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- Title
Butterfly‐Shaped Nanographenes with Excellent Second‐Order Nonlinear Optical Properties: The Synergy of B/N and Azulene.
- Authors
Yang, Cui‐Cui; Ye, Jing; Quan Tian, Wei; Li, Wei‐Qi; Yang, Ling
- Abstract
Azulene, a simple polar polycyclic aromatic hydrocarbon with connected electron donor and acceptor (DA), ignites the hope of designing second‐order nonlinear optical (NLO) molecular materials from pure nonpolar carbon nanomaterials. In this work, a butterfly‐shaped nanographene (π−DA−π) was designed by incorporating azulene between two coronenes. One more electron in a N atom or one electron fewer 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 changes the system from π−DA−π to D−π−A, leading to strong NLO responses. For example, 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 a doping strategy is found to provide an effective means for the design of carbon‐based functional materials. The strong second‐order NLO responses of these butterfly‐shaped carbon‐based nanographenes under external fields, for example, sum frequency generation and difference frequency generation, could inspire future experimental exploration.
- Subjects
AZULENE; PHOTON upconversion; OPTICAL properties; CARBON-based materials; POLYCYCLIC aromatic hydrocarbons; MOLECULAR polarizability
- Publication
Chemistry - A European Journal, 2023, Vol 29, Issue 6, p1
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.202203110