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Butterfly‐Shaped Nanographenes with Excellent Second Order Nonlinear Optical Properties: the Synergy of B/N and Azulene

Azulene, a simple polar polycyclic aromatic hydrocarbon with connected electron donor and acceptor (DA), ignites the hope to design second order nonlinear optical (NLO) molecular materials from pure nonpolar carbon nanomaterials. In the present work, by incorporating azulene between two coronenes, a butterfly-shaped nanographene (π-DA-π) is designed. One more electron in a N atom or one less electron in a B atom with respect to a C atom can polarize charge distribution in carbon nanomaterials, and further doping of B and N in the designed butterfly-shaped nanographene change the system from π-DA-π to D-π-A, leading to strong NLO responses, e.g., the largest static first hyperpolarizability even reaches 173.89×10−30 esu per heavy atom. The synergetic role of B, N and azulene in the nanographene is scrutinized, and such doping strategy provides an effective means for carbon-based functional materials design. The strong second order NLO responses of these butterfly-shaped carbon-based nanographenes under external fields, e.g., sum frequency generation and difference frequency generation, inspire future experimental exploration.

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