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A group-theoretic approach to the origin of chirality-induced spin selectivity in non-magnetic molecular junctions
- Source :
- Dednam, W, García-Blázquez, M A, Zotti, L A, Lombardi, E B, Sabater, C, Pakdel, S & Palacios, J J 2023, ' A Group-Theoretic Approach to the Origin of Chirality-Induced Spin-Selectivity in Nonmagnetic Molecular Junctions ', ACS Nano, vol. 17, no. 7, pp. 6452-6465 . https://doi.org/10.1021/acsnano.2c11410
- Publication Year :
- 2022
-
Abstract
- Spin-orbit coupling gives rise to a range of spin-charge interconversion phenomena in non-magnetic systems where certain spatial symmetries are reduced or absent. Chirality-induced spin selectivity (CISS), a term that generically refers to a spin-dependent electron transfer in non-magnetic chiral systems, is one such case, appearing in a variety of seemingly unrelated situations ranging from inorganic materials to molecular devices. In particular, the origin of CISS in molecular junctions is a matter of an intense current debate. Here we derive a set of geometrical conditions for this effect to appear, hinting at the fundamental role of symmetries beyond otherwise relevant quantitative issues. Our approach, which draws on the use of point-group symmetries within the scattering formalism for transport, shows that electrode symmetries are as important as those of the molecule when it comes to the emergence of a spin-polarization and, by extension, to the possible appearance of CISS. It turns out that standalone metallic nanocontacts can exhibit spin-polarization when relative rotations which reduce the symmetry are introduced. As a corollary, molecular junctions with $\textbf{achiral}$ molecules can also exhibit spin-polarization along the direction of transport, provided that the whole junction is chiral in a specific way. This formalism also allows the prediction of qualitative changes of the spin-polarization upon substitution of a chiral molecule in the junction with its enantiomeric partner. Quantum transport calculations based on density functional theory corroborate all of our predictions and provide further quantitative insight within the single-particle framework.<br />34 pages, 4 figures, 1 table
- Subjects :
- Chemical Physics (physics.chem-ph)
Condensed Matter - Materials Science
Condensed Matter - Mesoscale and Nanoscale Physics
General Engineering
Materials Science (cond-mat.mtrl-sci)
FOS: Physical sciences
General Physics and Astronomy
Spin-polarization
DFT calculations
Symmetry
Quantum transport
Enantiomers
Physics - Chemical Physics
Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
General Materials Science
Chirality
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Journal :
- Dednam, W, García-Blázquez, M A, Zotti, L A, Lombardi, E B, Sabater, C, Pakdel, S & Palacios, J J 2023, ' A Group-Theoretic Approach to the Origin of Chirality-Induced Spin-Selectivity in Nonmagnetic Molecular Junctions ', ACS Nano, vol. 17, no. 7, pp. 6452-6465 . https://doi.org/10.1021/acsnano.2c11410
- Accession number :
- edsair.doi.dedup.....bcdef37c5312d27dec40922b933cd84a