Theoretical Studies on the Electronic Structure of Nano-graphenes for Applications in Nonlinear Optics

doi:10.1007/s40242-021-1090-x

Abstract

Abstract: In this work, azulene is introduced into nano-graphene with coronene center to enhance the second-order nonlinear optical (NLO) properties. The sum-over-states(SOS) model based calculations demonstrate that dipolar contributions are larger than octupolar contributions to the static first hyperpolarizability(〈β₀〉) in most nano-graphenes except those with high symmetry(e.g., a C₂_v nano-graphene has octupolar contributions Φ^J=3 up to 59.0% of the 〈β₀〉). Nano-graphenes containing two parallel orientating azulenes (i.e., Out-P and Out-P_s) have large dipole moments, while their ground state is triplet. Introducing B/N/BN atoms into the positions with a high spin density transfers the ground state of Out-P and Out-P_s to closed-shell singlet, and the Out-P_s-2N has a large 〈β₀〉 of 1621.67×10⁻³⁰ esu. Further addition of an electron donor(NH₂) at the pentagon end enhances the 〈β₀〉 to 1906.22×10⁻³⁰ esu. The two-dimensional second-order NLO spectra predicted by using the SOS model find strong sum frequency generations and difference frequency generations, especially in the near-infrared and visible regions. The strategies to stabilize the electronic structure and improve the NLO properties of azulene-defect carbon nanomaterials are proposed, and those strategies to engineer nano-graphenes to be semiconducting while maintaining the π-framework are exten-dable to other similar systems.

Key words: Nonlinear optics, Azulene-defect nano-graphene, Two-dimensional second-order nonlinear optical spectrum, Sum frequency generation, Difference frequency generation

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CHEN Kaichun, ZHENG Xuelian, YANG Cuicui, TIAN Wei Quan, LI Weiqi, YANG Ling. Theoretical Studies on the Electronic Structure of Nano-graphenes for Applications in Nonlinear Optics[J]. Chemical Research in Chinese Universities, 2022, 38(2): 579-587.

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URL: https://crcu.jlu.edu.cn/EN/10.1007/s40242-021-1090-x

https://crcu.jlu.edu.cn/EN/Y2022/V38/I2/579

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