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Influence of Electronic Structure Modeling and Junction Structure on First-Principles Chiral Induced Spin Selectivity
Martin Sebastian Zöllner1, Aida Saghatchi1, Vladimiro Mujica2,3
1Department of Chemistry, University of Hamburg, 20146 Hamburg, Germany.
Journal of Chemical Theory and Computation
|November 10, 2020
Summary
The chiral induced spin selectivity (CISS) effect in molecular junctions is sensitive to computational modeling. Spin-orbit coupling from electrodes significantly influences spin polarization, not just molecular filtering.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Quantum Chemistry
Background:
- The chiral induced spin selectivity (CISS) effect is crucial for spintronics.
- Understanding CISS requires accurate theoretical modeling of molecular junctions.
Purpose of the Study:
- To investigate the impact of electronic structure and junction details on CISS calculations.
- To assess the sensitivity of Landauer/Green's function/two-component DFT methods to modeling choices for CISS.
Main Methods:
- First-principles calculations using Landauer/Green's function/two-component density functional theory.
- Modeling molecular junctions with ideal carbon helices and metal electrodes.
Main Results:
- Spin-orbit coupling inherited from electrodes plays a significant role in calculated spin polarization.
- The magnitude of CISS is sensitive to electrode cluster size, shape, material, and DFT parameters (exchange, spin-orbit coupling).
- Observed agreement with experiments may arise from error compensation due to parameter dependence.
Conclusions:
- First-principles calculations of CISS are highly sensitive to computational and structural parameters.
- The interplay of exchange and spin-orbit coupling is critical for describing magnetic responses in junctions.
- Further research is needed to clarify the exact mechanism and parameters governing the CISS effect.
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