Cavity-mediated enhancement of CISS in DNA junctions

Using a model of the double-stranded DNA junction, we employ a nonequilibrium Green's function (NEGF) approach to theoretically study the chiral induced spin selectivity (CISS) effect both outside and inside the molecular cavity. We demonstrate that outside the cavity, spin polarization is sensitive to gate voltage, and we explain this sensitivity through the alternating character of DNA molecular orbitals. Inside the cavity, we show a 6 to 8 times increase in spin polarization and argue that this enhancement arises from the non-uniform distribution of escape rates among molecular orbitals, resulting in better and worse conducting channels. This, combined with the alternating character of the molecular orbitals, elucidates why electron population redistribution among the channels, induced by coupling to the cavity mode, leads to a change in spin polarization. We hope that experimental verification of the proposed polarization enhancement will occur in the near future.

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Publication Details

Journal
Physical Chemistry Chemical Physics
Published
2025-01-01
DOI
https://doi.org/10.1039/d5cp02200b
Citations
1
Primary Topic
Molecular Junctions and Nanostructures
Type
article
Field-Weighted Citation Impact
0.73

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article

Cavity-mediated enhancement of CISS in DNA junctions

Anqi Li, Michael Galperin
1 citations
Physical Chemistry Chemical Physics
Molecular Junctions and Nanostructures
0.73
article

Cavity-mediated enhancement of CISS in DNA junctions

Anqi Li, Michael Galperin
article en
1 citations

Abstract

Using a model of the double-stranded DNA junction, we employ a nonequilibrium Green's function (NEGF) approach to theoretically study the chiral induced spin selectivity (CISS) effect both outside and inside the molecular cavity. We demonstrate that outside the cavity, spin polarization is sensitive to gate voltage, and we explain this sensitivity through the alternating character of DNA molecular orbitals. Inside the cavity, we show a 6 to 8 times increase in spin polarization and argue that this enhancement arises from the non-uniform distribution of escape rates among molecular orbitals, resulting in better and worse conducting channels. This, combined with the alternating character of the molecular orbitals, elucidates why electron population redistribution among the channels, induced by coupling to the cavity mode, leads to a change in spin polarization. We hope that experimental verification of the proposed polarization enhancement will occur in the near future.

Physical Chemistry Chemical PhysicsVol. 27(34)
Tel Aviv University (IL), University of California San Diego (US)
National Science Foundation, Division of Chemistry
Openalex Percentile: Top 25%
Molecular Junctions and Nanostructures
0.73
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