dc.contributor.authorHuang, Jing
dc.contributor.authorXu, Ke
dc.contributor.authorLei, Shulai
dc.contributor.authorSu, Haibin
dc.contributor.authorYang, Shangfeng
dc.contributor.authorLi, Qunxiang
dc.contributor.authorYang, Jinlong
dc.date.accessioned2013-03-01T02:06:47Z
dc.date.available2013-03-01T02:06:47Z
dc.date.copyright2012en_US
dc.date.issued2012
dc.identifier.citationHuang, J., Xu, K., Lei, S., Su, H., Yang, S., Li, Q., et al. (2012). Iron-phthalocyanine molecular junction with high spin filter efficiency and negative differential resistance. The Journal of Chemical Physics, 136(6), 064707.en_US
dc.identifier.issn0021-9606en_US
dc.identifier.urihttp://hdl.handle.net/10220/9314
dc.description.abstractWe investigate the spin transport properties of iron-phthalocyanine (FePc) molecule sandwiched between two N-doped graphene nanoribbons (GNRs) based on the density functional theory and nonequilibrium Green's function methods. Our calculated results clearly reveal that the FePc molecular junction has high spin-filter efficiency as well as negative differential resistance (NDR). The zero-bias conductance through FePc molecule is dominated by the spin-down electrons, and the observed NDR originates from the bias-dependent effective coupling between the FePc molecular orbitals and the narrow density of states of electrodes. The remarkable high spin-filter efficiency and NDR are robust regardless of the edge shape and the width of GNRs, and the N-doping site in GNRs. These predictions indicate that FePc junction holds great promise in molecular electronics and spintronics applications.en_US
dc.language.isoenen_US
dc.relation.ispartofseriesThe Journal of chemical physicsen_US
dc.rights© 2012 American Institute of Physics. This paper was published in The Journal of Chemical Physics and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at the following official DOI: [http://dx.doi.org/10.1063/1.3684551]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.en_US
dc.subjectDRNTU::Engineering::Materials::Mechanical strength of materials
dc.titleIron-phthalocyanine molecular junction with high spin filter efficiency and negative differential resistanceen_US
dc.typeJournal Article
dc.contributor.schoolSchool of Materials Science and Engineeringen_US
dc.identifier.doihttp://dx.doi.org/10.1063/1.3684551
dc.description.versionPublished versionen_US


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