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  • Electronic structures of sp...
    Cai, Linlin; Tian, Yanli; Yuan, Xiaobo; Hu, Guichao; Ren, Junfeng

    Applied surface science, 12/2016, Volume: 389
    Journal Article

    Display omitted The properties of organic/ferromagnetic interfaces and their influences on the device functionalities have attracted people's interests in organic spintronics. Based on density functional theory, the spin polarization properties of a thiophene molecule which is adsorbed at Co(001), Fe(100), and Ni(111) surfaces are discussed, where the sulfur atoms in the thiophene molecule is placed directly above the atom of the electrodes. It is found that the same molecule interact with different electrodes induce different spin polarization properties and the biggest spin polarization will be obtained when the thiophene molecule adsorbed at the Fe(100) surface, which means that thiophene/Fe interface has high spin polarized injection efficiency. There is a promising expectation in organic spintronics by using Fe as the ferromagnetic electrode. There are charge transfers between the thiophene molecule and the Fe atoms. The spin polarization of the thiophene molecule is originated from the interfacial orbital hybridizations between the 3d orbital of Fe atoms and the 2p hybridized orbital of carbon atoms and sulfur atom. The spin polarization properties could be tuned by changing the adsorption electrodes, which is favorable for the building of molecular spintronic devices. Spin polarization of the thiophene molecule at three different contact configurations near the Fermi level. •Thiophene molecule could be spin polarized when adsorbed at Co(001), Fe(100), and Ni(111) surfaces.•The biggest spin polarization will be obtained when the thiophene molecule adsorbed at the Fe(100) surface.•The spin polarization is originated from the interfacial orbital hybridizations between the 3d orbital of ferromagnetic electrodes and the 2p orbital of the thiophene molecule. First principles calculations are adopted to study the spin polarization properties of thiophene molecule which adsorbed at the Co, Fe, and Ni electrode surfaces. The density of states, spin-polarized density distributions as well as the differential charge density distributions are obtained. It is found that the p orbital of the thiophene molecule will interact with the d orbital of the ferromagnetic electrodes, which will generate new spin coupling states and lead to obvious spin polarization in the thiophene molecule. Different electrodes induce different spin polarization properties, and in which the Fe electrode will bring the biggest spin polarization of the thiophene molecule. People can selectively and efficiently inject spin polarized electrons into molecules by choosing suitable ferromagnetic electrodes in organic spintronic devices.