Spin-polarized electrical transport properties of organic radicals in presence of zigzag-graphene nanoribbon leads

Sudip Sarkar, Ameet Kumar, Daeheum Cho

Research output: Contribution to journalArticlepeer-review

Abstract

The present work delves into the spin-polarized transport property of organic radicals sandwiched between two zigzag-graphene nanoribbon (ZGNR) electrodes by employing density functional theory and nonequilibrium Green’s function technique. We demonstrated that the magnetic center(s) of the radical can manipulate the localized edge states of the ZGNR in the scattering region, causing ferromagnetic coupling. Such manipulation of the magnetic edges results in a high spin-filter effect in molecular junctions, and even the antiferromagnetic diradicals serve as nearly perfect spin filters. We have confirmed that this is a general phenomenon of ZGNR by analyzing two antiferromagnetic diradicals and a doublet. The spin-polarized density of states, transmission spectra, and current vs voltage curves of the systems provide strong evidence for our findings. This research strongly suggests that ZGNRs attached with organic radicals could be the perfect building blocks for spintronic materials.

Original languageEnglish
Article number044703
JournalJournal of Chemical Physics
Volume160
Issue number4
DOIs
StatePublished - 28 Jan 2024

Fingerprint

Dive into the research topics of 'Spin-polarized electrical transport properties of organic radicals in presence of zigzag-graphene nanoribbon leads'. Together they form a unique fingerprint.

Cite this