Magnetic field- and light-driven spin molecular logic gates: A first-principles study

• Published in: Physica. E, Low-dimensional systems & nanostructures Vol. 121; p. 114130
• Main Authors: He, Han-Bin, Zhao, Peng
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.07.2020
• Subjects: Carbon nanotube; Molecular device; Molecular logic gate; Spin-polarized transport; Carbon nanotube; Spin-polarized transport; Molecular logic gate; Molecular device
• ISSN: 1386-9477; 1873-1759
• DOI: 10.1016/j.physe.2020.114130

We design a novel combinational molecular device consisting of a planar four-coordinate Fe molecule and a 15,16-dinitrile dihydropyrene/cyclophanediene molecule with carbon nanotube bridge and electrode, and investigate its spin-polarized transport properties using density functional theory and non-equilibrium Green's function formalism. The results show the spin-polarized currents are strongly dependent on the magnetic field and light modulations. Perfect spin filtering and large switching effects are realized. The results are explained by spin-resolved transmission spectra, energy levels of molecular projected self-consistent Hamiltonian orbitals, and their spatial distributions. Based on the spin-polarized transport properties, we propose spin molecular AND, OR and NOT gates. Magnetic field- and light-driven spin molecular AND, OR and NOT gates are designed based on the spin-polarized transport properties of a combinational molecular device consisting of a planar four-coordinate Fe molecule and a 15,16-dinitrile dihydropyrene/cyclophanediene molecule with carbon nanotube bridge and electrode. [Display omitted] •Spin-polarized transport properties of a novel combinational molecular device are investigated.•Spin-polarized currents are strongly dependent on the external magnetic field and light modulations.•Perfect spin filtering and large switching effects are realized.•Magnetic field- and light-driven spin molecular AND, OR and NOT gates are designed.