Optimization of donors, acceptors and bridges for novel organic electro-optic materials

Wu, Shuangke; Feng, Shuhui; Huang, Zhihan; Liu, Chuying; Zhang, Yu; Zhang, Weijun; He, Wenlo-ng; Huo, Fuyang; Liu, Fenggang

doi:10.1039/d4tc01911c

J. Mater. Chem. C

2024

DOI: 10.1039/d4tc01911c

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Optimization of donors, acceptors and bridges for novel organic electro-optic materials

Shuangke Wu,

Shuhui Feng,

Zhihan Huang

et al.

Abstract: To investigate the effects of different donors, acceptors, and electron bridges on the various properties of novel organic electro-optic materials. We synthesized and systematically researched 12 chromophores with different donors...

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Ultralarge Hyperpolarizability, Novel Ladder‐Type Heteroarenes Electro‐Optic Chromophores: Influence of Fused Heterocyclic π‐System and Push–Pull Effect on Nonlinear Optical Properties

Sun

2024

Int J of Quantum Chemistry

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A new series of ladder‐type heteroarenes electro‐optic (EO) chromophores based on unique fused oligothiophene, oligofuran, and oligopyrrole bridge with a strong push–pull effect were designed, and their distinctive electric structure and nonlinear optical (NLO) properties were investigated by multiple methods, including DOS analysis, CPKS method, SOS model, TSM model, and hyperpolarizability density analysis. Interestingly, it is found that the introduction of different strengths of donor and acceptor moieties, the nature of ladder‐type heteroarenes bridge, and the medium polarity play critical roles in achieving ultra‐large hyperpolarizabilities. Encouragingly, the DN1‐6Fu‐AS1 and DN1‐6Py‐AS1 both exhibit ultra‐large βprj values (up to 12965.5 × 10−30 esu) and βtot value (up to 13238.2 × 10−30 esu), owing to their exceptionally low transitions energy and large variation of dipole moment. The DO2‐6Fu‐AO2, DO2‐6Th‐AO2, DO2‐6Fu‐AS1, and DO2‐6Th‐AS1, exhibit very deep HOMO levels, which are expected to have superior air stability and effectively prevent large leakage currents. Hirshfeld surface analysis and interaction region indicator analysis were employed to explore the noncovalent interactions in the dimer. The DO2‐6Fu‐AS1 and DO2‐6Py‐AS1 show the outstanding electro‐optical Pockels effect, and DN1‐6Fu‐AO2 exhibit large SHG responses. These unique and brand‐new push‐pull ladder‐type heteroarenes chromophores are promising candidates for chip‐scale EO modulators, and electronic and photonic devices in emerging communication, energy, analog, and digital technologies.

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Ultralarge Hyperpolarizability, Novel Ladder‐Type Heteroarenes Electro‐Optic Chromophores: Influence of Fused Heterocyclic π‐System and Push–Pull Effect on Nonlinear Optical Properties

Sun

2024

Int J of Quantum Chemistry

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Optimization of donors, acceptors and bridges for novel organic electro-optic materials

Abstract: To investigate the effects of different donors, acceptors, and electron bridges on the various properties of novel organic electro-optic materials. We synthesized and systematically researched 12 chromophores with different donors...

Cited by 1 publication

References 37 publications

Ultralarge Hyperpolarizability, Novel Ladder‐Type Heteroarenes Electro‐Optic Chromophores: Influence of Fused Heterocyclic π‐System and Push–Pull Effect on Nonlinear Optical Properties

Ultralarge Hyperpolarizability, Novel Ladder‐Type Heteroarenes Electro‐Optic Chromophores: Influence of Fused Heterocyclic π‐System and Push–Pull Effect on Nonlinear Optical Properties

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