Current spin polarization of a platform molecule with compression effect

doi:10.1088/1674-1056/ac4f53

中国物理B ›› 2022, Vol. 31 ›› Issue (7): 77202-077202.doi: 10.1088/1674-1056/ac4f53

Current spin polarization of a platform molecule with compression effect

Zhi Yang(羊志)¹, Feng Sun(孙峰)¹, Deng-Hui Chen(陈登辉)¹, Zi-Qun Wang(王子群)², Chuan-Kui Wang(王传奎)¹, Zong-Liang Li(李宗良)^1,†, and Shuai Qiu(邱帅)^1,‡

1 Shandong Key Laboratory of Medical Physics and Image Processing&Shandong Provincial Engineering and Technical Center of Light Manipulations, School of Physics and Electronics, Shandong Normal University, Jinan 250358, China;
2 Zao Zhuang University, Zao Zhuang 277160, China

收稿日期:2021-12-16 修回日期:2022-01-13 接受日期:2022-01-27 出版日期:2022-06-09 发布日期:2022-07-19
通讯作者: Zong-Liang Li, Shuai Qiu E-mail:lizongliang@sdnu.edu.cn;shuaiqiu@sdnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11974217 and 11874242) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2018MA037).

Current spin polarization of a platform molecule with compression effect

Zhi Yang(羊志)¹, Feng Sun(孙峰)¹, Deng-Hui Chen(陈登辉)¹, Zi-Qun Wang(王子群)², Chuan-Kui Wang(王传奎)¹, Zong-Liang Li(李宗良)^1,†, and Shuai Qiu(邱帅)^1,‡

1 Shandong Key Laboratory of Medical Physics and Image Processing&Shandong Provincial Engineering and Technical Center of Light Manipulations, School of Physics and Electronics, Shandong Normal University, Jinan 250358, China;
2 Zao Zhuang University, Zao Zhuang 277160, China

Received:2021-12-16 Revised:2022-01-13 Accepted:2022-01-27 Online:2022-06-09 Published:2022-07-19
Contact: Zong-Liang Li, Shuai Qiu E-mail:lizongliang@sdnu.edu.cn;shuaiqiu@sdnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11974217 and 11874242) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2018MA037).

摘要/Abstract

摘要： Using the first-principles method, the spin-dependent transport properties of a novel platform molecule containing a freestanding molecular wire is investigated by simulating the spin-polarized scanning tunneling microscope experiment with Ni tip and Au substrate electrodes. Transport calculations show that the total current increases as the tip gradually approaches to the substrate, which is consistent with the conductance obtained from previous experiment. More interestingly, the spin polarization (SP) of current modulated by compression effect has the completely opposite trend to the total current. Transmission analyses reveal that the reduction of SP of current with compression process originates from the promotion of spin-down electron channel, which is controlled by deforming the molecule wire. In addition, the density of states shows that the SP of current is directly affected by the organic-ferromagnetic spinterface. The weak orbital hybridization between the Ni tip and propynyl of molecule results in high interfacial SP, whereas the breaking of the C $\equiv$ C triple of propynyl in favor of the Ni-C-C bond induces the strong orbital hybridization and restrains the interfacial SP. This work proposes a new way to control and design the SP of current through organic-ferromagnetic spinterface using functional molecular platform.

关键词: molecular spintronics, spin-dependent transport, spin polarization, single-molecule junctions

Abstract: Using the first-principles method, the spin-dependent transport properties of a novel platform molecule containing a freestanding molecular wire is investigated by simulating the spin-polarized scanning tunneling microscope experiment with Ni tip and Au substrate electrodes. Transport calculations show that the total current increases as the tip gradually approaches to the substrate, which is consistent with the conductance obtained from previous experiment. More interestingly, the spin polarization (SP) of current modulated by compression effect has the completely opposite trend to the total current. Transmission analyses reveal that the reduction of SP of current with compression process originates from the promotion of spin-down electron channel, which is controlled by deforming the molecule wire. In addition, the density of states shows that the SP of current is directly affected by the organic-ferromagnetic spinterface. The weak orbital hybridization between the Ni tip and propynyl of molecule results in high interfacial SP, whereas the breaking of the C $\equiv$ C triple of propynyl in favor of the Ni-C-C bond induces the strong orbital hybridization and restrains the interfacial SP. This work proposes a new way to control and design the SP of current through organic-ferromagnetic spinterface using functional molecular platform.

Key words: molecular spintronics, spin-dependent transport, spin polarization, single-molecule junctions

中图分类号: (Spin polarized transport)

72.25.-b

75.47.-m (Magnetotransport phenomena; materials for magnetotransport) 85.75.-d (Magnetoelectronics; spintronics: devices exploiting spin polarized transport or integrated magnetic fields)

Zhi Yang(羊志), Feng Sun(孙峰), Deng-Hui Chen(陈登辉), Zi-Qun Wang(王子群), Chuan-Kui Wang(王传奎), Zong-Liang Li(李宗良), and Shuai Qiu(邱帅). Current spin polarization of a platform molecule with compression effect[J]. 中国物理B, 2022, 31(7): 77202-077202.

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Current spin polarization of a platform molecule with compression effect

Current spin polarization of a platform molecule with compression effect

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