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Spin transport properties of 1,4,5,8-naphthalenetetracarboxylic dianhydride based molecular devices

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Abstract

Using density functional theory combined with the nonequilibrium Green's function method, spin-dependent transport properties of molecular devices consisting of the 1,4,5,8-naphthalenetetracarboxylic dianhydride (NTCDA) molecule anchored via C and O linkages to zigzag graphene nanoribbon (ZGNR) electrodes were systematically investigated. Calculation results showed that the two connection modes display a good spin transport performance in both parallel (P) and anti-parallel (AP) configurations. Particularly, oxygen connection significantly improves the spin filtration effect. These observations were validated by analyzing spin-resolved transmission spectra, band structures and spatial distribution of molecular orbitals within the bias window. Further comparison of the results of different models indicated that the linkage plays a crucial role in improving the spin transport properties for the proposed NTCDA–ZGNR system, giving them potential applications in high-performance multifunctional spintronic devices.

Graphical abstract: Spin transport properties of 1,4,5,8-naphthalenetetracarboxylic dianhydride based molecular devices

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Publication details

The article was received on 18 Aug 2019, accepted on 10 Oct 2019 and first published on 11 Oct 2019


Article type: Paper
DOI: 10.1039/C9CP04572D
Phys. Chem. Chem. Phys., 2019, Advance Article

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    Spin transport properties of 1,4,5,8-naphthalenetetracarboxylic dianhydride based molecular devices

    W. Wang, D. Gao, Y. Huang, T. Zhou and S. Wang, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP04572D

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