Orbital hybridization of donor and acceptor to enhance the conductivity of mixed-stack complexes

Tomoko Fujino (), Ryohei Kameyama, Kota Onozuka, Kazuki Matsuo, Shun Dekura, Tatsuya Miyamoto, Zijing Guo, Hiroshi Okamoto, Toshikazu Nakamura, Kazuyoshi Yoshimi, Shunsuke Kitou, Taka-hisa Arima, Hiroyasu Sato, Kaoru Yamamoto, Akira Takahashi, Hiroshi Sawa, Yuiga Nakamura and Hatsumi Mori ()
Additional contact information
Tomoko Fujino: The University of Tokyo
Ryohei Kameyama: The University of Tokyo
Kota Onozuka: The University of Tokyo
Kazuki Matsuo: The University of Tokyo
Shun Dekura: The University of Tokyo
Tatsuya Miyamoto: The University of Tokyo
Zijing Guo: The University of Tokyo
Hiroshi Okamoto: The University of Tokyo
Toshikazu Nakamura: Institute for Molecular Science
Kazuyoshi Yoshimi: The University of Tokyo
Shunsuke Kitou: The University of Tokyo
Taka-hisa Arima: The University of Tokyo
Hiroyasu Sato: Rigaku Corporation
Kaoru Yamamoto: Okayama University of Science
Akira Takahashi: Nagoya Institute of Technology, Gokiso-cho, Showa-ku
Hiroshi Sawa: Nagoya University, Furo-cho
Yuiga Nakamura: Japan Synchrotron Radiation Research Institute (JASRI)
Hatsumi Mori: The University of Tokyo

Nature Communications, 2024, vol. 15, issue 1, 1-13

Abstract: Abstract Mixed-stack complexes which comprise columns of alternating donors and acceptors are organic conductors with typically poor electrical conductivity because they are either in a neutral or highly ionic state. This indicates that conductive carriers are insufficient or are mainly localized. In this study, mixed-stack complexes that uniquely exist at the neutral–ionic boundary were synthesized by combining donors (bis(3,4-ethylenedichalcogenothiophene)) and acceptors (fluorinated tetracyanoquinodimethanes) with similar energy levels and orbital symmetry between the highest occupied molecular orbital of the donor and the lowest unoccupied molecular orbital of the acceptor. Surprisingly, the orbitals were highly hybridized in the single-crystal complexes, enhancing the room-temperature conductivity (10−4–0.1 S cm−1) of mixed-stack complexes. Specifically, the maximum conductivity was the highest reported for single-crystal mixed-stack complexes under ambient pressures. The unique electronic structures at the neutral–ionic boundary exhibited structural perturbations between their electron-itinerant and localized states, causing abrupt temperature-dependent changes in their electrical, optical, dielectric, and magnetic properties.

Date: 2024
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DOI: 10.1038/s41467-024-47298-1

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