Designing a mechanically driven spin-crossover molecular switch via organic embedding
arXiv:2105.08699 · doi:10.1039/D1NA00407G
Abstract
Among spin-crossover complexes, Fe-porphyrin (FeP) stands out for molecular spintronic applications: An intricate, yet favourable balance between ligand fields, charge transfer, and the Coulomb interaction makes FeP highly manipulable, while its planar structure facilitates device integration. Here, we theoretically design a mechanical spin-switch device in which external strain triggers the intrinsic magneto-structural coupling of FeP through a purely organic embedding. Exploiting the chemical compatibility and stretchability of graphene nanoribbon electrodes, we overcome common reliability and reproducibility issues of conventional inorganic setups. The competition between the Coulomb interaction and distortion-induced changes in ligand fields requires methodologies beyond the state-of-the-art: Combining density functional theory with many-body techniques, we demonstrate experimentally feasible tensile strain to trigger a low-spin () to high-spin () crossover. Concomitantly, the current through the device toggles by over an order of magnitude, adding a fully planar mechanical current-switch unit to the panoply of molecular spintronics.
arXiv comment6 pages, 4 figures plus Supporting Information and TOC graphics
References in corpus (22)
- The numerical renormalization group method for quantum impurity systems
- Supramolecular Spin Valves
- Magnetoresistance through a single molecule
- Electric Field Controlled Magnetic Anisotropy in a Single Molecule
- Electrical manipulation of spin states in a single electrostatically gated transition-metal complex
- Mechanically Controlled Quantum Interference in Graphene Break Junctions
- Complex edge effects in zigzag graphene nanoribbons due to hydrogen loading
- Exchange coupling inversion in a high-spin organic triradical molecule
- Graphene as a reversible spin manipulator of molecular magnets
- Electrically addressing the spin of a magnetic porphyrin through covalently connected graphene electrodes
- Quantum interference assisted spin filtering in graphene nanoflakes
- Towards a full ab initio theory of strong electronic correlations in nanoscale devices
- Quantum transport simulation scheme including strong correlations and its application to organic radicals adsorbed on gold
- Iron porphyrin molecules on Cu(001): Influence of adlayers and ligands on the magnetic properties
- Interplay between destructive quantum interference and symmetry-breaking phenomena in graphene quantum junctions
- Realistic theory of electronic correlations in nanoscopic systems
- Control of oxidation and spin state in a single-molecule junction
- Correlated electron behavior of metalorganic molecules: insights from density functional theory combined with many-body effects using exact diagonalization
- Visualizing Intramolecular Distortions as the Origin of Transverse Magnetic Anisotropy
- Kondo screening in Co adatoms with full Coulomb interaction
- Smart local orbitals for efficient calculations within density functional theory and beyond
- Role of charge transfer in hybridization-induced spin transition in metal-organic molecules