2017

Article type: Paper
DOI: 10.1039/C7TC01963G
Citation: J. Mater. Chem. C, 2017, Accepted Manuscript
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    Quadratic nonlinear optical properties (NLO) of Borazino (B3N3) doped nanographenes.

    N. Otero, C. Pouchan and P. Karamanis, J. Mater. Chem. C, 2017, Accepted Manuscript , DOI: 10.1039/C7TC01963G

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