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Supramolecular assembly of molecular wires alternating crown ethers and metal–halide complexes

Nature Chemistry volume 18, pages 639–647 (2026) Cite this article

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Abstract

Metal–halide complexes serve as key emissive centres in halide perovskites; however, precise control over their spatial organization through bottom-up assembly is challenging. Here we show that a crown-ether-assisted supramolecular assembly strategy can alternatingly connect metal–halide complexes and (crown ether@A)2+ (where ‘A’ is an alkaline earth metal cation) complexes into a one-dimensional molecular wire, which can then be packed into a hexagonal crystal structure. This process resulted in the creation of an (18C6@Ba)MnBr4 single crystal with green emission, achieving over 80% photoluminescence quantum yield and a narrow full width at half maximum. In addition, the non-centrosymmetric crystal structure gave rise to strong nonlinear optical responses, including second-harmonic generation. This versatile supramolecular assembly approach could be generalized to create various [M(I)X2]−, [M(I)X3]2−, [M(II)X4]2− and [M(III)X5]2− molecular wires, broadening the potential for diverse emission colours and distinct optical properties. This strategy provides a general design principle for constructing supramolecular metal–halide building blocks with diverse optical functionalities.

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Fig. 1: Supramolecular assembly of the crown ether/metal–halide alternating molecular wires.
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Fig. 2: Green emission with high PLQY and small FWHM from (18C6@Ba)MnBr4.
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Fig. 3: Nonlinear optical behaviour of (18C6@Ba)MnBr4 single crystals.
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Fig. 4: Three-dimensional compositional tunability of the supramolecular assembled crown ether/metal–halide alternating molecular wire.
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Fig. 5: The crystal structure and optical properties of (18C6@Ba)SbCl5 and (18C6@K)CuBr2.
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Data availability

All data needed to evaluate the conclusions in this study are present in the article or its Supplementary Information. The crystallographic information files have also been deposited in the Inorganic Crystal Structure Database under reference numbers CSD 2363409 ((18C6@Ba)NiBr4), 2363486 ((18C6@Ba)SbCl5), 2363487 ((18C6@Ba)MnCl4), 2363488 ((18C6@Ba)MnBr4), 2373592 ((18C6@Sr)MnCl4), 2373593 ((18C6@Ba)CdCl4), 2373594 ((18C6@Ba)CoBr4), 2373883 ((21C7@Ba)MnBr4), 2379057 ((18C6@Ba)CuBr3), 2379058 ((18C6@Ba)CuCl4), 2384789 ((18-Crown-6@K)CuBr2), 2481024 ((18-Crown6@Ba)MnBr4(twisted)) and 2481023 ((18-Crown-6@Sr)MnBr4). These data are available via CCDC at https://www.ccdc.cam.ac.uk/structures/, or by emailing data_request@ccdc.cam.ac.uk. The DFT data used to calculate the polarization are available via Zenodo at https://doi.org/10.5281/zenodo.16914630 (ref. 82). Source data are provided with this paper.

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Acknowledgements

We thank N. Settineri and S. Mirzaei from the University of California, Berkeley, for their invaluable assistance with SCXRD collection, with S. Mirzaei’s support being provided as part of O. Yaghi’s research group. We also thank E. Banyas for guidance on the polarization calculations. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under contract no. DE-AC02-05-CH11231 within the Fundamentals of Semiconductor Nanowire Program (KCPY23). Theoretical work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division under contract no. DE-AC02-05CH11231 within the Theory of Materials Program. Computational resources were provided by the National Energy Research Scientific Computing Center and the Molecular Foundry, DOE Office of Science User Facilities supported by the Office of Science, US Department of Energy under contract no. DE-AC02- 05CH11231. The work performed at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under the same contract. SCXRD studies were performed at the UC Berkeley College of Chemistry X-ray Crystallography. C.Z. and Y.J. acknowledge support from the Kavli ENSI Philomathia Graduate Student Fellowship. H.K.D.L. acknowledges support from the National Science Foundation’s Graduate Research Fellowship Program under grant no. DGE 1752814. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program under grant no. DGE 2146752 to D.C. Any opinions, findings and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.

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  1. These authors contributed equally: Heqing Zhu, Cheng Zhu, Han K. D. Le.

Authors and Affiliations

  1. Department of Chemistry, University of California, Berkeley, Berkeley, CA, USA

    Heqing Zhu, Han K. D. Le, Daniel Chabeda, Alexander M. Oddo, Yuxin Jiang, Lihini Jayasinghe, Yu Shan, Lior Verbitsky, Eran Rabani & Peidong Yang

  2. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA

    Heqing Zhu, Cheng Zhu, Han K. D. Le, Alexander M. Oddo, Yuxin Jiang, Lior Verbitsky, Sinéad M. Griffin, Eran Rabani & Peidong Yang

  3. Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, CA, USA

    Cheng Zhu, Chuxi Wen & Peidong Yang

  4. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, USA

    Bernard Field, Harishankar Jayakumar & Sinéad M. Griffin

  5. Kavli Energy NanoScience Institute, Berkeley, CA, USA

    Yuxin Jiang & Peidong Yang

  6. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA

    Yu Shan & Peidong Yang

  7. Fritz Haber Center for Molecular Dynamics, The Institute of Chemistry, The Institute of Applied Physics, The Hebrew University of Jerusalem, Jerusalem, Israel

    Eran Rabani

  8. The Institute of Applied Physics, The Hebrew University of Jerusalem, Jerusalem, Israel

    Eran Rabani

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Contributions

All authors contributed substantially to the work presented in this paper. C.Z., H.Z. and P.Y. conceived of the study. H.Z. and C.W. conducted the synthesis of the powders and single crystals. C.Z. and H.Z. conducted the SCXRD, powder XRD, PL, PLE, 2D PLE mapping, PLQY, CIE chromaticity assays and optical microscope imaging. H.K.D.L., H.Z. and H.J. conducted the SHG measurements. D.C. conducted the DFT and TDDFT calculations for PL. B.F. conducted the DFT calculations for SHG. A.M.O., H.Z., C.Z. and L.J. conducted the low-temperature PL and TRPL measurements. H.Z. and L.J. conducted 2D TRPL measurements. H.K.D.L. and H.Z. conducted the SEM and confocal microscope measurements. Y.J. conducted the laser-induced PL measurements. C.Z., H.Z., H.K.D.L. and P.Y. organized the paper. All authors participated in discussing the results and providing various sections and comments for the paper.

Corresponding author

Correspondence to Peidong Yang.

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Competing interests

Lawrence Berkeley National Laboratory has filed a patent (US Patent application no. 63/509,821) covering the supramolecular assembly strategy and the resulting metal–halide molecular wire materials described in the study, for which P.Y., C.Z. and H.Z. are listed as inventors. The other authors declare no competing interests.

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Supplementary information

Supplementary Information (download PDF )

Supplementary Figs. 1–36, Tables 1–19, justification for CheckCif Alerts and ORTEP-style illustrations of the structures.

Source data

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PL, PLE, 2D PLE and other optical spectroscopies.

Source Data Fig. 3 (download XLSX )

SHG response data.

Source Data Fig. 5 (download ZIP )

PL and PL spectra of (18C6@Ba)SbCl5 and (18C6@K)CuBr2.

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Zhu, H., Zhu, C., Le, H.K.D. et al. Supramolecular assembly of molecular wires alternating crown ethers and metal–halide complexes. Nat. Chem. 18, 639–647 (2026). https://doi.org/10.1038/s41557-026-02101-0

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