The enhancement of nonlinear optical properties of azulene-based nanographene by N atoms: a finishing touch.

Ya Qing Zhang, Cui-Cui Yang, Jia-Ying Ma, Wei Quan Tian

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Article in Chemical science, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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4 authors at 1 institution in 1 country.

Ya Qing ZhangChongqing Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Chongqing University Huxi Campus Chongqing 401331 P. R. China tianwq@cqu.edu.cn.

Cui-Cui YangChongqing Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Chongqing University Huxi Campus Chongqing 401331 P. R. China tianwq@cqu.edu.cn.ORCID https://orcid.org/0000-0002-5880-8876

Jia-Ying MaChongqing Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Chongqing University Huxi Campus Chongqing 401331 P. R. China tianwq@cqu.edu.cn.

Wei Quan TianChongqing Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Chongqing University Huxi Campus Chongqing 401331 P. R. China tianwq@cqu.edu.cn.ORCID https://orcid.org/0000-0003-2112-4312

Chongqing University · CN

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No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Nonlinear optical (NLO) materials play an increasingly important role in optoelectronic devices, biomedicine, micro-nano processing, and other fields. The development of organic materials with strong second or (and) third NLO properties and a high stability is still challenging due to the unknown strategies for obtaining enhanced high order NLO properties. In the present work, π-conjugated systems are constructed by doping boron or (and) nitrogen atoms in the azulene moiety of azulene-based nanographenes (formed with an azulene chain with two bridging HCCHs at the two sides of the connecting CC bonds between azulenes, A1A2A3), and the NLO properties are predicted with time-dependent density functional theory based methods and a sum-over-states model. The doping of heteroatoms induces charge redistribution, tunes the frontier molecular orbital energy gap, changes the composition of some frontier molecular orbitals, and affects the NLO properties of those nanographenes. Among the designed nanographenes, the azulene-based nanographene with two nitrogen atoms at the two ends has the largest static first hyperpolarizability (91.30 × 10

Identifiers

PMID38332838

DOI10.1039/d3sc04443b

PMCPMC10848778

OpenAlexW4389567405

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.