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Spin Transport Properties of 1,4,5,8-naphthalenetetracarboxylic Dianhydride Based Molecular Devices

Spin Transport Properties of 1,4,5,8-naphthalenetetracarboxylic Dianhydride Based Molecular Devices

Wenjing Wang, Denglei Gao, Yucheng Huang, Tao Zhou, Sufan Wang

Phys Chem Chem Phys. 2019 Nov 28;21(44):24650-24658.

PMID: 31674629

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP81301	1,4,5,8-Naphthalenetetracarboxylic dianhydride		81-30-1	Price

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