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The Anomalous Effect of Quantum Interference in Organic Spin Filters

preprint
revised on 07.09.2020 and posted on 08.09.2020 by Ashima Bajaj, Prabhleen Kaur, Aakanksha Sud, Marco Berritta, Md. Ehesan Ali
The molecular topology in the single-molecular nano-junctions through which the de Broglie wave propagates plays a crucial role in controlling the molecular conductance. The enhancement and reduction of the conductance due to constructive and destructive Quantum Interference (QI) in para and meta connected molecules respectively has already been well established. Herein, we investigated the influence of QI on spin transport in the molecular junctions containing organic radicals as magnetic centres. The role of the localized spins on the QI as well as on spin filtering capability is investigated employing density functional theory in combination with non-equilibrium Green's function (NEGF-DFT) techniques. Various organic radicals including nitroxide (NO), phenoxy (PO) and methyl (CH2) radicals attached to the central benzene ring of pentacene with different terminal connections (para and meta) to gold electrodes are examined. Due to more obvious QI effects, para connected pentacene is found to be more conductive than meta one. Surprisingly, on incorporating a radical centre, along with spin filtering, a significant quenching of QI effects is observed which manifests itself in such a way that the conductance of meta coupled radicals is found to be more than para by two orders of magnitude. The decoherence induced by radical centre is analysed and discussed in terms of spin-spin coupling of radical's unpaired electron with the tunneling electrons.

Funding

Department of Science and Technology through SERB-ECR project no. ECR/2016/000362

Department of Science and Technology through project no. DST/INT/SWD/VR/P- 01/2016

History

Email Address of Submitting Author

ashima.ph17226@inst.ac.in

Institution

Institute of Nano Science and Technology

Country

India

ORCID For Submitting Author

0000-0002-1179-063X

Declaration of Conflict of Interest

No Conflict of Interest

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