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Effect of Electron and Hole Injection on Spin Polarization in Bis-(8-hydroxyquinoline) Zinc Molecule

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Abstract

The spintronic properties of molecules are essential for the development of multifunctional organic spintronic devices. Here, the spin polarization of bis-(8-hydroxyquinoline) zinc (Znq2) molecule upon electron and hole injection has been theoretically studied by using density-functional theory calculations. It is found that both the injected excess electrons and holes are highly spin polarized in Znq2, leading to an approximately linearly increased magnetic moments with the amount of the charge injected. Our calculation also reveals that the spin polarization upon excess electron and hole injection may attribute to the exchange splitting of lowest unoccupied molecular orbital (LUMO)-related p states of N and C atoms of pyridyl rings and the highest occupied molecular orbital (HOMO)-related p states of O and C atoms of the phenoxide rings, respectively. The d0 ferromagnetism in the charge-injected Znq2 molecule is quite promising for organic spintronic devices.

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Acknowledgements

The authors are grateful for the financial support from the National Natural Science Foundation of China (No. 11874237) and the Major Program of Shandong Province Natural Science Foundation (No. ZR2019ZD43). We also thank the National Supercomputer Center in Jinan for providing high performance computation.

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Authors and Affiliations

  1. College of Physics and Electronic Engineering, Qilu Normal University, Jinan, 250200, Shandong, China

    Huimin Yuan, Xiaojuan Yuan & Hongxia Bu

  2. Department of Physics, East China University of Science and Technology, Shanghai, 200237, China

    Hongyu Zhang

  3. School of Microelectronics, Shandong University, Jinan, 250100, China

    Zhiyong Pang & Xijian Zhang

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  1. Huimin Yuan
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  2. Hongyu Zhang
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  3. Xiaojuan Yuan
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Correspondence to Huimin Yuan or Hongxia Bu.

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Yuan, H., Zhang, H., Yuan, X. et al. Effect of Electron and Hole Injection on Spin Polarization in Bis-(8-hydroxyquinoline) Zinc Molecule. J Supercond Nov Magn 35, 455–461 (2022). https://doi.org/10.1007/s10948-021-06077-5

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  • DOI: https://doi.org/10.1007/s10948-021-06077-5

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