中国物理B ›› 2022, Vol. 31 ›› Issue (4): 47202-047202.doi: 10.1088/1674-1056/ac3a5f

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Theoretical design of thermal spin molecular logic gates by using a combinational molecular junction

Yi Guo(郭逸)1, Peng Zhao(赵朋)1,†, and Gang Chen(陈刚)2   

  1. 1 School of Physics and Technology, University of Jinan, Jinan 250022, China;
    2 School of Physics and Electronics, Shandong Normal University, Jinan 250358, China
  • 收稿日期:2021-08-21 修回日期:2021-10-31 接受日期:2021-11-17 出版日期:2022-03-16 发布日期:2022-03-10
  • 通讯作者: Peng Zhao E-mail:ss_zhaop@ujn.edu.cn
  • 基金资助:
    Project supported by the Natural Science Foundation of Shandong Province, China (Grant No. ZR2021MA059) and the Major Scientific and Technological Innovation Project (MSTIP) of Shandong Province, China (Grant No. 2019JZZY010209).

Theoretical design of thermal spin molecular logic gates by using a combinational molecular junction

Yi Guo(郭逸)1, Peng Zhao(赵朋)1,†, and Gang Chen(陈刚)2   

  1. 1 School of Physics and Technology, University of Jinan, Jinan 250022, China;
    2 School of Physics and Electronics, Shandong Normal University, Jinan 250358, China
  • Received:2021-08-21 Revised:2021-10-31 Accepted:2021-11-17 Online:2022-03-16 Published:2022-03-10
  • Contact: Peng Zhao E-mail:ss_zhaop@ujn.edu.cn
  • Supported by:
    Project supported by the Natural Science Foundation of Shandong Province, China (Grant No. ZR2021MA059) and the Major Scientific and Technological Innovation Project (MSTIP) of Shandong Province, China (Grant No. 2019JZZY010209).

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摘要： Based on the density functional theory combined with the nonequilibrium Green function methodology, we have studied the thermally-driven spin-dependent transport properties of a combinational molecular junction consisting of a planar four-coordinate Fe molecule and a 15,16-dinitrile dihydropyrene/cyclophanediene molecule, with single-walled carbon nanotube bridge and electrode. Our results show that the magnetic field and light can effectively regulate the thermally-driven spin-dependent currents. Perfect thermal spin-filtering effect and good thermal switching effect are realized. The results are explained by the Fermi-Dirac distribution function, the spin-resolved transmission spectra, the spatial distribution of molecular projected self-consistent Hamiltonian orbitals, and the spin-resolved current spectra. On the basis of these thermally-driven spin-dependent transport properties, we have further designed three basic thermal spin molecular AND, OR, and NOT gates.

关键词: thermal molecular logic gate, thermally-driven spin-dependent transport, combinational molecular junction, nonequilibrium Green's function

Abstract: Based on the density functional theory combined with the nonequilibrium Green function methodology, we have studied the thermally-driven spin-dependent transport properties of a combinational molecular junction consisting of a planar four-coordinate Fe molecule and a 15,16-dinitrile dihydropyrene/cyclophanediene molecule, with single-walled carbon nanotube bridge and electrode. Our results show that the magnetic field and light can effectively regulate the thermally-driven spin-dependent currents. Perfect thermal spin-filtering effect and good thermal switching effect are realized. The results are explained by the Fermi-Dirac distribution function, the spin-resolved transmission spectra, the spatial distribution of molecular projected self-consistent Hamiltonian orbitals, and the spin-resolved current spectra. On the basis of these thermally-driven spin-dependent transport properties, we have further designed three basic thermal spin molecular AND, OR, and NOT gates.

Key words: thermal molecular logic gate, thermally-driven spin-dependent transport, combinational molecular junction, nonequilibrium Green's function

中图分类号:  (Spin polarized transport)

  • 72.25.-b
85.65.+h (Molecular electronic devices) 85.75.-d (Magnetoelectronics; spintronics: devices exploiting spin polarized transport or integrated magnetic fields)